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

Energy calculated at MP2=FULL/6-31G*

	hartrees
Energy at 0K	-553.077073
Energy at 298.15K	-553.082392
HF Energy	-552.417394
Nuclear repulsion energy	199.034382

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/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	3317	3125	5.35
2	A	3239	3052	5.27
3	A	3218	3032	0.53
4	A	1687	1590	4.30
5	A	1464	1380	7.94
6	A	1339	1262	1.60
7	A	1089	1026	0.42
8	A	1018	959	12.71
9	A	930	876	22.65
10	A	768	724	1.02
11	A	646	609	13.47
12	A	384	362	0.36
13	A	209	197	0.00
14	A	83	78	0.21
15	B	3317	3125	4.76
16	B	3236	3049	11.94
17	B	3217	3031	0.90
18	B	1673	1577	41.75
19	B	1457	1373	4.75
20	B	1330	1253	16.61
21	B	1073	1011	6.17
22	B	1010	952	72.22
23	B	929	875	37.81
24	B	760	716	9.30
25	B	620	584	14.24
26	B	411	387	0.87
27	B	71	67	3.32

Unscaled Zero Point Vibrational Energy (zpe) 19246.0 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 18133.6 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/6-31G*

A	B	C
0.49875	0.06899	0.06349

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.631
C2	0.002	1.355	-0.494
C3	-0.002	-1.355	-0.494
C4	0.000	2.637	-0.105
C5	0.000	-2.637	-0.105
H6	0.019	1.081	-1.547
H7	-0.019	-1.081	-1.547
H8	-0.040	3.431	-0.842
H9	0.000	2.934	0.939
H10	0.040	-3.431	-0.842
H11	-0.000	-2.934	0.939

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7607	1.7607	2.7374	2.7374	2.4310	2.4310	3.7338	2.9499	3.7338	2.9499
C2	1.7607		2.7097	1.3394	4.0104	1.0880	2.6538	2.1053	2.1323	4.7984	4.5217
C3	1.7607	2.7097		4.0104	1.3394	2.6538	1.0880	4.7984	4.5217	2.1053	2.1323
C4	2.7374	1.3394	4.0104		5.2733	2.1210	3.9874	1.0842	1.0858	6.1121	5.6674
C5	2.7374	4.0104	1.3394	5.2733		3.9874	2.1210	6.1121	5.6674	1.0842	1.0858
H6	2.4310	1.0880	2.6538	2.1210	3.9874		2.1623	2.4537	3.1005	4.5664	4.7221
H7	2.4310	2.6538	1.0880	3.9874	2.1210	2.1623		4.5664	4.7221	2.4537	3.1005
H8	3.7338	2.1053	4.7984	1.0842	6.1121	2.4537	4.5664		1.8500	6.8619	6.6092
H9	2.9499	2.1323	4.5217	1.0858	5.6674	3.1005	4.7221	1.8500		6.6092	5.8675
H10	3.7338	4.7984	2.1053	6.1121	1.0842	4.5664	2.4537	6.8619	6.6092		1.8500
H11	2.9499	4.5217	2.1323	5.6674	1.0858	4.7221	3.1005	6.6092	5.8675	1.8500

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C2	C4	123.438		S1	C2	H6	115.112
S1	C3	C5	123.438		S1	C3	H7	115.112
C2	S1	C3	100.615		C2	C4	H8	120.240
C2	C4	H9	122.749		C3	C5	H10	120.240
C3	C5	H11	122.749		C4	C2	H6	121.446
C5	C3	H7	121.446		H8	C4	H9	116.974
H10	C5	H11	116.974

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-31G*

	hartrees
Energy at 0K	-553.078494
Energy at 298.15K	-553.084025
HF Energy	-552.417129
Nuclear repulsion energy	202.500011

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/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	3321	3129	4.99
2	A	3318	3126	4.19
3	A	3244	3057	5.86
4	A	3233	3046	5.84
5	A	3224	3037	0.52
6	A	3217	3031	0.96
7	A	1683	1585	21.23
8	A	1673	1576	18.38
9	A	1465	1381	3.51
10	A	1462	1377	6.36
11	A	1340	1262	2.50
12	A	1332	1255	9.09
13	A	1092	1029	8.42
14	A	1067	1005	13.64
15	A	1021	962	24.52
16	A	1007	949	40.77
17	A	934	880	30.38
18	A	895	844	37.29
19	A	773	728	7.30
20	A	725	683	3.83
21	A	649	611	14.52
22	A	620	584	11.97
23	A	468	440	0.41
24	A	380	358	0.59
25	A	235	221	1.36
26	A	147	138	4.20
27	A	92	87	1.55

Unscaled Zero Point Vibrational Energy (zpe) 19306.8 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 18190.9 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/6-31G*

A	B	C
0.24905	0.09605	0.07269

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.006	-0.998	-0.009
C2	1.069	0.342	0.401
C3	-1.553	-0.181	-0.023
C4	2.228	0.571	-0.227
C5	-1.770	1.136	-0.129
H6	0.759	0.933	1.260
H7	-2.383	-0.875	0.076
H8	2.904	1.343	0.124
H9	2.533	-0.008	-1.092
H10	-0.966	1.851	-0.258
H11	-2.783	1.523	-0.097

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7592	1.7594	2.7290	2.7790	2.4309	2.3933	3.7283	2.9226	3.0199	3.7604
C2	1.7592		2.7069	1.3381	2.9960	1.0878	3.6749	2.1088	2.1206	2.6176	4.0598
C3	1.7594	2.7069		3.8602	1.3394	2.8693	1.0868	4.7126	4.2274	2.1280	2.1035
C4	2.7290	1.3381	3.8602		4.0395	2.1215	4.8421	1.0849	1.0846	3.4407	5.1021
C5	2.7790	2.9960	1.3394	4.0395		2.8933	2.1126	4.6860	4.5565	1.0840	1.0843
H6	2.4309	1.0878	2.8693	2.1215	2.8933		3.8141	2.4615	3.0930	2.4742	3.8389
H7	2.3933	3.6749	1.0868	4.8421	2.1126	3.8141		5.7340	5.1273	3.0907	2.4382
H8	3.7283	2.1088	4.7126	1.0849	4.6860	2.4615	5.7340		1.8554	3.9215	5.6939
H9	2.9226	2.1206	4.2274	1.0846	4.5565	3.0930	5.1273	1.8554		4.0491	5.6212
H10	3.0199	2.6176	2.1280	3.4407	1.0840	2.4742	3.0907	3.9215	4.0491		1.8533
H11	3.7604	4.0598	2.1035	5.1021	1.0843	3.8389	2.4382	5.6939	5.6212	1.8533

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C2	C4	122.973		S1	C2	H6	115.228
S1	C3	C5	126.954		S1	C3	H7	112.302
C2	S1	C3	100.587		C2	C4	H8	120.625
C2	C4	H9	121.809		C3	C5	H10	122.480
C3	C5	H11	120.063		C4	C2	H6	121.632
C5	C3	H7	120.742		H8	C4	H9	117.563
H10	C5	H11	117.454

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability