WebMO Job Summary

Quantity	Value
Route	#N M062X/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C4H6O3
Symmetry	C2
Basis	6-31G(d)
RM062X Energy	-381.566636619 Hartree
ZPE	0.100242 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-381.458388 Hartree
Enthalpy	-381.457443 Hartree
Free Energy	-381.499063 Hartree
Cv	25.940 cal/mol-K
Entropy	87.596 cal/mol-K
Dipole Moment	3.8920 Debye
Server	batch (203473)
CPU time	624.9 sec

Step	Energy
0	-381.565342939
1	-381.566553232
2	-381.566578310
3	-381.566578452
4	-381.566634664
5	-381.566636373
6	-381.566636572
7	-381.566636619
8	-381.566636619
9	-381.566636619
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	5.52984	0.18445560762
b	1.82650	0.06092548199
c	1.51982	0.05069573832

Atom	Symbol	Charge
1	C	-0.562278
2	C	0.610503
3	O	-0.514160
4	C	0.610503
5	C	-0.562278
6	H	0.206770
7	H	0.202833
8	H	0.206197
9	O	-0.406945
10	O	-0.406945
11	H	0.206770
12	H	0.202833
13	H	0.206197

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	49.3206	1.6667
2	B	82.8102	1.8645
3	B	117.0546	0.1448
4	A	119.2568	0.0236
5	A	198.2545	1.0210
6	A	343.2801	1.1387
7	B	421.3576	0.0737
8	B	536.0442	26.2156
9	A	561.3817	0.0197
10	B	600.0210	24.8959
11	A	690.1333	0.7265
12	A	853.6348	16.1092
13	B	939.8933	18.9451
14	B	1041.0127	161.2917
15	A	1042.6986	1.7887
16	B	1077.3197	14.1310
17	A	1086.6224	2.5613
18	B	1211.7826	885.4220
19	A	1276.7185	2.8653
20	B	1424.4307	103.3956
21	A	1430.3892	9.2428
22	B	1498.1430	6.6115
23	A	1499.0947	18.4666
24	B	1502.5152	12.6699
25	A	1502.9455	4.1605
26	B	1914.6697	101.0598
27	A	1987.7798	357.6179
28	B	3100.6827	0.1297
29	A	3100.8267	0.2866
30	A	3175.1834	0.7796
31	B	3175.2002	2.1219
32	B	3220.3953	4.7720
33	A	3220.4897	0.6320
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD