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

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-550.194688
Energy at 298.15K
HF Energy	-549.715360
Nuclear repulsion energy	197.864217

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 MP2/3-21G*

Rotational Constants (cm^-1) from geometry optimized at MP2/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.730
C2	0.000	1.354	-0.422
C3	0.000	-1.354	-0.422
C4	0.791	2.430	-0.276
C5	-0.791	-2.430	-0.276
H6	-0.731	1.291	-1.223
H7	0.731	-1.291	-1.223
H8	0.714	3.276	-0.952
H9	1.527	2.495	0.520
H10	-0.714	-3.276	-0.952
H11	-1.527	-2.495	0.520

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7783	1.7783	2.7464	2.7464	2.4535	2.4535	3.7514	2.9330	3.7514	2.9330
C2	1.7783		2.7089	1.3430	3.8687	1.0869	2.8595	2.1175	2.1260	4.7152	4.2473
C3	1.7783	2.7089		3.8687	1.3430	2.8595	1.0869	4.7152	4.2473	2.1175	2.1260
C4	2.7464	1.3430	3.8687		5.1106	2.1243	3.8399	1.0857	1.0858	5.9396	5.5013
C5	2.7464	3.8687	1.3430	5.1106		3.8399	2.1243	5.9396	5.5013	1.0857	1.0858
H6	2.4535	1.0869	2.8595	2.1243	3.8399		2.9678	2.4707	3.0966	4.5753	4.2438
H7	2.4535	2.8595	1.0869	3.8399	2.1243	2.9678		4.5753	4.2438	2.4707	3.0966
H8	3.7514	2.1175	4.7152	1.0857	5.9396	2.4707	4.5753		1.8535	6.7061	6.3639
H9	2.9330	2.1260	4.2473	1.0858	5.5013	3.0966	4.2438	1.8535		6.3639	5.8509
H10	3.7514	4.7152	2.1175	5.9396	1.0857	4.5753	2.4707	6.7061	6.3639		1.8535
H11	2.9330	4.2473	2.1260	5.5013	1.0858	4.2438	3.0966	6.3639	5.8509	1.8535

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C2	C4	122.650		S1	C2	H6	115.686
S1	C3	C5	122.650		S1	C3	H7	115.686
C2	S1	C3	99.221		C2	C4	H8	120.986
C2	C4	H9	121.812		C3	C5	H10	120.986
C3	C5	H11	121.812		C4	C2	H6	121.546
C5	C3	H7	121.546		H8	C4	H9	117.200
H10	C5	H11	117.200

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-550.197189
Energy at 298.15K	-550.202748
HF Energy	-549.715646
Nuclear repulsion energy	201.614457

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 MP2/3-21G*

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	3276	3116	7.36
2	A	3273	3113	5.66
3	A	3207	3051	5.36
4	A	3197	3041	5.35
5	A	3185	3030	0.86
6	A	3178	3023	1.43
7	A	1651	1571	15.04
8	A	1642	1562	14.93
9	A	1495	1422	3.76
10	A	1493	1420	8.44
11	A	1368	1301	2.27
12	A	1365	1298	7.72
13	A	1125	1070	9.12
14	A	1103	1050	11.07
15	A	1034	984	25.67
16	A	1021	971	46.63
17	A	975	928	33.98
18	A	939	893	43.54
19	A	744	708	7.24
20	A	695	661	1.88
21	A	659	627	18.59
22	A	628	597	13.41
23	A	469	446	0.50
24	A	393	374	0.64
25	A	234	223	1.18
26	A	144	137	3.54
27	A	80	76	1.68

Unscaled Zero Point Vibrational Energy (zpe) 19283.7 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 18344.6 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 MP2/3-21G*

A	B	C
0.24129	0.09635	0.07252

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

Geometric Data calculated at MP2/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.003	-1.013	-0.011
C2	1.083	0.319	0.426
C3	-1.561	-0.168	-0.033
C4	2.217	0.584	-0.243
C5	-1.750	1.160	-0.119
H6	0.802	0.875	1.317
H7	-2.403	-0.852	0.034
H8	2.905	1.348	0.105
H9	2.491	0.042	-1.143
H10	-0.924	1.858	-0.215
H11	-2.752	1.577	-0.104

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7733	1.7724	2.7449	2.7901	2.4447	2.4060	3.7483	2.9354	3.0218	3.7777
C2	1.7733		2.7273	1.3432	3.0047	1.0878	3.6985	2.1175	2.1262	2.6091	4.0703
C3	1.7724	2.7273		3.8579	1.3441	2.9145	1.0871	4.7187	4.2065	2.1312	2.1137
C4	2.7449	1.3432	3.8579		4.0104	2.1270	4.8464	1.0859	1.0855	3.3900	5.0689
C5	2.7901	3.0047	1.3441	4.0104		2.9417	2.1209	4.6642	4.5037	1.0850	1.0853
H6	2.4447	1.0878	2.9145	2.1270	2.9417		3.8602	2.4739	3.0986	2.5084	3.8909
H7	2.4060	3.6985	1.0871	4.8464	2.1209	3.8602		5.7470	5.1127	3.0969	2.4575
H8	3.7483	2.1175	4.7187	1.0859	4.6642	2.4739	5.7470		1.8535	3.8765	5.6653
H9	2.9354	2.1262	4.2065	1.0855	4.5037	3.0986	5.1127	1.8535		3.9778	5.5607
H10	3.0218	2.6091	2.1312	3.3900	1.0850	2.5084	3.0969	3.8765	3.9778		1.8520
H11	3.7777	4.0703	2.1137	5.0689	1.0853	3.8909	2.4575	5.6653	5.5607	1.8520

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C2	C4	122.871		S1	C2	H6	115.300
S1	C3	C5	126.536		S1	C3	H7	112.360
C2	S1	C3	100.565		C2	C4	H8	120.954
C2	C4	H9	121.832		C3	C5	H10	122.283
C3	C5	H11	120.558		C4	C2	H6	121.721
C5	C3	H7	121.103		H8	C4	H9	117.211
H10	C5	H11	117.157

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability