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

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-553.101516
Energy at 298.15K
Nuclear repulsion energy

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 QCISD/6-31G*

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-553.102344
Energy at 298.15K	-553.107820
HF Energy	-552.416949
Nuclear repulsion energy	201.425975

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 QCISD/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	3274	3118	9.81
2	A	3270	3114	7.61
3	A	3210	3057	7.62
4	A	3203	3050	7.42
5	A	3187	3035	1.88
6	A	3180	3029	2.85
7	A	1695	1614	20.56
8	A	1688	1607	14.67
9	A	1461	1391	4.13
10	A	1455	1386	4.88
11	A	1338	1274	2.76
12	A	1329	1266	10.24
13	A	1088	1037	8.95
14	A	1063	1012	9.48
15	A	1011	962	22.64
16	A	998	950	37.72
17	A	936	892	27.97
18	A	902	859	34.41
19	A	764	727	6.90
20	A	714	680	2.70
21	A	639	608	14.21
22	A	609	580	11.01
23	A	464	442	0.35
24	A	377	359	0.52
25	A	230	219	1.23
26	A	137	130	3.46
27	A	90	85	1.47

Unscaled Zero Point Vibrational Energy (zpe) 19155.2 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 18241.5 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 QCISD/6-31G*

A	B	C
0.24875	0.09433	0.07165

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.009	-0.999	-0.008
C2	1.083	0.350	0.399
C3	-1.564	-0.183	-0.022
C4	2.245	0.572	-0.229
C5	-1.796	1.132	-0.129
H6	0.772	0.949	1.255
H7	-2.388	-0.889	0.073
H8	2.923	1.349	0.116
H9	2.556	-0.016	-1.090
H10	-0.999	1.861	-0.250
H11	-2.814	1.511	-0.103

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7717	1.7716	2.7413	2.7950	2.4433	2.4010	3.7447	2.9368	3.0424	3.7789
C2	1.7717		2.7325	1.3389	3.0295	1.0898	3.7000	2.1131	2.1259	2.6534	4.0978
C3	1.7716	2.7325		3.8878	1.3398	2.8921	1.0892	4.7434	4.2588	2.1334	2.1075
C4	2.7413	1.3389	3.8878		4.0800	2.1242	4.8668	1.0880	1.0877	3.4904	5.1470
C5	2.7950	3.0295	1.3398	4.0800		2.9222	2.1152	4.7304	4.6014	1.0870	1.0874
H6	2.4433	1.0898	2.8921	2.1242	2.9222		3.8416	2.4671	3.0999	2.4962	3.8755
H7	2.4010	3.7000	1.0892	4.8668	2.1152	3.8416		5.7638	5.1532	3.0978	2.4433
H8	3.7447	2.1131	4.7434	1.0880	4.7304	2.4671	5.7638		1.8578	3.9724	5.7444
H9	2.9368	2.1259	4.2588	1.0877	4.6014	3.0999	5.1532	1.8578		4.1064	5.6695
H10	3.0424	2.6534	2.1334	3.4904	1.0870	2.4962	3.0978	3.9724	4.1064		1.8551
H11	3.7789	4.0978	2.1075	5.1470	1.0874	3.8755	2.4433	5.7444	5.6695	1.8551

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C2	C4	122.987		S1	C2	H6	115.182
S1	C3	C5	127.328		S1	C3	H7	111.907
C2	S1	C3	100.918		C2	C4	H8	120.731
C2	C4	H9	122.001		C3	C5	H10	122.732
C3	C5	H11	120.159		C4	C2	H6	121.668
C5	C3	H7	120.765		H8	C4	H9	117.265
H10	C5	H11	117.107

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability