WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	CH₃Cl
Symmetry	C3V
Basis	6-31G(d)
RB3LYP Energy	-500.108532506 Hartree
Dipole Moment	2.0819 Debye
Server	batch (314416)
CPU time	15.1 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	156.4996492	5.22026638842
b	13.0396004	0.43495425092
c	13.0396004	0.43495425092

Partial Charges

Atom	Symbol	Charge
1	C	-0.517657
2	Cl	-0.089581
3	H	0.202413
4	H	0.202413
5	H	0.202413

Molecular Orbitals

Display Range		- / 40
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-101.53524 Hartree
2	A1	2	-10.24591 Hartree
3	A1	2	-9.45162 Hartree
4	A1	2	-7.21583 Hartree
5	E	2	-7.20557 Hartree
6	E	2	-7.20557 Hartree
7	A1	2	-0.84843 Hartree
8	A1	2	-0.68041 Hartree
9	E	2	-0.45237 Hartree
10	E	2	-0.45237 Hartree
11	A1	2	-0.41221 Hartree
12	E	2	-0.29645 Hartree
13	E	2	-0.29645 Hartree
14	A1	0	0.02599 Hartree
15	A1	0	0.10648 Hartree
16	E	0	0.14277 Hartree
17	E	0	0.14277 Hartree
18	A1	0	0.40238 Hartree
19	A1	0	0.44330 Hartree
20	E	0	0.46092 Hartree
21	E	0	0.46092 Hartree
22	E	0	0.52648 Hartree
23	E	0	0.52648 Hartree
24	A1	0	0.55545 Hartree
25	E	0	0.83731 Hartree
26	E	0	0.83731 Hartree
27	A1	0	0.87610 Hartree
28	E	0	0.89659 Hartree
29	E	0	0.89659 Hartree
30	E	0	0.93354 Hartree
31	E	0	0.93354 Hartree
32	A1	0	1.03068 Hartree
33	A1	0	1.24131 Hartree
34	E	0	1.68200 Hartree
35	E	0	1.68200 Hartree
36	A1	0	2.12476 Hartree
37	E	0	2.20497 Hartree
38	E	0	2.20497 Hartree
39	A1	0	4.08482 Hartree
40	A1	0	4.29938 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.65262
2	Cl	-0.08456
3	H	0.24573
4	H	0.24573
5	H	0.24573

Natural Atomic Orbitals

Display Range		- / 40
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994254	-10.245878992 Hartree
2	C1 Val(2s)	1.196024482	-0.290663502 Hartree
3	C1 Ryd(3s)	0.000214149	1.068904062 Hartree
4	C1 Ryd(4s)	0.000013571	4.119782534 Hartree
5	C1 Val(2p)	1.271930472	-0.126804465 Hartree
6	C1 Ryd(3p)	0.000707963	0.571469938 Hartree
7	C1 Val(2p)	1.271930472	-0.126804465 Hartree
8	C1 Ryd(3p)	0.000707963	0.571469938 Hartree
9	C1 Val(2p)	0.903382311	-0.148523379 Hartree
10	C1 Ryd(3p)	0.000997818	0.555957072 Hartree
11	C1 Ryd(3d)	0.001128435	1.979584308 Hartree
12	C1 Ryd(3d)	0.001022848	1.770883228 Hartree
13	C1 Ryd(3d)	0.001022848	1.770883228 Hartree
14	C1 Ryd(3d)	0.001128435	1.979584308 Hartree
15	C1 Ryd(3d)	0.002418369	1.941609051 Hartree
16	Cl2 Cor(1s)	1.999999994	-101.465855024 Hartree
17	Cl2 Cor(2s)	1.999996931	-9.520700279 Hartree
18	Cl2 Val(3s)	1.867767788	-0.719839793 Hartree
19	Cl2 Ryd(4s)	0.002856568	0.541171097 Hartree
20	Cl2 Ryd(5s)	0.000000025	4.240461658 Hartree
21	Cl2 Cor(2p)	1.999998925	-7.205524323 Hartree
22	Cl2 Val(3p)	1.980708358	-0.304026490 Hartree
23	Cl2 Ryd(4p)	0.001571545	0.481107237 Hartree
24	Cl2 Cor(2p)	1.999998925	-7.205524323 Hartree
25	Cl2 Val(3p)	1.980708358	-0.304026490 Hartree
26	Cl2 Ryd(4p)	0.001571545	0.481107237 Hartree
27	Cl2 Cor(2p)	1.999992446	-7.215844018 Hartree
28	Cl2 Val(3p)	1.236818252	-0.254168860 Hartree
29	Cl2 Ryd(4p)	0.003866461	0.471594714 Hartree
30	Cl2 Ryd(3d)	0.000006659	0.885832893 Hartree
31	Cl2 Ryd(3d)	0.001406040	0.940022479 Hartree
32	Cl2 Ryd(3d)	0.001406040	0.940022479 Hartree
33	Cl2 Ryd(3d)	0.000006659	0.885832893 Hartree
34	Cl2 Ryd(3d)	0.005877948	1.148760874 Hartree
35	H3 Val(1s)	0.753056583	0.085109933 Hartree
36	H3 Ryd(2s)	0.001215465	0.598047110 Hartree
37	H4 Val(1s)	0.753056583	0.085109933 Hartree
38	H4 Ryd(2s)	0.001215465	0.598047110 Hartree
39	H5 Val(1s)	0.753056583	0.085109933 Hartree
40	H5 Ryd(2s)	0.001215465	0.598047110 Hartree

Natural Hybrid Orbitals

Display Range		- / 40
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994254	-10.245878992 Hartree
2	CR(1)Cl2 s(100.00%)	1.999999994	-101.465855024 Hartree
3	CR(2)Cl2 s(100.00%)	1.999996931	-9.520700279 Hartree
4	CR(3)Cl2 s(0.00%)p1.00(100.00%)	1.999998925	-7.205524323 Hartree
5	CR(4)Cl2 s(0.00%)p1.00(100.00%)	1.999998925	-7.205524323 Hartree
6	CR(5)Cl2 s(0.00%)p1.00(100.00%)	1.999992446	-7.215844018 Hartree
7	LP(1)Cl2 s(85.30%)p0.17(14.69%)d0.00(0.01%)	1.997582590	-0.685922534 Hartree
8	LP(2)Cl2 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.981648682	-0.304249809 Hartree
9	LP(3)Cl2 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.981648682	-0.304249809 Hartree
10	BD(1)C1(Cl2) 1s(18.18%)p4.49(81.59%)d0.01(0.22%)	0.879543125	-0.193934309 Hartree
11	BD(1)Cl2(C1) 2s(14.89%)p5.68(84.60%)d0.03(0.51%)	1.119346318	-0.271174569 Hartree
12	BD(1)C1(H3) 1s(27.27%)p2.66(72.64%)d0.00(0.09%)	1.256361625	-0.159457860 Hartree
13	BD(1)H3(C1) 3s(100.00%)	0.753050068	0.086848164 Hartree
14	BD(1)C1(H4) 1s(27.27%)p2.66(72.64%)d0.00(0.09%)	1.256361625	-0.159457860 Hartree
15	BD(1)H4(C1) 4s(100.00%)	0.753050068	0.086848164 Hartree
16	BD(1)C1(H5) 1s(27.27%)p2.66(72.64%)d0.00(0.09%)	1.256361625	-0.159457860 Hartree
17	BD(1)H5(C1) 5s(100.00%)	0.753050068	0.086848164 Hartree
18	RY(1)C1 s(0.00%)p1.00(46.39%)d1.16(53.61%)	0.001478241	1.203089472 Hartree
19	RY(2)C1 s(0.00%)p1.00(46.39%)d1.16(53.61%)	0.001478241	1.203089472 Hartree
20	RY(3)C1 s(17.80%)p4.62(82.18%)d0.00(0.01%)	0.001038891	0.673167531 Hartree
21	RY(4)C1 s(15.19%)p0.19(2.92%)d5.39(81.89%)	0.000004636	1.764324341 Hartree
22	RY(5)C1 s(87.16%)p0.09(7.81%)d0.06(5.02%)	0.000001405	2.422041242 Hartree
23	RY(6)C1 s(0.00%)p1.00(52.66%)d0.90(47.34%)	0.000000359	1.150499483 Hartree
24	RY(7)C1 s(0.00%)p1.00(1.07%)d92.57(98.93%)	0.000000000	1.962431420 Hartree
25	RY(8)C1 s(79.84%)p0.09(7.35%)d0.16(12.81%)	0.000000003	2.818065883 Hartree
26	RY(9)C1 s(0.00%)p1.00(52.66%)d0.90(47.34%)	0.000000359	1.150499483 Hartree
27	RY(10)C1 s(0.00%)p1.00(1.07%)d92.57(98.93%)	0.000000000	1.962431420 Hartree
28	RY(1)Cl2 s(0.00%)p1.00(49.66%)d1.01(50.34%)	0.002043638	0.650555228 Hartree
29	RY(2)Cl2 s(0.00%)p1.00(49.66%)d1.01(50.34%)	0.002043638	0.650555228 Hartree
30	RY(3)Cl2 s(32.78%)p1.28(42.01%)d0.77(25.21%)	0.000257272	0.523521839 Hartree
31	RY(4)Cl2 s(0.00%)p1.00(49.88%)d1.00(50.12%)	0.000000281	0.772793239 Hartree
32	RY(5)Cl2 s(26.92%)p2.07(55.67%)d0.65(17.41%)	0.000000122	0.737898254 Hartree
33	RY(6)Cl2 s(0.00%)p1.00(0.48%)d99.99(99.52%)	0.000000000	0.883837460 Hartree
34	RY(7)Cl2 s(96.96%)p0.03(2.96%)d0.00(0.07%)	0.000000003	4.052258755 Hartree
35	RY(8)Cl2 s(0.00%)p1.00(49.88%)d1.00(50.12%)	0.000000281	0.772793239 Hartree
36	RY(9)Cl2 s(0.00%)p1.00(0.48%)d99.99(99.52%)	0.000000000	0.883837460 Hartree
37	RY(10)Cl2 s(43.16%)p0.00(0.06%)d1.32(56.79%)	0.000000738	1.071397946 Hartree
38	RY(1)H3 s(100.00%)	0.001221981	0.596308878 Hartree
39	RY(1)H4 s(100.00%)	0.001221981	0.596308878 Hartree
40	RY(1)H5 s(100.00%)	0.001221981	0.596308878 Hartree

Natural Bond Orbitals

Display Range		- / 40
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999994254	-10.245878992 Hartree
2	CR(1)Cl2	2	1.999999994	-101.465855024 Hartree
3	CR(2)Cl2	3	1.999996931	-9.520700279 Hartree
4	CR(3)Cl2	4	1.999998925	-7.205524323 Hartree
5	CR(4)Cl2	5	1.999998925	-7.205524323 Hartree
6	CR(5)Cl2	6	1.999992446	-7.215844018 Hartree
7	LP(1)Cl2	7	1.997582590	-0.685922534 Hartree
8	LP(2)Cl2	8	1.981648682	-0.304249809 Hartree
9	LP(3)Cl2	9	1.981648682	-0.304249809 Hartree
10	BD(1)C1-Cl2	10, 11	1.997765275	-0.575936579 Hartree
11	BD(1)C1-H3	12, 13	1.997745226	-0.517292680 Hartree
12	BD(1)C1-H4	14, 15	1.997745226	-0.517292680 Hartree
13	BD(1)C1-H5	16, 17	1.997745226	-0.517292680 Hartree
14	BD*(1)C1-Cl2		0.001124168	0.110827701 Hartree
15	BD*(1)C1-H3		0.011666467	0.444682984 Hartree
16	BD*(1)C1-H4		0.011666467	0.444682984 Hartree
17	BD*(1)C1-H5		0.011666467	0.444682984 Hartree
18	RY(1)C1	18	0.001478241	1.203089472 Hartree
19	RY(2)C1	19	0.001478241	1.203089472 Hartree
20	RY(3)C1	20	0.001038891	0.673167531 Hartree
21	RY(4)C1	21	0.000004636	1.764324341 Hartree
22	RY(5)C1	22	0.000001405	2.422041242 Hartree
23	RY(6)C1	23	0.000000359	1.150499483 Hartree
24	RY(7)C1	24	0.000000000	1.962431420 Hartree
25	RY(8)C1	25	0.000000003	2.818065883 Hartree
26	RY(9)C1	26	0.000000359	1.150499483 Hartree
27	RY(10)C1	27	0.000000000	1.962431420 Hartree
28	RY(1)Cl2	28	0.002043638	0.650555228 Hartree
29	RY(2)Cl2	29	0.002043638	0.650555228 Hartree
30	RY(3)Cl2	30	0.000257272	0.523521839 Hartree
31	RY(4)Cl2	31	0.000000281	0.772793239 Hartree
32	RY(5)Cl2	32	0.000000122	0.737898254 Hartree
33	RY(6)Cl2	33	0.000000000	0.883837460 Hartree
34	RY(7)Cl2	34	0.000000003	4.052258755 Hartree
35	RY(8)Cl2	35	0.000000281	0.772793239 Hartree
36	RY(9)Cl2	36	0.000000000	0.883837460 Hartree
37	RY(10)Cl2	37	0.000000738	1.071397946 Hartree
38	RY(1)H3	38	0.001221981	0.596308878 Hartree
39	RY(1)H4	39	0.001221981	0.596308878 Hartree
40	RY(1)H5	40	0.001221981	0.596308878 Hartree

Quote

BE NOT THE FIRST BY WHOM THE NEW ARE TRIED, NOR YET THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE

WebMO Job Summary

306651: CH3Cl C3v, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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