All results from a given calculation for C₄H₆OS (Vinyl sulfoxide)

Vibrational Frequencies calculated at MP2=FULL/STO-3G

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-620.208465
Energy at 298.15K	-620.200654
Nuclear repulsion energy	287.102305

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2=FULL/STO-3G

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A	3585	3187	10.24
2	A	3576	3179	11.55
3	A	3527	3135	5.91
4	A	3518	3127	3.20
5	A	3357	2984	14.79
6	A	2853	2536	163.87
7	A	1752	1557	21.87
8	A	1744	1550	19.54
9	A	1476	1312	84.54
10	A	1447	1287	10.75
11	A	1373	1220	40.75
12	A	1305	1160	16.60
13	A	1273	1132	15.83
14	A	1135	1009	16.69
15	A	1045	929	0.45
16	A	1039	924	2.28
17	A	1004	892	3.54
18	A	992	882	0.26
19	A	856	761	2.80
20	A	746	663	28.43
21	A	679	604	10.59
22	A	656	583	12.42
23	A	611	543	9.79
24	A	539	480	20.56
25	A	495	440	3.88
26	A	347	308	31.07
27	A	248	221	36.17
28	A	205	183	0.06
29	A	123	109	14.69
30	A	97	86	21.47

Unscaled Zero Point Vibrational Energy (zpe) 20801.2 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 18490.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/STO-3G

A	B	C
0.14687	0.07802	0.07519

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.017	0.115	-0.915
O2	0.114	1.482	0.010
C3	1.376	-0.887	-0.020
C4	-1.405	-0.767	-0.087
C5	1.901	-0.116	0.925
C6	-1.993	-0.072	0.896
H7	1.580	-1.907	-0.370
H8	-1.685	-1.763	-0.459
H9	2.705	-0.367	1.624
H10	-2.850	-0.422	1.485
H11	1.325	0.886	0.893
H12	-1.534	0.918	1.102

Atom - Atom Distances (Å)

	S1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
S1		1.6529	1.9112	1.8664	2.6433	2.7120	2.6135	2.5748	3.7290	3.7775	2.3605	2.6672
O2	1.6529		2.6841	2.7153	2.5656	2.7645	3.7118	3.7397	3.5688	3.8199	1.6126	2.0555
C3	1.9112	2.6841		2.7843	1.3274	3.5857	1.0976	3.2142	2.1769	4.5107	1.9945	3.6032
C4	1.8664	2.7153	2.7843		3.5177	1.3399	3.2074	1.0998	4.4698	2.1634	3.3377	2.0659
C5	2.6433	2.5656	1.3274	3.5177		3.8946	2.2331	4.1816	1.0949	4.7942	1.1560	3.5912
C6	2.7120	2.7645	3.5857	1.3399	3.8946		4.2114	2.1889	4.7637	1.0973	3.4536	1.1110
H7	2.6135	3.7118	1.0976	3.2074	2.2331	4.2114		3.2689	2.7592	5.0270	3.0756	4.4541
H8	2.5748	3.7397	3.2142	1.0998	4.1816	2.1889	3.2689		5.0559	2.6338	4.2310	3.1060
H9	3.7290	3.5688	2.1769	4.4698	1.0949	4.7637	2.7592	5.0559		5.5578	2.0024	4.4601
H10	3.7775	3.8199	4.5107	2.1634	4.7942	1.0973	5.0270	2.6338	5.5578		4.4152	1.9178
H11	2.3605	1.6126	1.9945	3.3377	1.1560	3.4536	3.0756	4.2310	2.0024	4.4152		2.8661
H12	2.6672	2.0555	3.6032	2.0659	3.5912	1.1110	4.4541	3.1060	4.4601	1.9178	2.8661

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C3	C5	108.052		S1	C3	H7	118.047
S1	C4	C6	114.525		S1	C4	H8	118.150
O2	S1	C3	97.450		O2	S1	C4	100.807
C3	S1	C4	94.956		C3	C5	H9	127.715
C3	C5	H11	106.653		C4	C6	H10	124.858
C4	C6	H12	114.577		C5	C3	H7	133.886
C6	C4	H8	127.305		H9	C5	H11	125.618
H10	C6	H12	120.559

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability