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	-553.939728
Energy at 298.15K
HF Energy	-553.659639
Nuclear repulsion energy	201.910677

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	9.88
2	A	3259	3259	7.88
3	A	3195	3195	7.03
4	A	3183	3183	8.73
5	A	3170	3170	2.02
6	A	3165	3165	3.68
7	A	1660	1660	32.43
8	A	1650	1650	29.30
9	A	1440	1440	4.77
10	A	1436	1436	7.74
11	A	1324	1324	2.01
12	A	1316	1316	9.38
13	A	1076	1076	9.45
14	A	1052	1052	13.17
15	A	1005	1005	31.29
16	A	990	990	39.32
17	A	925	925	36.43
18	A	883	883	43.58
19	A	744	744	11.31
20	A	695	695	5.03
21	A	636	636	19.01
22	A	606	606	16.44
23	A	462	462	0.46
24	A	374	374	0.42
25	A	225	225	1.32
26	A	148	148	4.69
27	A	92	92	1.74

Unscaled Zero Point Vibrational Energy (zpe) 18984.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18984.6 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
0.25244	0.09410	0.07179

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	0.010	-0.991	-0.007
C2	1.087	0.351	0.395
C3	-1.563	-0.185	-0.021
C4	2.246	0.567	-0.228
C5	-1.803	1.123	-0.129
H6	0.775	0.947	1.248
H7	-2.376	-0.897	0.079
H8	2.926	1.334	0.123
H9	2.553	-0.017	-1.087
H10	-1.012	1.851	-0.258
H11	-2.820	1.494	-0.098

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7671	1.7672	2.7340	2.7873	2.4323	2.3892	3.7315	2.9294	3.0303	3.7666
C2	1.7671		2.7357	1.3337	3.0363	1.0858	3.6946	2.1028	2.1174	2.6607	4.1000
C3	1.7672	2.7357		3.8884	1.3349	2.8921	1.0849	4.7415	4.2551	2.1234	2.0987
C4	2.7340	1.3337	3.8884		4.0882	2.1182	4.8581	1.0837	1.0832	3.5021	5.1519
C5	2.7873	3.0363	1.3349	4.0882		2.9283	2.1105	4.7400	4.6032	1.0827	1.0830
H6	2.4323	1.0858	2.8921	2.1182	2.9283		3.8342	2.4576	3.0892	2.5061	3.8781
H7	2.3892	3.6946	1.0849	4.8581	2.1105	3.8342		5.7524	5.1406	3.0869	2.4380
H8	3.7315	2.1028	4.7415	1.0837	4.7400	2.4576	5.7524		1.8521	3.9896	5.7524
H9	2.9294	2.1174	4.2551	1.0832	4.6032	3.0892	5.1406	1.8521		4.1090	5.6681
H10	3.0303	2.6607	2.1234	3.5021	1.0827	2.5061	3.0869	3.9896	4.1090		1.8503
H11	3.7666	4.1000	2.0987	5.1519	1.0830	3.8781	2.4380	5.7524	5.6681	1.8503

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C2	C4	123.085		S1	C2	H6	114.872
S1	C3	C5	127.377		S1	C3	H7	111.547
C2	S1	C3	101.438		C2	C4	H8	120.539
C2	C4	H9	121.994		C3	C5	H10	122.527
C3	C5	H11	120.092		C4	C2	H6	121.856
C5	C3	H7	121.075		H8	C4	H9	117.462
H10	C5	H11	117.379

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability