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

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

	hartrees
Energy at 0K	-553.961135
Energy at 298.15K	-553.966622
HF Energy	-553.670411
Nuclear repulsion energy	201.967393

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=FULL/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	7.15
2	A	3258	3258	5.78
3	A	3194	3194	5.38
4	A	3181	3181	7.05
5	A	3169	3169	1.12
6	A	3163	3163	2.20
7	A	1653	1653	34.36
8	A	1643	1643	30.69
9	A	1430	1430	4.43
10	A	1426	1426	7.47
11	A	1313	1313	2.14
12	A	1305	1305	9.59
13	A	1067	1067	8.41
14	A	1041	1041	15.02
15	A	1004	1004	27.84
16	A	992	992	36.48
17	A	932	932	32.94
18	A	890	890	40.30
19	A	742	742	11.85
20	A	695	695	5.16
21	A	635	635	17.56
22	A	606	606	14.87
23	A	462	462	0.51
24	A	372	372	0.42
25	A	224	224	1.28
26	A	147	147	4.54
27	A	91	91	1.58

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=FULL/6-311G**

A	B	C
0.25403	0.09393	0.07169

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.011	-0.988	-0.003
C2	1.084	0.360	0.387
C3	-1.564	-0.189	-0.023
C4	2.252	0.562	-0.226
C5	-1.808	1.119	-0.129
H6	0.762	0.974	1.222
H7	-2.373	-0.904	0.069
H8	2.925	1.336	0.120
H9	2.567	-0.041	-1.069
H10	-1.017	1.849	-0.250
H11	-2.827	1.482	-0.102

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7664	1.7662	2.7332	2.7868	2.4315	2.3873	3.7294	2.9264	3.0279	3.7644
C2	1.7664		2.7347	1.3338	3.0338	1.0854	3.6950	2.1008	2.1160	2.6526	4.0983
C3	1.7662	2.7347		3.8936	1.3350	2.8825	1.0845	4.7429	4.2632	2.1218	2.0966
C4	2.7332	1.3338	3.8936		4.0987	2.1179	4.8607	1.0833	1.0829	3.5134	5.1632
C5	2.7868	3.0338	1.3350	4.0987		2.9065	2.1104	4.7445	4.6224	1.0824	1.0825
H6	2.4315	1.0854	2.8825	2.1179	2.9065		3.8321	2.4547	3.0878	2.4690	3.8592
H7	2.3873	3.6950	1.0845	4.8607	2.1104	3.8321		5.7530	5.1426	3.0854	2.4352
H8	3.7294	2.1008	4.7429	1.0833	4.7445	2.4547	5.7530		1.8543	3.9930	5.7587
H9	2.9264	2.1160	4.2632	1.0829	4.6224	3.0878	5.1426	1.8543		4.1339	5.6878
H10	3.0279	2.6526	2.1218	3.5134	1.0824	2.4690	3.0854	3.9930	4.1339		1.8526
H11	3.7644	4.0983	2.0966	5.1632	1.0825	3.8592	2.4352	5.7587	5.6878	1.8526

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C2	C4	123.069		S1	C2	H6	114.890
S1	C3	C5	127.407		S1	C3	H7	111.495
C2	S1	C3	101.453		C2	C4	H8	120.374
C2	C4	H9	121.882		C3	C5	H10	122.396
C3	C5	H11	119.919		C4	C2	H6	121.863
C5	C3	H7	121.097		H8	C4	H9	117.741
H10	C5	H11	117.684

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability