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

Energy calculated at CCD/6-31G*

	hartrees
Energy at 0K	-553.093277
Energy at 298.15K	-553.098577
HF Energy	-552.417404
Nuclear repulsion energy	198.370076

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 CCD/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	3280	3104	9.07
2	A	3216	3044	6.74
3	A	3190	3020	0.54
4	A	1714	1622	4.43
5	A	1463	1384	7.07
6	A	1341	1269	1.88
7	A	1088	1030	0.10
8	A	1011	957	13.52
9	A	940	890	21.16
10	A	764	723	1.37
11	A	639	605	12.93
12	A	382	362	0.26
13	A	209	198	0.01
14	A	80	76	0.17
15	B	3280	3104	7.26
16	B	3213	3041	11.47
17	B	3190	3019	3.05
18	B	1699	1608	36.46
19	B	1456	1378	3.78
20	B	1331	1260	17.63
21	B	1072	1014	4.96
22	B	1003	950	61.43
23	B	939	889	36.44
24	B	754	713	6.64
25	B	614	581	12.55
26	B	410	388	0.86
27	B	69	65	2.66

Unscaled Zero Point Vibrational Energy (zpe) 19172.9 cm^-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 18147.1 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 CCD/6-31G*

A	B	C
0.49078	0.06860	0.06310

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

Geometric Data calculated at CCD/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.632
C2	0.003	1.364	-0.496
C3	-0.003	-1.364	-0.496
C4	0.000	2.645	-0.105
C5	0.000	-2.645	-0.105
H6	0.021	1.093	-1.551
H7	-0.021	-1.093	-1.551
H8	-0.039	3.443	-0.841
H9	0.002	2.942	0.942
H10	0.039	-3.443	-0.841
H11	-0.002	-2.942	0.942

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7698	1.7698	2.7455	2.7455	2.4415	2.4415	3.7456	2.9578	3.7456	2.9578
C2	1.7698		2.7279	1.3388	4.0275	1.0897	2.6741	2.1084	2.1341	4.8199	4.5390
C3	1.7698	2.7279		4.0275	1.3388	2.6741	1.0897	4.8199	4.5390	2.1084	2.1341
C4	2.7455	1.3388	4.0275		5.2891	2.1208	4.0074	1.0868	1.0883	6.1324	5.6834
C5	2.7455	4.0275	1.3388	5.2891		4.0074	2.1208	6.1324	5.6834	1.0868	1.0883
H6	2.4415	1.0897	2.6741	2.1208	4.0074		2.1863	2.4560	3.1033	4.5915	4.7424
H7	2.4415	2.6741	1.0897	4.0074	2.1208	2.1863		4.5915	4.7424	2.4560	3.1033
H8	3.7456	2.1084	4.8199	1.0868	6.1324	2.4560	4.5915		1.8526	6.8872	6.6293
H9	2.9578	2.1341	4.5390	1.0883	5.6834	3.1033	4.7424	1.8526		6.6293	5.8831
H10	3.7456	4.8199	2.1084	6.1324	1.0868	4.5915	2.4560	6.8872	6.6293		1.8526
H11	2.9578	4.5390	2.1341	5.6834	1.0883	4.7424	3.1033	6.6293	5.8831	1.8526

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C2	C4	123.469		S1	C2	H6	115.182
S1	C3	C5	123.469		S1	C3	H7	115.182
C2	S1	C3	100.831		C2	C4	H8	120.387
C2	C4	H9	122.780		C3	C5	H10	120.387
C3	C5	H11	122.780		C4	C2	H6	121.346
C5	C3	H7	121.346		H8	C4	H9	116.802
H10	C5	H11	116.802

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/6-31G*

	hartrees
Energy at 0K	-553.094024
Energy at 298.15K	-553.099516
HF Energy	-552.417278
Nuclear repulsion energy	201.662340

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 CCD/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	3285	3110	8.58
2	A	3281	3105	6.92
3	A	3221	3048	7.32
4	A	3212	3040	7.02
5	A	3197	3026	1.41
6	A	3190	3020	2.10
7	A	1709	1618	19.80
8	A	1702	1611	13.60
9	A	1466	1387	3.96
10	A	1461	1383	4.86
11	A	1343	1271	2.88
12	A	1334	1263	10.13
13	A	1092	1034	8.47
14	A	1067	1010	9.85
15	A	1015	961	21.96
16	A	1003	949	37.05
17	A	944	894	29.48
18	A	912	863	35.34
19	A	768	727	6.50
20	A	718	679	2.52
21	A	643	608	14.48
22	A	613	580	11.24
23	A	465	440	0.33
24	A	379	359	0.50
25	A	230	218	1.19
26	A	136	129	3.27
27	A	89	84	1.42

Unscaled Zero Point Vibrational Energy (zpe) 19236.4 cm^-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 18207.2 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 CCD/6-31G*

A	B	C
0.24845	0.09473	0.07192

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

Geometric Data calculated at CCD/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.008	-1.000	-0.010
C2	1.083	0.345	0.403
C3	-1.562	-0.180	-0.021
C4	2.238	0.573	-0.230
C5	-1.789	1.133	-0.129
H6	0.778	0.935	1.267
H7	-2.388	-0.882	0.076
H8	2.919	1.347	0.117
H9	2.543	-0.005	-1.098
H10	-0.990	1.859	-0.252
H11	-2.806	1.516	-0.101

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7705	1.7704	2.7379	2.7909	2.4420	2.4002	3.7413	2.9330	3.0375	3.7750
C2	1.7705		2.7300	1.3362	3.0257	1.0893	3.6965	2.1106	2.1231	2.6501	4.0929
C3	1.7704	2.7300		3.8792	1.3371	2.8940	1.0887	4.7356	4.2475	2.1306	2.1050
C4	2.7379	1.3362	3.8792		4.0666	2.1214	4.8592	1.0876	1.0872	3.4746	5.1324
C5	2.7909	3.0257	1.3371	4.0666		2.9284	2.1125	4.7186	4.5826	1.0865	1.0869
H6	2.4420	1.0893	2.8940	2.1214	2.9284		3.8397	2.4644	3.0969	2.5076	3.8796
H7	2.4002	3.6965	1.0887	4.8592	2.1125	3.8397		5.7562	5.1445	3.0948	2.4409
H8	3.7413	2.1106	4.7356	1.0876	4.7186	2.4644	5.7562		1.8567	3.9592	5.7308
H9	2.9330	2.1231	4.2475	1.0872	4.5826	3.0969	5.1445	1.8567		4.0834	5.6495
H10	3.0375	2.6501	2.1306	3.4746	1.0865	2.5076	3.0948	3.9592	4.0834		1.8539
H11	3.7750	4.0929	2.1050	5.1324	1.0869	3.8796	2.4409	5.7308	5.6495	1.8539

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C2	C4	122.982		S1	C2	H6	115.193
S1	C3	C5	127.267		S1	C3	H7	111.955
C2	S1	C3	100.884		C2	C4	H8	120.757
C2	C4	H9	122.002		C3	C5	H10	122.734
C3	C5	H11	120.192		C4	C2	H6	121.664
C5	C3	H7	120.778		H8	C4	H9	117.237
H10	C5	H11	117.073

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability