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

Vibrational Frequencies calculated at B2PLYP=FULLultrafine/3-21G*

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULLultrafine/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULLultrafine/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULLultrafine/3-21G*

	hartrees
Energy at 0K	-551.073729
Energy at 298.15K
HF Energy	-550.904080
Nuclear repulsion energy	201.817021

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/3-21G*

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	3273	3273	7.89
2	A	3270	3270	5.41
3	A	3206	3206	4.56
4	A	3195	3195	5.03
5	A	3186	3186	0.77
6	A	3180	3180	1.34
7	A	1666	1666	22.89
8	A	1656	1656	20.06
9	A	1490	1490	4.27
10	A	1488	1488	6.70
11	A	1362	1362	1.94
12	A	1354	1354	7.68
13	A	1117	1117	10.11
14	A	1095	1095	10.13
15	A	1035	1035	24.55
16	A	1020	1020	37.80
17	A	982	982	43.88
18	A	949	949	53.19
19	A	739	739	9.02
20	A	690	690	1.94
21	A	652	652	19.72
22	A	627	627	14.57
23	A	474	474	0.62
24	A	387	387	0.62
25	A	230	230	1.13
26	A	149	149	4.16
27	A	82	82	1.77

Unscaled Zero Point Vibrational Energy (zpe) 19275.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19275.5 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 B2PLYP=FULLultrafine/3-21G*

A	B	C
0.25248	0.09415	0.07170

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

Geometric Data calculated at B2PLYP=FULLultrafine/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.008	-0.992	-0.003
C2	1.082	0.359	0.390
C3	-1.567	-0.188	-0.024
C4	2.251	0.560	-0.225
C5	-1.798	1.125	-0.128
H6	0.759	0.979	1.220
H7	-2.386	-0.894	0.065
H8	2.929	1.337	0.109
H9	2.568	-0.045	-1.065
H10	-0.998	1.845	-0.248
H11	-2.810	1.510	-0.106

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7698	1.7686	2.7368	2.7848	2.4378	2.3964	3.7372	2.9294	3.0196	3.7691
C2	1.7698		2.7368	1.3359	3.0246	1.0855	3.7016	2.1084	2.1187	2.6349	4.0886
C3	1.7686	2.7368		3.8962	1.3367	2.8848	1.0848	4.7495	4.2672	2.1228	2.1051
C4	2.7368	1.3359	3.8962		4.0890	2.1186	4.8682	1.0835	1.0833	3.4939	5.1504
C5	2.7848	3.0246	1.3367	4.0890		2.8942	2.1120	4.7370	4.6162	1.0827	1.0830
H6	2.4378	1.0855	2.8848	2.1186	2.8942		3.8385	2.4635	3.0894	2.4481	3.8440
H7	2.3964	3.7016	1.0848	4.8682	2.1120	3.8385		5.7640	5.1518	3.0866	2.4472
H8	3.7372	2.1084	4.7495	1.0835	4.7370	2.4635	5.7640		1.8491	3.9755	5.7449
H9	2.9294	2.1187	4.2672	1.0833	4.6162	3.0894	5.1518	1.8491		4.1182	5.6800
H10	3.0196	2.6349	2.1228	3.4939	1.0827	2.4481	3.0866	3.9755	4.1182		1.8479
H11	3.7691	4.0886	2.1051	5.1504	1.0830	3.8440	2.4472	5.7449	5.6800	1.8479

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C2	C4	122.975		S1	C2	H6	115.146
S1	C3	C5	126.918		S1	C3	H7	112.008
C2	S1	C3	101.334		C2	C4	H8	120.898
C2	C4	H9	121.929		C3	C5	H10	122.308
C3	C5	H11	120.554		C4	C2	H6	121.740
C5	C3	H7	121.072		H8	C4	H9	117.170
H10	C5	H11	117.135

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability