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

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

	hartrees
Energy at 0K	-553.126423
Energy at 298.15K	-553.131753
HF Energy	-552.428470
Nuclear repulsion energy	199.249035

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	3353	3133	6.11
2	A	3268	3054	5.85
3	A	3246	3033	0.72
4	A	1694	1583	4.54
5	A	1466	1370	8.31
6	A	1339	1252	1.56
7	A	1087	1016	0.21
8	A	1024	956	10.81
9	A	929	868	19.66
10	A	767	717	0.66
11	A	646	603	12.39
12	A	385	359	0.31
13	A	205	191	0.00
14	A	82	77	0.17
15	A	3353	3133	4.98
16	A	3265	3051	12.53
17	A	3245	3032	1.21
18	A	1680	1570	42.30
19	A	1458	1363	6.26
20	A	1330	1242	17.16
21	A	1071	1001	6.22
22	A	1015	949	66.55
23	A	928	867	34.57
24	A	760	710	9.96
25	A	619	578	12.95
26	A	409	382	0.91
27	A	71	66	3.26

Unscaled Zero Point Vibrational Energy (zpe) 19347.4 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 18078.2 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=FULL/6-31G**

A	B	C
0.50366	0.06901	0.06344

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	0.709
C2	0.000	1.346	-0.430
C3	0.000	-1.346	-0.430
C4	0.731	2.451	-0.248
C5	-0.731	-2.451	-0.248
H6	-0.690	1.262	-1.260
H7	0.690	-1.262	-1.260
H8	0.635	3.288	-0.922
H9	1.422	2.543	0.576
H10	-0.635	-3.288	-0.922
H11	-1.422	-2.543	0.576

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7631	1.7631	2.7305	2.7305	2.4381	2.4381	3.7252	2.9171	3.7252	2.9171
C2	1.7631		2.6911	1.3373	3.8701	1.0823	2.8216	2.1022	2.1144	4.7028	4.2615
C3	1.7631	2.6911		3.8701	1.3373	2.8216	1.0823	4.7028	4.2615	2.1022	2.1144
C4	2.7305	1.3373	3.8701		5.1145	2.1109	3.8478	1.0795	1.0798	5.9374	5.5005
C5	2.7305	3.8701	1.3373	5.1145		3.8478	2.1109	5.9374	5.5005	1.0795	1.0798
H6	2.4381	1.0823	2.8216	2.1109	3.8478		2.8757	2.4446	3.0782	4.5625	4.2879
H7	2.4381	2.8216	1.0823	3.8478	2.1109	2.8757		4.5625	4.2879	2.4446	3.0782
H8	3.7252	2.1022	4.7028	1.0795	5.9374	2.4446	4.5625		1.8493	6.6978	6.3629
H9	2.9171	2.1144	4.2615	1.0798	5.5005	3.0782	4.2879	1.8493		6.3629	5.8282
H10	3.7252	4.7028	2.1022	5.9374	1.0795	4.5625	2.4446	6.6978	6.3629		1.8493
H11	2.9171	4.2615	2.1144	5.5005	1.0798	4.2879	3.0782	6.3629	5.8282	1.8493

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C2	C4	122.863		S1	C2	H6	115.861
S1	C3	C5	122.863		S1	C3	H7	115.861
C2	S1	C3	99.493		C2	C4	H8	120.499
C2	C4	H9	121.665		C3	C5	H10	120.499
C3	C5	H11	121.665		C4	C2	H6	121.120
C5	C3	H7	121.120		H8	C4	H9	117.831
H10	C5	H11	117.831

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

	hartrees
Energy at 0K	-553.128010
Energy at 298.15K	-553.133567
HF Energy	-552.428244
Nuclear repulsion energy	202.799557

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	3358	3137	5.54
2	A	3354	3134	4.68
3	A	3274	3060	6.51
4	A	3262	3048	6.45
5	A	3252	3038	0.76
6	A	3245	3032	1.27
7	A	1690	1579	21.24
8	A	1680	1570	18.44
9	A	1467	1371	3.45
10	A	1463	1367	7.01
11	A	1339	1251	2.57
12	A	1332	1244	9.54
13	A	1091	1019	6.27
14	A	1064	994	14.54
15	A	1028	961	22.33
16	A	1013	946	36.17
17	A	935	874	27.04
18	A	895	836	33.12
19	A	773	722	7.56
20	A	726	678	4.11
21	A	649	607	13.36
22	A	619	579	10.84
23	A	468	437	0.39
24	A	379	354	0.59
25	A	237	221	1.41
26	A	148	138	4.07
27	A	93	87	1.48

Unscaled Zero Point Vibrational Energy (zpe) 19415.4 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 18141.7 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
0.24946	0.09638	0.07282

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	0.005	-0.999	-0.006
C2	1.065	0.345	0.396
C3	-1.550	-0.181	-0.026
C4	2.228	0.570	-0.226
C5	-1.768	1.136	-0.127
H6	0.751	0.945	1.241
H7	-2.379	-0.871	0.065
H8	2.894	1.344	0.122
H9	2.538	-0.017	-1.078
H10	-0.964	1.845	-0.247
H11	-2.776	1.519	-0.099

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7578	1.7579	2.7287	2.7776	2.4265	2.3891	3.7216	2.9197	3.0145	3.7528
C2	1.7578		2.7010	1.3373	2.9871	1.0829	3.6673	2.1020	2.1143	2.6038	4.0468
C3	1.7579	2.7010		3.8570	1.3385	2.8579	1.0819	4.7013	4.2245	2.1213	2.0968
C4	2.7287	1.3373	3.8570		4.0362	2.1148	4.8353	1.0797	1.0795	3.4367	5.0942
C5	2.7776	2.9871	1.3385	4.0362		2.8723	2.1065	4.6730	4.5570	1.0790	1.0790
H6	2.4265	1.0829	2.8579	2.1148	2.8723		3.8045	2.4502	3.0809	2.4419	3.8162
H7	2.3891	3.6673	1.0819	4.8353	2.1065	3.8045		5.7197	5.1196	3.0787	2.4278
H8	3.7216	2.1020	4.7013	1.0797	4.6730	2.4502	5.7197		1.8492	3.9076	5.6771
H9	2.9197	2.1143	4.2245	1.0795	4.5570	3.0809	5.1196	1.8492		4.0518	5.6168
H10	3.0145	2.6038	2.1213	3.4367	1.0790	2.4419	3.0787	3.9076	4.0518		1.8474
H11	3.7528	4.0468	2.0968	5.0942	1.0790	3.8162	2.4278	5.6771	5.6168	1.8474

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C2	C4	123.102		S1	C2	H6	115.277
S1	C3	C5	127.019		S1	C3	H7	112.360
C2	S1	C3	100.397		C2	C4	H8	120.472
C2	C4	H9	121.689		C3	C5	H10	122.317
C3	C5	H11	119.918		C4	C2	H6	121.463
C5	C3	H7	120.619		H8	C4	H9	117.835
H10	C5	H11	117.763

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability