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	-500.108531798 Hartree
Dipole Moment	2.0789 Debye
Server	batch (294256)
CPU time	1.7 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	156.5208518	5.22097363103
b	13.0492863	0.43527733776
c	13.0492863	0.43527733776

Partial Charges

Atom	Symbol	Charge
1	C	-0.517801
2	Cl	-0.089093
3	H	0.202298
4	H	0.202298
5	H	0.202298

Molecular Orbitals

Display Range		- / 40
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-101.53529 Hartree
2	A1	2	-10.24588 Hartree
3	A1	2	-9.45168 Hartree
4	A1	2	-7.21589 Hartree
5	E	2	-7.20563 Hartree
6	E	2	-7.20563 Hartree
7	A1	2	-0.84862 Hartree
8	A1	2	-0.68032 Hartree
9	E	2	-0.45229 Hartree
10	E	2	-0.45229 Hartree
11	A1	2	-0.41241 Hartree
12	E	2	-0.29646 Hartree
13	E	2	-0.29646 Hartree
14	A1	0	0.02625 Hartree
15	A1	0	0.10655 Hartree
16	E	0	0.14271 Hartree
17	E	0	0.14271 Hartree
18	A1	0	0.40233 Hartree
19	A1	0	0.44307 Hartree
20	E	0	0.46090 Hartree
21	E	0	0.46090 Hartree
22	E	0	0.52655 Hartree
23	E	0	0.52655 Hartree
24	A1	0	0.55568 Hartree
25	E	0	0.83712 Hartree
26	E	0	0.83712 Hartree
27	A1	0	0.87631 Hartree
28	E	0	0.89648 Hartree
29	E	0	0.89648 Hartree
30	E	0	0.93360 Hartree
31	E	0	0.93360 Hartree
32	A1	0	1.03099 Hartree
33	A1	0	1.24110 Hartree
34	E	0	1.68222 Hartree
35	E	0	1.68222 Hartree
36	A1	0	2.12530 Hartree
37	E	0	2.20485 Hartree
38	E	0	2.20485 Hartree
39	A1	0	4.08467 Hartree
40	A1	0	4.29965 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.65319
2	Cl	-0.08402
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	-10.245841986 Hartree
2	C1 Val(2s)	1.195947249	-0.290709150 Hartree
3	C1 Ryd(3s)	0.000216953	1.069285624 Hartree
4	C1 Ryd(4s)	0.000013563	4.119629643 Hartree
5	C1 Val(2p)	1.272008733	-0.126895000 Hartree
6	C1 Ryd(3p)	0.000708925	0.571592525 Hartree
7	C1 Val(2p)	1.272008733	-0.126895000 Hartree
8	C1 Ryd(3p)	0.000708925	0.571592525 Hartree
9	C1 Val(2p)	0.903846840	-0.148460485 Hartree
10	C1 Ryd(3p)	0.001007283	0.555857686 Hartree
11	C1 Ryd(3d)	0.001127281	1.979050379 Hartree
12	C1 Ryd(3d)	0.001025577	1.771370799 Hartree
13	C1 Ryd(3d)	0.001025577	1.771370799 Hartree
14	C1 Ryd(3d)	0.001127281	1.979050379 Hartree
15	C1 Ryd(3d)	0.002420837	1.941969099 Hartree
16	Cl2 Cor(1s)	1.999999993	-101.466656852 Hartree
17	Cl2 Cor(2s)	1.999996929	-9.520005059 Hartree
18	Cl2 Val(3s)	1.867446992	-0.719733361 Hartree
19	Cl2 Ryd(4s)	0.002865560	0.541039734 Hartree
20	Cl2 Ryd(5s)	0.000000026	4.240579459 Hartree
21	Cl2 Cor(2p)	1.999998923	-7.205581942 Hartree
22	Cl2 Val(3p)	1.980608048	-0.304063142 Hartree
23	Cl2 Ryd(4p)	0.001578264	0.481060941 Hartree
24	Cl2 Cor(2p)	1.999998923	-7.205581942 Hartree
25	Cl2 Val(3p)	1.980608048	-0.304063142 Hartree
26	Cl2 Ryd(4p)	0.001578264	0.481060941 Hartree
27	Cl2 Cor(2p)	1.999992435	-7.215902397 Hartree
28	Cl2 Val(3p)	1.236741868	-0.254150609 Hartree
29	Cl2 Ryd(4p)	0.003876278	0.471547197 Hartree
30	Cl2 Ryd(3d)	0.000006681	0.885761750 Hartree
31	Cl2 Ryd(3d)	0.001410886	0.940114333 Hartree
32	Cl2 Ryd(3d)	0.001410886	0.940114333 Hartree
33	Cl2 Ryd(3d)	0.000006681	0.885761750 Hartree
34	Cl2 Ryd(3d)	0.005890586	1.148984275 Hartree
35	H3 Val(1s)	0.753047169	0.084995279 Hartree
36	H3 Ryd(2s)	0.001218072	0.598233482 Hartree
37	H4 Val(1s)	0.753047169	0.084995279 Hartree
38	H4 Ryd(2s)	0.001218072	0.598233482 Hartree
39	H5 Val(1s)	0.753047169	0.084995279 Hartree
40	H5 Ryd(2s)	0.001218072	0.598233482 Hartree

Natural Hybrid Orbitals

Display Range		- / 40
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994254	-10.245841986 Hartree
2	CR(1)Cl2 s(100.00%)	1.999999993	-101.466656852 Hartree
3	CR(2)Cl2 s(100.00%)	1.999996929	-9.520005059 Hartree
4	CR(3)Cl2 s(0.00%)p1.00(100.00%)	1.999998923	-7.205581942 Hartree
5	CR(4)Cl2 s(0.00%)p1.00(100.00%)	1.999998923	-7.205581942 Hartree
6	CR(5)Cl2 s(0.00%)p1.00(100.00%)	1.999992435	-7.215902397 Hartree
7	LP(1)Cl2 s(85.27%)p0.17(14.72%)d0.00(0.01%)	1.997569130	-0.685814004 Hartree
8	LP(2)Cl2 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.981550939	-0.304286861 Hartree
9	LP(3)Cl2 s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.981550939	-0.304286861 Hartree
10	BD(1)C1(Cl2) 1s(18.23%)p4.47(81.55%)d0.01(0.23%)	0.879897102	-0.193954810 Hartree
11	BD(1)Cl2(C1) 2s(14.92%)p5.67(84.57%)d0.03(0.51%)	1.118994717	-0.271097100 Hartree
12	BD(1)C1(H3) 1s(27.26%)p2.67(72.65%)d0.00(0.09%)	1.256427504	-0.159503661 Hartree
13	BD(1)H3(C1) 3s(100.00%)	0.753040602	0.086740022 Hartree
14	BD(1)C1(H4) 1s(27.26%)p2.67(72.65%)d0.00(0.09%)	1.256427504	-0.159503661 Hartree
15	BD(1)H4(C1) 4s(100.00%)	0.753040602	0.086740022 Hartree
16	BD(1)C1(H5) 1s(27.26%)p2.67(72.65%)d0.00(0.09%)	1.256427504	-0.159503661 Hartree
17	BD(1)H5(C1) 5s(100.00%)	0.753040602	0.086740022 Hartree
18	RY(1)C1 s(0.00%)p1.00(46.31%)d1.16(53.69%)	0.001481077	1.204285484 Hartree
19	RY(2)C1 s(0.00%)p1.00(46.31%)d1.16(53.69%)	0.001481077	1.204285484 Hartree
20	RY(3)C1 s(17.80%)p4.62(82.19%)d0.00(0.01%)	0.001045221	0.672528850 Hartree
21	RY(4)C1 s(15.16%)p0.19(2.89%)d5.41(81.95%)	0.000004637	1.766641246 Hartree
22	RY(5)C1 s(87.19%)p0.09(7.84%)d0.06(4.97%)	0.000001406	2.419564988 Hartree
23	RY(6)C1 s(0.00%)p1.00(52.73%)d0.90(47.27%)	0.000000361	1.149915626 Hartree
24	RY(7)C1 s(0.00%)p1.00(1.07%)d92.58(98.93%)	0.000000000	1.961907763 Hartree
25	RY(8)C1 s(79.85%)p0.09(7.36%)d0.16(12.79%)	0.000000003	2.819322785 Hartree
26	RY(9)C1 s(0.00%)p1.00(52.73%)d0.90(47.27%)	0.000000361	1.149915626 Hartree
27	RY(10)C1 s(0.00%)p1.00(1.07%)d92.58(98.93%)	0.000000000	1.961907762 Hartree
28	RY(1)Cl2 s(0.00%)p1.00(49.70%)d1.01(50.30%)	0.002052657	0.650302069 Hartree
29	RY(2)Cl2 s(0.00%)p1.00(49.70%)d1.01(50.30%)	0.002052657	0.650302069 Hartree
30	RY(3)Cl2 s(32.80%)p1.28(42.06%)d0.77(25.14%)	0.000256594	0.523326881 Hartree
31	RY(4)Cl2 s(0.00%)p1.00(49.84%)d1.01(50.16%)	0.000000282	0.773090187 Hartree
32	RY(5)Cl2 s(27.00%)p2.06(55.65%)d0.64(17.35%)	0.000000122	0.735972308 Hartree
33	RY(6)Cl2 s(0.00%)p1.00(0.48%)d99.99(99.52%)	0.000000000	0.883768486 Hartree
34	RY(7)Cl2 s(96.99%)p0.03(2.94%)d0.00(0.07%)	0.000000003	4.053387515 Hartree
35	RY(8)Cl2 s(0.00%)p1.00(49.84%)d1.01(50.16%)	0.000000282	0.773090187 Hartree
36	RY(9)Cl2 s(0.00%)p1.00(0.48%)d99.99(99.52%)	0.000000000	0.883768486 Hartree
37	RY(10)Cl2 s(43.02%)p0.00(0.06%)d1.32(56.92%)	0.000000743	1.072491096 Hartree
38	RY(1)H3 s(100.00%)	0.001224639	0.596488740 Hartree
39	RY(1)H4 s(100.00%)	0.001224639	0.596488740 Hartree
40	RY(1)H5 s(100.00%)	0.001224639	0.596488740 Hartree

Natural Bond Orbitals

Display Range		- / 40
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	557	1.999994254	-10.245841986 Hartree
2	CR(1)Cl2	558	1.999999993	-101.466656852 Hartree
3	CR(2)Cl2	559	1.999996929	-9.520005059 Hartree
4	CR(3)Cl2	560	1.999998923	-7.205581942 Hartree
5	CR(4)Cl2	561	1.999998923	-7.205581942 Hartree
6	CR(5)Cl2	562	1.999992435	-7.215902397 Hartree
7	LP(1)Cl2	563	1.997569130	-0.685814004 Hartree
8	LP(2)Cl2	564	1.981550939	-0.304286861 Hartree
9	LP(3)Cl2	565	1.981550939	-0.304286861 Hartree
10	BD(1)C1-Cl2	566, 567	1.997770613	-0.576478115 Hartree
11	BD(1)C1-H3	568, 569	1.997739507	-0.517149034 Hartree
12	BD(1)C1-H4	570, 571	1.997739507	-0.517149034 Hartree
13	BD(1)C1-H5	572, 573	1.997739507	-0.517149034 Hartree
14	BD*(1)C1-Cl2		0.001121206	0.111426205 Hartree
15	BD*(1)C1-H3		0.011728598	0.444385395 Hartree
16	BD*(1)C1-H4		0.011728598	0.444385395 Hartree
17	BD*(1)C1-H5		0.011728598	0.444385395 Hartree
18	RY(1)C1	574	0.001481077	1.204285484 Hartree
19	RY(2)C1	575	0.001481077	1.204285484 Hartree
20	RY(3)C1	576	0.001045221	0.672528850 Hartree
21	RY(4)C1	577	0.000004637	1.766641246 Hartree
22	RY(5)C1	578	0.000001406	2.419564988 Hartree
23	RY(6)C1	579	0.000000361	1.149915626 Hartree
24	RY(7)C1	580	0.000000000	1.961907763 Hartree
25	RY(8)C1	581	0.000000003	2.819322785 Hartree
26	RY(9)C1	582	0.000000361	1.149915626 Hartree
27	RY(10)C1	583	0.000000000	1.961907762 Hartree
28	RY(1)Cl2	584	0.002052657	0.650302069 Hartree
29	RY(2)Cl2	585	0.002052657	0.650302069 Hartree
30	RY(3)Cl2	586	0.000256594	0.523326881 Hartree
31	RY(4)Cl2	587	0.000000282	0.773090187 Hartree
32	RY(5)Cl2	588	0.000000122	0.735972308 Hartree
33	RY(6)Cl2	589	0.000000000	0.883768486 Hartree
34	RY(7)Cl2	590	0.000000003	4.053387515 Hartree
35	RY(8)Cl2	591	0.000000282	0.773090187 Hartree
36	RY(9)Cl2	592	0.000000000	0.883768486 Hartree
37	RY(10)Cl2	593	0.000000743	1.072491096 Hartree
38	RY(1)H3	594	0.001224639	0.596488740 Hartree
39	RY(1)H4	595	0.001224639	0.596488740 Hartree
40	RY(1)H5	596	0.001224639	0.596488740 Hartree

Quote

QED = W**5 (WHICH WAS WHAT WE WANTED)

WebMO Job Summary

286486: CH3Cl, 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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