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	-553.939724
Energy at 298.15K	-553.945199
HF Energy	-553.659631
Nuclear repulsion energy	201.919162

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	9.97
2	A	3260	3260	7.85
3	A	3196	3196	7.01
4	A	3183	3183	8.69
5	A	3170	3170	2.00
6	A	3165	3165	3.70
7	A	1660	1660	32.36
8	A	1650	1650	29.38
9	A	1439	1439	4.44
10	A	1436	1436	8.07
11	A	1324	1324	1.96
12	A	1315	1315	9.39
13	A	1076	1076	9.37
14	A	1051	1051	13.38
15	A	1005	1005	31.71
16	A	990	990	38.43
17	A	925	925	36.62
18	A	883	883	43.92
19	A	743	743	11.30
20	A	695	695	5.04
21	A	636	636	18.98
22	A	606	606	16.29
23	A	461	461	0.47
24	A	374	374	0.42
25	A	226	226	1.33
26	A	147	147	4.67
27	A	92	92	1.72

Unscaled Zero Point Vibrational Energy (zpe) 18984.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18984.1 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
0.25232	0.09415	0.07180

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	0.009	-0.991	-0.007
C2	1.086	0.351	0.395
C3	-1.563	-0.185	-0.022
C4	2.246	0.567	-0.228
C5	-1.802	1.124	-0.128
H6	0.775	0.947	1.248
H7	-2.376	-0.896	0.077
H8	2.925	1.334	0.123
H9	2.553	-0.017	-1.087
H10	-1.010	1.851	-0.257
H11	-2.819	1.495	-0.098

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7671	1.7672	2.7342	2.7872	2.4320	2.3892	3.7316	2.9300	3.0300	3.7666
C2	1.7671		2.7352	1.3337	3.0351	1.0858	3.6943	2.1028	2.1175	2.6588	4.0988
C3	1.7672	2.7352		3.8880	1.3349	2.8913	1.0849	4.7408	4.2552	2.1233	2.0987
C4	2.7342	1.3337	3.8880		4.0870	2.1181	4.8578	1.0837	1.0833	3.5004	5.1507
C5	2.7872	3.0351	1.3349	4.0870		2.9265	2.1106	4.7383	4.6028	1.0828	1.0830
H6	2.4320	1.0858	2.8913	2.1181	2.9265		3.8337	2.4574	3.0893	2.5035	3.8763
H7	2.3892	3.6943	1.0849	4.8578	2.1106	3.8337		5.7519	5.1409	3.0869	2.4382
H8	3.7316	2.1028	4.7408	1.0837	4.7383	2.4574	5.7519		1.8521	3.9872	5.7505
H9	2.9300	2.1175	4.2552	1.0833	4.6028	3.0893	5.1409	1.8521		4.1081	5.6676
H10	3.0300	2.6588	2.1233	3.5004	1.0828	2.5035	3.0869	3.9872	4.1081		1.8504
H11	3.7666	4.0988	2.0987	5.1507	1.0830	3.8763	2.4382	5.7505	5.6676	1.8504

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C2	C4	123.105		S1	C2	H6	114.855
S1	C3	C5	127.366		S1	C3	H7	111.548
C2	S1	C3	101.410		C2	C4	H8	120.532
C2	C4	H9	122.009		C3	C5	H10	122.519
C3	C5	H11	120.095		C4	C2	H6	121.853
C5	C3	H7	121.084		H8	C4	H9	117.455
H10	C5	H11	117.384

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability