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

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-553.188553
Energy at 298.15K	-553.193620
HF Energy	-552.491556
Nuclear repulsion energy	198.805191

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/TZVP

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	3302	3130	5.15
2	A	3223	3056	4.54
3	A	3199	3032	0.66
4	A	1660	1573	5.33
5	A	1443	1368	8.91
6	A	1323	1254	0.96
7	A	1068	1012	0.22
8	A	989	938	12.97
9	A	804	762	17.27
10	A	742	703	0.43
11	A	608	576	8.97
12	A	386	366	0.29
13	A	199	189	0.02
14	A	44	42	0.20
15	A	3302	3130	3.32
16	A	3220	3052	10.30
17	A	3199	3032	1.11
18	A	1644	1558	70.00
19	A	1435	1360	6.57
20	A	1309	1240	13.71
21	A	1048	994	11.77
22	A	988	936	79.47
23	A	800	758	46.19
24	A	735	697	17.24
25	A	579	549	15.19
26	A	404	383	1.28
27	A	44	42	2.52

Unscaled Zero Point Vibrational Energy (zpe) 18847.3 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 17865.4 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/TZVP

A	B	C
0.50467	0.06889	0.06277

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

Geometric Data calculated at MP2/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.716
C2	0.000	1.344	-0.441
C3	0.000	-1.344	-0.441
C4	0.677	2.476	-0.239
C5	-0.677	-2.476	-0.239
H6	-0.605	1.198	-1.328
H7	0.605	-1.198	-1.328
H8	0.645	3.267	-0.975
H9	1.268	2.635	0.653
H10	-0.645	-3.267	-0.975
H11	-1.268	-2.635	0.653

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7731	1.7731	2.7388	2.7388	2.4453	2.4453	3.7354	2.9246	3.7354	2.9246
C2	1.7731		2.6875	1.3344	3.8845	1.0838	2.7593	2.0983	2.1142	4.6867	4.3163
C3	1.7731	2.6875		3.8845	1.3344	2.7593	1.0838	4.6867	4.3163	2.0983	2.1142
C4	2.7388	1.3344	3.8845		5.1337	2.1123	3.8328	1.0813	1.0817	5.9395	5.5404
C5	2.7388	3.8845	1.3344	5.1337		3.8328	2.1123	5.9395	5.5404	1.0813	1.0817
H6	2.4453	1.0838	2.7593	2.1123	3.8328		2.6842	2.4434	3.0814	4.4796	4.3648
H7	2.4453	2.7593	1.0838	3.8328	2.1123	2.6842		4.4796	4.3648	2.4434	3.0814
H8	3.7354	2.0983	4.6867	1.0813	5.9395	2.4434	4.4796		1.8542	6.6612	6.4145
H9	2.9246	2.1142	4.3163	1.0817	5.5404	3.0814	4.3648	1.8542		6.4145	5.8478
H10	3.7354	4.6867	2.0983	5.9395	1.0813	4.4796	2.4434	6.6612	6.4145		1.8542
H11	2.9246	4.3163	2.1142	5.5404	1.0817	4.3648	3.0814	6.4145	5.8478	1.8542

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C2	C4	122.990		S1	C2	H6	115.611
S1	C3	C5	122.990		S1	C3	H7	115.611
C2	S1	C3	98.554		C2	C4	H8	120.226
C2	C4	H9	121.750		C3	C5	H10	120.226
C3	C5	H11	121.750		C4	C2	H6	121.391
C5	C3	H7	121.391		H8	C4	H9	118.024
H10	C5	H11	118.024

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-553.191011
Energy at 298.15K	-553.196465
HF Energy	-552.491703
Nuclear repulsion energy	202.334461

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/TZVP

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	3305	3133	4.47
2	A	3302	3130	3.69
3	A	3228	3060	5.28
4	A	3215	3048	6.03
5	A	3204	3037	0.55
6	A	3197	3031	1.29
7	A	1654	1568	29.67
8	A	1643	1557	28.25
9	A	1442	1367	3.85
10	A	1439	1364	8.16
11	A	1319	1250	2.09
12	A	1312	1244	9.14
13	A	1069	1014	7.53
14	A	1044	990	14.13
15	A	998	946	36.10
16	A	986	935	31.37
17	A	843	799	33.36
18	A	821	778	39.99
19	A	753	714	9.17
20	A	708	672	6.02
21	A	638	604	15.50
22	A	595	564	13.42
23	A	460	436	0.42
24	A	375	355	0.62
25	A	233	221	0.97
26	A	141	134	3.35
27	A	91	86	1.41

Unscaled Zero Point Vibrational Energy (zpe) 19007.7 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 18017.4 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/TZVP

A	B	C
0.25035	0.09559	0.07238

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

Geometric Data calculated at MP2/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.010	-0.998	-0.000
C2	1.068	0.364	0.388
C3	-1.558	-0.184	-0.031
C4	2.235	0.563	-0.227
C5	-1.780	1.130	-0.125
H6	0.758	0.969	1.233
H7	-2.382	-0.883	0.054
H8	2.907	1.339	0.112
H9	2.539	-0.038	-1.074
H10	-0.979	1.846	-0.239
H11	-2.795	1.503	-0.110

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7675	1.7665	2.7274	2.7835	2.4384	2.3951	3.7240	2.9103	3.0207	3.7595
C2	1.7675		2.7148	1.3344	2.9938	1.0844	3.6832	2.0998	2.1122	2.6041	4.0579
C3	1.7665	2.7148		3.8709	1.3361	2.8786	1.0835	4.7198	4.2300	2.1216	2.0938
C4	2.7274	1.3344	3.8709		4.0569	2.1166	4.8462	1.0817	1.0814	3.4614	5.1186
C5	2.7835	2.9938	1.3361	4.0569		2.8829	2.1080	4.6981	4.5740	1.0809	1.0810
H6	2.4384	1.0844	2.8786	2.1166	2.8829		3.8305	2.4519	3.0832	2.4397	3.8350
H7	2.3951	3.6832	1.0835	4.8462	2.1080	3.8305		5.7369	5.1185	3.0823	2.4269
H8	3.7240	2.0998	4.7198	1.0817	4.6981	2.4519	5.7369		1.8547	3.9349	5.7085
H9	2.9103	2.1122	4.2300	1.0814	4.5740	3.0832	5.1185	1.8547		4.0775	5.6351
H10	3.0207	2.6041	2.1216	3.4614	1.0809	2.4397	3.0823	3.9349	4.0775		1.8522
H11	3.7595	4.0579	2.0938	5.1186	1.0810	3.8350	2.4269	5.7085	5.6351	1.8522

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C2	C4	122.497		S1	C2	H6	115.427
S1	C3	C5	127.017		S1	C3	H7	112.125
C2	S1	C3	100.381		C2	C4	H8	120.356
C2	C4	H9	121.582		C3	C5	H10	122.407
C3	C5	H11	119.676		C4	C2	H6	121.763
C5	C3	H7	120.852		H8	C4	H9	118.062
H10	C5	H11	117.905

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability