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

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-35.576675
Energy at 298.15K	-35.581670
HF Energy	-35.206093
Nuclear repulsion energy	75.162753

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/CEP-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	3260	3150	31.44
2	A	3189	3082	17.41
3	A	3145	3039	0.32
4	A	1613	1559	3.77
5	A	1430	1382	10.19
6	A	1306	1262	3.13
7	A	1050	1015	2.15
8	A	983	950	38.96
9	A	853	825	29.07
10	A	688	664	3.96
11	A	602	581	19.82
12	A	348	337	0.29
13	A	194	187	0.04
14	A	72	69	0.32
15	A	3259	3149	26.16
16	A	3185	3078	27.70
17	A	3145	3039	22.35
18	A	1603	1549	47.29
19	A	1420	1373	8.34
20	A	1296	1252	25.19
21	A	1035	1000	5.93
22	A	975	942	110.98
23	A	851	822	46.14
24	A	673	651	8.18
25	A	581	562	20.09
26	A	385	372	0.64
27	A	50	48	2.50

Unscaled Zero Point Vibrational Energy (zpe) 18595.4 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 17968.8 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 MP2/CEP-31G

A	B	C
0.44033	0.06382	0.05858

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

Geometric Data calculated at MP2/CEP-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.931
C2	0.000	1.411	-0.281
C3	0.000	-1.411	-0.281
C4	-0.813	2.527	-0.116
C5	0.813	-2.527	-0.116
H6	0.747	1.338	-1.089
H7	-0.747	-1.338	-1.089
H8	-0.722	3.380	-0.809
H9	-1.552	2.592	0.695
H10	0.722	-3.380	-0.809
H11	1.552	-2.592	0.695

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8609	1.8609	2.8536	2.8536	2.5361	2.5361	3.8694	3.0309	3.8694	3.0309
C2	1.8609		2.8230	1.3900	4.0249	1.1029	2.9618	2.1620	2.1814	4.8742	4.4040
C3	1.8609	2.8230		4.0249	1.3900	2.9618	1.1029	4.8742	4.4040	2.1620	2.1814
C4	2.8536	1.3900	4.0249		5.3090	2.1894	3.9865	1.1025	1.0999	6.1423	5.6974
C5	2.8536	4.0249	1.3900	5.3090		3.9865	2.1894	6.1423	5.6974	1.1025	1.0999
H6	2.5361	1.1029	2.9618	2.1894	3.9865		3.0655	2.5309	3.1695	4.7268	4.3913
H7	2.5361	2.9618	1.1029	3.9865	2.1894	3.0655		4.7268	4.3913	2.5309	3.1695
H8	3.8694	2.1620	4.8742	1.1025	6.1423	2.5309	4.7268		1.8900	6.9126	6.5654
H9	3.0309	2.1814	4.4040	1.0999	5.6974	3.1695	4.3913	1.8900		6.5654	6.0434
H10	3.8694	4.8742	2.1620	6.1423	1.1025	4.7268	2.5309	6.9126	6.5654		1.8900
H11	3.0309	4.4040	2.1814	5.6974	1.0999	4.3913	3.1695	6.5654	6.0434	1.8900

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C2	C4	122.090		S1	C2	H6	115.274
S1	C3	C5	122.090		S1	C3	H7	115.274
C2	S1	C3	98.667		C2	C4	H8	119.869
C2	C4	H9	121.911		C3	C5	H10	119.869
C3	C5	H11	121.911		C4	C2	H6	122.446
C5	C3	H7	122.446		H8	C4	H9	118.219
H10	C5	H11	118.219

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-35.578168
Energy at 298.15K	-35.583348
HF Energy	-35.206401
Nuclear repulsion energy	76.982422

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/CEP-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	3260	3150	24.25
2	A	3258	3149	32.87
3	A	3198	3090	17.18
4	A	3188	3080	18.90
5	A	3148	3042	7.47
6	A	3146	3040	11.92
7	A	1609	1555	23.15
8	A	1600	1546	19.71
9	A	1430	1381	4.59
10	A	1425	1377	11.22
11	A	1306	1262	3.72
12	A	1299	1255	14.61
13	A	1051	1015	12.02
14	A	1030	995	10.61
15	A	989	956	54.07
16	A	976	943	67.01
17	A	854	825	45.04
18	A	824	796	51.60
19	A	689	666	8.45
20	A	646	625	2.05
21	A	611	590	19.40
22	A	575	555	15.45
23	A	426	412	0.25
24	A	355	343	0.50
25	A	209	202	0.78
26	A	125	121	3.14
27	A	72	70	1.68

Unscaled Zero Point Vibrational Energy (zpe) 18648.3 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 18019.9 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/CEP-31G

A	B	C
0.22486	0.08896	0.06700

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

Geometric Data calculated at MP2/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.003	-1.054	-0.017
C2	1.125	0.353	0.436
C3	-1.632	-0.174	-0.018
C4	2.310	0.605	-0.245
C5	-1.826	1.198	-0.133
H6	0.824	0.916	1.335
H7	-2.475	-0.876	0.084
H8	2.998	1.385	0.119
H9	2.596	0.037	-1.143
H10	-0.996	1.908	-0.258
H11	-2.850	1.604	-0.101

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8560	1.8565	2.8508	2.9033	2.5268	2.4856	3.8652	3.0306	3.1351	3.8998
C2	1.8560		2.8435	1.3895	3.1218	1.1029	3.8200	2.1616	2.1806	2.7199	4.2018
C3	1.8565	2.8435		4.0243	1.3906	3.0082	1.1018	4.8871	4.3804	2.1904	2.1565
C4	2.8508	1.3895	4.0243		4.1791	2.1913	5.0192	1.1025	1.0997	3.5529	5.2575
C5	2.9033	3.1218	1.3906	4.1791		3.0420	2.1848	4.8334	4.6818	1.0992	1.1022
H6	2.5268	1.1029	3.0082	2.1913	3.0420		3.9568	2.5343	3.1704	2.6135	4.0038
H7	2.4856	3.8200	1.1018	5.0192	2.1848	3.9568		5.9213	5.2966	3.1716	2.5153
H8	3.8652	2.1616	4.8871	1.1025	4.8334	2.5343	5.9213		1.8898	4.0448	5.8558
H9	3.0306	2.1806	4.3804	1.0997	4.6818	3.1704	5.2966	1.8898		4.1454	5.7621
H10	3.1351	2.7199	2.1904	3.5529	1.0992	2.6135	3.1716	4.0448	4.1454		1.8859
H11	3.8998	4.2018	2.1565	5.2575	1.1022	4.0038	2.5153	5.8558	5.7621	1.8859

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C2	C4	122.238		S1	C2	H6	114.897
S1	C3	C5	126.186		S1	C3	H7	111.776
C2	S1	C3	99.978		C2	C4	H8	119.876
C2	C4	H9	121.902		C3	C5	H10	122.786
C3	C5	H11	119.334		C4	C2	H6	122.673
C5	C3	H7	122.038		H8	C4	H9	118.218
H10	C5	H11	117.880

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability