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

Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-31G

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULLultrafine/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULLultrafine/6-31G

	hartrees
Energy at 0K	-553.673885
Energy at 298.15K
HF Energy	-553.528290
Nuclear repulsion energy	197.685660

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/6-31G

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	3282	3282	11.49
2	A	3281	3281	9.37
3	A	3240	3240	5.83
4	A	3226	3226	6.11
5	A	3189	3189	1.85
6	A	3186	3186	2.60
7	A	1675	1675	27.23
8	A	1667	1667	25.09
9	A	1473	1473	4.16
10	A	1468	1468	8.81
11	A	1340	1340	4.06
12	A	1331	1331	20.07
13	A	1089	1089	12.82
14	A	1069	1069	9.40
15	A	1023	1023	26.30
16	A	1011	1011	54.87
17	A	981	981	30.99
18	A	954	954	44.23
19	A	694	694	14.64
20	A	653	653	0.93
21	A	633	633	19.89
22	A	613	613	13.64
23	A	448	448	0.52
24	A	371	371	0.73
25	A	206	206	1.05
26	A	131	131	3.39
27	A	77	77	1.72

Unscaled Zero Point Vibrational Energy (zpe) 19154.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19154.6 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/6-31G

A	B	C
0.23857	0.09055	0.06869

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.005	-1.028	-0.011
C2	1.128	0.365	0.407
C3	-1.618	-0.167	-0.017
C4	2.285	0.582	-0.231
C5	-1.822	1.153	-0.130
H6	0.801	0.957	1.256
H7	-2.432	-0.875	0.090
H8	2.963	1.361	0.103
H9	2.593	-0.009	-1.087
H10	-1.013	1.863	-0.262
H11	-2.829	1.555	-0.102

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8371	1.8374	2.7995	2.8472	2.4852	2.4439	3.8040	2.9820	3.0750	3.8356
C2	1.8371		2.8283	1.3390	3.0994	1.0854	3.7825	2.1104	2.1254	2.6962	4.1630
C3	1.8374	2.8283		3.9795	1.3397	2.9548	1.0843	4.8305	4.3472	2.1319	2.1065
C4	2.7995	1.3390	3.9795		4.1471	2.1342	4.9469	1.0857	1.0846	3.5375	5.2073
C5	2.8472	3.0994	1.3397	4.1471		2.9727	2.1288	4.7949	4.6638	1.0846	1.0852
H6	2.4852	1.0854	2.9548	2.1342	2.9727		3.8939	2.4842	3.1038	2.5322	3.9216
H7	2.4439	3.7825	1.0843	4.9469	2.1288	3.8939		5.8400	5.2327	3.1038	2.4694
H8	3.8040	2.1104	4.8305	1.0857	4.7949	2.4842	5.8400		1.8518	4.0236	5.7991
H9	2.9820	2.1254	4.3472	1.0846	4.6638	3.1038	5.2327	1.8518		4.1452	5.7281
H10	3.0750	2.6962	2.1319	3.5375	1.0846	2.5322	3.1038	4.0236	4.1452		1.8495
H11	3.8356	4.1630	2.1065	5.2073	1.0852	3.9216	2.4694	5.7991	5.7281	1.8495

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C2	C4	122.859		S1	C2	H6	114.009
S1	C3	C5	126.607		S1	C3	H7	110.884
C2	S1	C3	100.655		C2	C4	H8	120.653
C2	C4	H9	122.209		C3	C5	H10	122.790
C3	C5	H11	120.258		C4	C2	H6	123.020
C5	C3	H7	122.509		H8	C4	H9	117.136
H10	C5	H11	116.950

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability