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

Energy calculated at QCISD/3-21G

	hartrees
Energy at 0K	-550.071888
Energy at 298.15K	-550.077024
HF Energy	-549.601541
Nuclear repulsion energy	193.703605

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 QCISD/3-21G

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	3213	3114	8.97
2	A	3184	3086	2.47
3	A	3128	3031	0.20
4	A	1665	1614	2.87
5	A	1482	1436	7.62
6	A	1329	1288	6.58
7	A	1087	1053	0.43
8	A	1014	982	22.54
9	A	985	955	24.23
10	A	697	675	12.13
11	A	607	589	10.47
12	A	352	342	0.30
13	A	203	196	0.04
14	A	63	61	0.40
15	A	3212	3114	10.84
16	A	3183	3085	6.81
17	A	3128	3031	6.98
18	A	1656	1605	27.60
19	A	1474	1429	6.21
20	A	1317	1276	34.78
21	A	1080	1047	2.19
22	A	1007	976	60.99
23	A	984	954	25.68
24	A	647	627	2.73
25	A	610	591	15.66
26	A	405	393	0.57
27	A	47	45	1.81

Unscaled Zero Point Vibrational Energy (zpe) 18878.8 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 18297.3 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 QCISD/3-21G

A	B	C
0.39422	0.06760	0.06170

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

Geometric Data calculated at QCISD/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.812
C2	0.000	1.406	-0.415
C3	0.000	-1.406	-0.415
C4	0.909	2.388	-0.364
C5	-0.909	-2.388	-0.364
H6	-0.816	1.389	-1.134
H7	0.816	-1.389	-1.134
H8	0.865	3.236	-1.048
H9	1.720	2.381	0.362
H10	-0.865	-3.236	-1.048
H11	-1.720	-2.381	0.362

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8665	1.8665	2.8127	2.8127	2.5264	2.5264	3.8309	2.9716	3.8309	2.9716
C2	1.8665		2.8130	1.3385	3.9018	1.0876	2.9995	2.1199	2.1243	4.7643	4.2315
C3	1.8665	2.8130		3.9018	1.3385	2.9995	1.0876	4.7643	4.2315	2.1199	2.1243
C4	2.8127	1.3385	3.9018		5.1097	2.1365	3.8554	1.0900	1.0890	5.9360	5.4935
C5	2.8127	3.9018	1.3385	5.1097		3.8554	2.1365	5.9360	5.4935	1.0900	1.0890
H6	2.5264	1.0876	2.9995	2.1365	3.8554		3.2216	2.4983	3.1070	4.6259	4.1554
H7	2.5264	2.9995	1.0876	3.8554	2.1365	3.2216		4.6259	4.1554	2.4983	3.1070
H8	3.8309	2.1199	4.7643	1.0900	5.9360	2.4983	4.6259		1.8575	6.6987	6.3414
H9	2.9716	2.1243	4.2315	1.0890	5.4935	3.1070	4.1554	1.8575		6.3414	5.8746
H10	3.8309	4.7643	2.1199	5.9360	1.0900	4.6259	2.4983	6.6987	6.3414		1.8575
H11	2.9716	4.2315	2.1243	5.4935	1.0890	4.1554	3.1070	6.3414	5.8746	1.8575

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C2	C4	121.840		S1	C2	H6	114.999
S1	C3	C5	121.840		S1	C3	H7	114.999
C2	S1	C3	97.797		C2	C4	H8	121.266
C2	C4	H9	121.772		C3	C5	H10	121.266
C3	C5	H11	121.772		C4	C2	H6	123.099
C5	C3	H7	123.099		H8	C4	H9	116.960
H10	C5	H11	116.960

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/3-21G

	hartrees
Energy at 0K	-550.072639
Energy at 298.15K	-550.077933
HF Energy	-549.601641
Nuclear repulsion energy	197.183958

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 QCISD/3-21G

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	3217	3118	9.29
2	A	3214	3115	7.50
3	A	3187	3088	4.18
4	A	3180	3082	3.87
5	A	3134	3038	2.18
6	A	3128	3031	3.41
7	A	1661	1610	12.56
8	A	1657	1606	12.87
9	A	1481	1435	3.34
10	A	1478	1432	8.03
11	A	1329	1288	3.68
12	A	1322	1281	25.86
13	A	1093	1059	7.99
14	A	1078	1045	6.59
15	A	1013	982	30.21
16	A	1003	973	48.04
17	A	990	960	20.00
18	A	959	929	32.32
19	A	673	652	12.19
20	A	640	620	5.31
21	A	616	597	12.72
22	A	599	581	11.16
23	A	427	414	0.32
24	A	374	363	0.53
25	A	208	201	0.77
26	A	115	112	2.28
27	A	64	62	1.32

Unscaled Zero Point Vibrational Energy (zpe) 18919.9 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 18337.2 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 QCISD/3-21G

A	B	C
0.21638	0.09528	0.07039

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

Geometric Data calculated at QCISD/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.020	-1.078	-0.028
C2	1.152	0.275	0.484
C3	-1.612	-0.111	-0.041
C4	2.191	0.637	-0.279
C5	-1.714	1.223	-0.094
H6	0.952	0.709	1.461
H7	-2.477	-0.769	-0.003
H8	2.910	1.382	0.061
H9	2.363	0.196	-1.260
H10	-0.842	1.872	-0.149
H11	-2.690	1.708	-0.087

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8614	1.8625	2.8091	2.8580	2.5211	2.4764	3.8268	2.9692	3.0644	3.8588
C2	1.8614		2.8394	1.3387	3.0739	1.0881	3.8073	2.1202	2.1239	2.6321	4.1400
C3	1.8625	2.8394		3.8827	1.3386	3.0826	1.0876	4.7627	4.1683	2.1293	2.1145
C4	2.8091	1.3387	3.8827		3.9534	2.1373	4.8826	1.0902	1.0888	3.2776	5.0006
C5	2.8580	3.0739	1.3386	3.9534		3.1293	2.1345	4.6295	4.3633	1.0884	1.0893
H6	2.5211	1.0881	3.0826	2.1373	3.1293		4.0112	2.4991	3.1073	2.6766	4.0815
H7	2.4764	3.8073	1.0876	4.8826	2.1345	4.0112		5.8007	5.0921	3.1089	2.4869
H8	3.8268	2.1202	4.7627	1.0902	4.6295	2.4991	5.8007		1.8578	3.7897	5.6110
H9	2.9692	2.1239	4.1683	1.0888	4.3633	3.1073	5.0921	1.8578		3.7837	5.4029
H10	3.0644	2.6321	2.1293	3.2776	1.0884	2.6766	3.1089	3.7897	3.7837		1.8559
H11	3.8588	4.1400	2.1145	5.0006	1.0893	4.0815	2.4869	5.6110	5.4029	1.8559

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C2	C4	121.903		S1	C2	H6	114.922
S1	C3	C5	125.675		S1	C3	H7	111.436
C2	S1	C3	99.366		C2	C4	H8	121.256
C2	C4	H9	121.740		C3	C5	H10	122.306
C3	C5	H11	120.791		C4	C2	H6	123.119
C5	C3	H7	122.888		H8	C4	H9	117.000
H10	C5	H11	116.903

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability