All results from a given calculation for CH₂CHSCHCH₂ (Divinyl sulfide)

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-553.088041
Energy at 298.15K	-553.093354
HF Energy	-552.417721
Nuclear repulsion energy	198.569943

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 MP3/6-31G*

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	3305	3102	8.25
2	A	3242	3043	6.11
3	A	3215	3018	0.44
4	A	1723	1617	4.74
5	A	1470	1379	7.50
6	A	1347	1264	1.79
7	A	1093	1026	0.15
8	A	1017	955	13.24
9	A	938	881	21.66
10	A	766	719	1.19
11	A	643	603	13.19
12	A	385	361	0.27
13	A	208	195	0.01
14	A	81	76	0.17
15	A	3305	3102	6.67
16	A	3239	3040	10.77
17	A	3215	3017	2.11
18	A	1708	1603	41.93
19	A	1463	1373	3.79
20	A	1336	1254	17.78
21	A	1076	1010	5.64
22	A	1009	947	66.73
23	A	938	880	38.46
24	A	757	710	8.31
25	A	617	579	13.66
26	A	411	386	0.95
27	A	69	65	3.03

Unscaled Zero Point Vibrational Energy (zpe) 19285.8 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 18101.7 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 MP3/6-31G*

A	B	C
0.49878	0.06855	0.06307

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

Geometric Data calculated at MP3/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.711
C2	0.000	1.356	-0.431
C3	0.000	-1.356	-0.431
C4	0.740	2.452	-0.250
C5	-0.740	-2.452	-0.250
H6	-0.701	1.275	-1.257
H7	0.701	-1.275	-1.257
H8	0.651	3.300	-0.922
H9	1.443	2.542	0.573
H10	-0.651	-3.300	-0.922
H11	-1.443	-2.542	0.573

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7733	1.7733	2.7361	2.7361	2.4480	2.4480	3.7392	2.9258	3.7392	2.9258
C2	1.7733		2.7128	1.3348	3.8842	1.0868	2.8458	2.1077	2.1198	4.7273	4.2759
C3	1.7733	2.7128		3.8842	1.3348	2.8458	1.0868	4.7273	4.2759	2.1077	2.1198
C4	2.7361	1.3348	3.8842		5.1232	2.1163	3.8611	1.0854	1.0856	5.9562	5.5120
C5	2.7361	3.8842	1.3348	5.1232		3.8611	2.1163	5.9562	5.5120	1.0854	1.0856
H6	2.4480	1.0868	2.8458	2.1163	3.8611		2.9099	2.4580	3.0903	4.5874	4.2972
H7	2.4480	2.8458	1.0868	3.8611	2.1163	2.9099		4.5874	4.2972	2.4580	3.0903
H8	3.7392	2.1077	4.7273	1.0854	5.9562	2.4580	4.5874		1.8538	6.7272	6.3830
H9	2.9258	2.1198	4.2759	1.0856	5.5120	3.0903	4.2972	1.8538		6.3830	5.8451
H10	3.7392	4.7273	2.1077	5.9562	1.0854	4.5874	2.4580	6.7272	6.3830		1.8538
H11	2.9258	4.2759	2.1198	5.5120	1.0856	4.2972	3.0903	6.3830	5.8451	1.8538

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C2	C4	122.733		S1	C2	H6	115.625
S1	C3	C5	122.733		S1	C3	H7	115.625
C2	S1	C3	99.801		C2	C4	H8	120.774
C2	C4	H9	121.945		C3	C5	H10	120.774
C3	C5	H11	121.945		C4	C2	H6	121.490
C5	C3	H7	121.490		H8	C4	H9	117.277
H10	C5	H11	117.277

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-553.089088
Energy at 298.15K	-553.094606
HF Energy	-552.417557
Nuclear repulsion energy	201.935049

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 MP3/6-31G*

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	3309	3106	7.98
2	A	3306	3103	6.19
3	A	3248	3049	6.47
4	A	3237	3038	6.12
5	A	3221	3023	0.94
6	A	3215	3018	1.53
7	A	1718	1612	21.36
8	A	1708	1604	17.69
9	A	1472	1382	3.94
10	A	1468	1378	5.14
11	A	1348	1265	2.79
12	A	1339	1257	10.05
13	A	1097	1029	8.78
14	A	1071	1005	10.90
15	A	1021	959	22.94
16	A	1008	946	39.47
17	A	943	885	30.49
18	A	908	853	36.66
19	A	771	724	7.35
20	A	721	676	3.04
21	A	646	607	14.80
22	A	617	579	11.80
23	A	468	440	0.35
24	A	381	357	0.55
25	A	232	218	1.30
26	A	140	131	3.69
27	A	90	84	1.51

Unscaled Zero Point Vibrational Energy (zpe) 19350.9 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 18162.8 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 MP3/6-31G*

A	B	C
0.24942	0.09498	0.07208

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

Geometric Data calculated at MP3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.008	-0.998	-0.008
C2	1.080	0.348	0.400
C3	-1.561	-0.181	-0.021
C4	2.237	0.570	-0.228
C5	-1.786	1.131	-0.129
H6	0.768	0.943	1.254
H7	-2.385	-0.882	0.078
H8	2.915	1.344	0.117
H9	2.546	-0.014	-1.088
H10	-0.987	1.854	-0.255
H11	-2.800	1.515	-0.100

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7686	1.7685	2.7345	2.7866	2.4376	2.3969	3.7360	2.9286	3.0304	3.7694
C2	1.7686		2.7260	1.3348	3.0177	1.0873	3.6908	2.1074	2.1200	2.6398	4.0827
C3	1.7685	2.7260		3.8770	1.3360	2.8838	1.0864	4.7311	4.2465	2.1274	2.1023
C4	2.7345	1.3348	3.8770		4.0631	2.1197	4.8543	1.0856	1.0853	3.4701	5.1267
C5	2.7866	3.0177	1.3360	4.0631		2.9109	2.1109	4.7125	4.5824	1.0847	1.0849
H6	2.4376	1.0873	2.8838	2.1197	2.9109		3.8288	2.4625	3.0929	2.4877	3.8595
H7	2.3969	3.6908	1.0864	4.8543	2.1109	3.8288		5.7491	5.1406	3.0906	2.4396
H8	3.7360	2.1074	4.7311	1.0856	4.7125	2.4625	5.7491		1.8537	3.9529	5.7222
H9	2.9286	2.1200	4.2465	1.0853	4.5824	3.0929	5.1406	1.8537		4.0823	5.6478
H10	3.0304	2.6398	2.1274	3.4701	1.0847	2.4877	3.0906	3.9529	4.0823		1.8513
H11	3.7694	4.0827	2.1023	5.1267	1.0849	3.8595	2.4396	5.7222	5.6478	1.8513

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C2	C4	122.945		S1	C2	H6	115.107
S1	C3	C5	127.136		S1	C3	H7	111.963
C2	S1	C3	100.830		C2	C4	H8	120.734
C2	C4	H9	121.989		C3	C5	H10	122.668
C3	C5	H11	120.193		C4	C2	H6	121.788
C5	C3	H7	120.901		H8	C4	H9	117.273
H10	C5	H11	117.137

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability