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

Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-311G**

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULLultrafine/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULLultrafine/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULLultrafine/6-311G**

	hartrees
Energy at 0K	-553.961140
Energy at 298.15K
HF Energy	-553.670420
Nuclear repulsion energy	201.949896

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 B2PLYP=FULLultrafine/6-311G**

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	3261	3261	7.09
2	A	3258	3258	5.79
3	A	3194	3194	5.39
4	A	3181	3181	7.10
5	A	3169	3169	1.12
6	A	3162	3162	2.20
7	A	1653	1653	34.11
8	A	1643	1643	30.79
9	A	1430	1430	4.65
10	A	1426	1426	7.25
11	A	1313	1313	2.19
12	A	1305	1305	9.64
13	A	1066	1066	8.37
14	A	1041	1041	14.89
15	A	1004	1004	27.74
16	A	992	992	37.08
17	A	932	932	32.69
18	A	891	891	40.01
19	A	743	743	11.75
20	A	695	695	5.20
21	A	635	635	17.61
22	A	606	606	14.95
23	A	462	462	0.50
24	A	372	372	0.42
25	A	224	224	1.27
26	A	148	148	4.53
27	A	91	91	1.61

Unscaled Zero Point Vibrational Energy (zpe) 18947.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18947.1 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 B2PLYP=FULLultrafine/6-311G**

A	B	C
0.25382	0.09393	0.07169

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.011	-0.988	-0.003
C2	1.085	0.359	0.388
C3	-1.564	-0.189	-0.024
C4	2.251	0.562	-0.227
C5	-1.808	1.120	-0.128
H6	0.764	0.971	1.225
H7	-2.374	-0.904	0.067
H8	2.925	1.336	0.119
H9	2.564	-0.039	-1.072
H10	-1.017	1.850	-0.248
H11	-2.827	1.483	-0.102

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7666	1.7665	2.7332	2.7872	2.4317	2.3873	3.7296	2.9260	3.0284	3.7648
C2	1.7666		2.7356	1.3338	3.0349	1.0854	3.6957	2.1010	2.1159	2.6539	4.0995
C3	1.7665	2.7356		3.8930	1.3350	2.8849	1.0845	4.7431	4.2612	2.1219	2.0967
C4	2.7332	1.3338	3.8930		4.0979	2.1181	4.8602	1.0833	1.0829	3.5126	5.1624
C5	2.7872	3.0349	1.3350	4.0979		2.9098	2.1105	4.7445	4.6199	1.0823	1.0825
H6	2.4317	1.0854	2.8849	2.1181	2.9098		3.8342	2.4553	3.0879	2.4725	3.8626
H7	2.3873	3.6957	1.0845	4.8602	2.1105	3.8342		5.7532	5.1405	3.0855	2.4355
H8	3.7296	2.1010	4.7431	1.0833	4.7445	2.4553	5.7532		1.8542	3.9929	5.7588
H9	2.9260	2.1159	4.2612	1.0829	4.6199	3.0879	5.1405	1.8542		4.1316	5.6850
H10	3.0284	2.6539	2.1219	3.5126	1.0823	2.4725	3.0855	3.9929	4.1316		1.8524
H11	3.7648	4.0995	2.0967	5.1624	1.0825	3.8626	2.4355	5.7588	5.6850	1.8524

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C2	C4	123.055		S1	C2	H6	114.889
S1	C3	C5	127.417		S1	C3	H7	111.473
C2	S1	C3	101.481		C2	C4	H8	120.390
C2	C4	H9	121.870		C3	C5	H10	122.405
C3	C5	H11	119.930		C4	C2	H6	121.882
C5	C3	H7	121.109		H8	C4	H9	117.735
H10	C5	H11	117.663

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability