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

Energy calculated at MP2/6-31G

	hartrees
Energy at 0K	-552.736457
Energy at 298.15K	-552.741651
HF Energy	-552.319822
Nuclear repulsion energy	193.634821

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 MP2/6-31G

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	3275	3133	11.24
2	A	3223	3084	6.43
3	A	3175	3038	0.02
4	A	1660	1588	4.03
5	A	1478	1414	8.92
6	A	1345	1287	5.35
7	A	1085	1038	0.97
8	A	1026	981	27.80
9	A	966	924	23.20
10	A	709	678	9.09
11	A	624	597	13.29
12	A	357	342	0.38
13	A	201	192	0.01
14	A	71	68	0.37
15	A	3274	3133	11.59
16	A	3221	3082	12.11
17	A	3175	3038	7.92
18	A	1650	1579	33.65
19	A	1469	1406	8.50
20	A	1335	1277	30.38
21	A	1077	1030	3.43
22	A	1019	975	75.64
23	A	966	924	24.91
24	A	675	645	4.58
25	A	615	589	16.10
26	A	407	389	0.53
27	A	57	55	2.34

Unscaled Zero Point Vibrational Energy (zpe) 19066.8 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 18243.2 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 MP2/6-31G

A	B	C
0.40822	0.06686	0.06117

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

Geometric Data calculated at MP2/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.798
C2	0.000	1.403	-0.413
C3	0.000	-1.403	-0.413
C4	0.884	2.419	-0.351
C5	-0.884	-2.419	-0.351
H6	-0.808	1.371	-1.142
H7	0.808	-1.371	-1.142
H8	0.813	3.264	-1.037
H9	1.689	2.439	0.382
H10	-0.813	-3.264	-1.037
H11	-1.689	-2.439	0.382

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8534	1.8534	2.8208	2.8208	2.5093	2.5093	3.8313	2.9959	3.8313	2.9959
C2	1.8534		2.8059	1.3486	3.9239	1.0889	2.9797	2.1241	2.1348	4.7777	4.2717
C3	1.8534	2.8059		3.9239	1.3486	2.9797	1.0889	4.7777	4.2717	2.1241	2.1348
C4	2.8208	1.3486	3.9239		5.1519	2.1422	3.8726	1.0896	1.0888	5.9705	5.5467
C5	2.8208	3.9239	1.3486	5.1519		3.8726	2.1422	5.9705	5.5467	1.0896	1.0888
H6	2.5093	1.0889	2.9797	2.1422	3.8726		3.1826	2.4944	3.1143	4.6355	4.1970
H7	2.5093	2.9797	1.0889	3.8726	2.1422	3.1826		4.6355	4.1970	2.4944	3.1143
H8	3.8313	2.1241	4.7777	1.0896	5.9705	2.4944	4.6355		1.8598	6.7265	6.3871
H9	2.9959	2.1348	4.2717	1.0888	5.5467	3.1143	4.1970	1.8598		6.3871	5.9337
H10	3.8313	4.7777	2.1241	5.9705	1.0896	4.6355	2.4944	6.7265	6.3871		1.8598
H11	2.9959	4.2717	2.1348	5.5467	1.0888	4.1970	3.1143	6.3871	5.9337	1.8598

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C2	C4	122.731		S1	C2	H6	114.526
S1	C3	C5	122.731		S1	C3	H7	114.526
C2	S1	C3	98.393		C2	C4	H8	120.821
C2	C4	H9	121.935		C3	C5	H10	120.821
C3	C5	H11	121.935		C4	C2	H6	122.647
C5	C3	H7	122.647		H8	C4	H9	117.243
H10	C5	H11	117.243

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/6-31G

	hartrees
Energy at 0K	-552.737385
Energy at 298.15K	-552.742729
HF Energy	-552.319791
Nuclear repulsion energy	196.999544

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 MP2/6-31G

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	3276	3134	9.86
2	A	3275	3133	11.62
3	A	3230	3090	7.03
4	A	3218	3079	6.84
5	A	3179	3041	2.70
6	A	3175	3038	3.84
7	A	1655	1584	16.53
8	A	1648	1577	17.28
9	A	1477	1413	3.62
10	A	1473	1409	10.03
11	A	1344	1286	2.65
12	A	1339	1281	20.74
13	A	1091	1044	9.63
14	A	1074	1028	10.29
15	A	1023	979	30.99
16	A	1014	971	58.61
17	A	968	926	22.33
18	A	938	897	35.68
19	A	693	663	9.69
20	A	653	625	1.15
21	A	635	607	17.76
22	A	609	583	13.67
23	A	438	420	0.37
24	A	375	358	0.62
25	A	205	196	1.07
26	A	121	116	2.88
27	A	74	70	1.51

Unscaled Zero Point Vibrational Energy (zpe) 19099.7 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 18274.6 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 MP2/6-31G

A	B	C
0.22296	0.09311	0.06943

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

Geometric Data calculated at MP2/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.012	-1.062	-0.025
C2	1.137	0.303	0.456
C3	-1.610	-0.134	-0.028
C4	2.237	0.622	-0.257
C5	-1.760	1.204	-0.112
H6	0.880	0.794	1.394
H7	-2.458	-0.812	0.052
H8	2.933	1.381	0.100
H9	2.475	0.132	-1.199
H10	-0.916	1.884	-0.213
H11	-2.754	1.648	-0.090

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8482	1.8481	2.8189	2.8635	2.5008	2.4608	3.8278	2.9981	3.0875	3.8564
C2	1.8482		2.8242	1.3489	3.0873	1.0894	3.7865	2.1239	2.1353	2.6765	4.1537
C3	1.8481	2.8242		3.9277	1.3494	3.0147	1.0885	4.7908	4.2583	2.1425	2.1192
C4	2.8189	1.3489	3.9277		4.0422	2.1441	4.9194	1.0897	1.0885	3.3969	5.0987
C5	2.8635	3.0873	1.3494	4.0422		3.0677	2.1395	4.7013	4.5022	1.0887	1.0891
H6	2.5008	1.0894	3.0147	2.1441	3.0677		3.9404	2.4963	3.1159	2.6454	4.0180
H7	2.4608	3.7865	1.0885	4.9194	2.1395	3.9404		5.8203	5.1767	3.1171	2.4819
H8	3.8278	2.1239	4.7908	1.0897	4.7013	2.4963	5.8203		1.8597	3.8944	5.6966
H9	2.9981	2.1353	4.2583	1.0885	4.5022	3.1159	5.1767	1.8597		3.9427	5.5567
H10	3.0875	2.6765	2.1425	3.3969	1.0887	2.6454	3.1171	3.8944	3.9427		1.8572
H11	3.8564	4.1537	2.1192	5.0987	1.0891	4.0180	2.4819	5.6966	5.5567	1.8572

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C2	C4	122.939		S1	C2	H6	114.211
S1	C3	C5	126.443		S1	C3	H7	111.207
C2	S1	C3	99.646		C2	C4	H8	120.771
C2	C4	H9	121.983		C3	C5	H10	122.629
C3	C5	H11	120.328		C4	C2	H6	122.771
C5	C3	H7	122.350		H8	C4	H9	117.243
H10	C5	H11	117.041

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability