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

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-552.979486
Energy at 298.15K	-552.984933
HF Energy	-552.418726
Nuclear repulsion energy	199.451728

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 CID/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	3368	3111	8.28
2	A	3307	3054	6.18
3	A	3278	3028	0.46
4	A	1781	1645	5.03
5	A	1506	1391	7.13
6	A	1381	1276	2.08
7	A	1120	1035	0.17
8	A	1062	981	14.16
9	A	1008	931	23.50
10	A	790	730	2.15
11	A	667	616	14.12
12	A	393	363	0.30
13	A	214	198	0.01
14	A	81	75	0.19
15	A	3368	3111	6.99
16	A	3303	3051	11.93
17	A	3277	3027	3.01
18	A	1766	1631	39.63
19	A	1500	1386	3.58
20	A	1371	1266	19.19
21	A	1104	1020	5.25
22	A	1053	973	64.52
23	A	1008	931	41.52
24	A	778	718	7.16
25	A	643	594	14.42
26	A	423	391	0.90
27	A	71	65	3.40

Unscaled Zero Point Vibrational Energy (zpe) 19811.2 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 18299.6 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 CID/6-31G*

A	B	C
0.49687	0.06923	0.06374

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

Geometric Data calculated at CID/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.713
C2	0.000	1.354	-0.423
C3	0.000	-1.354	-0.423
C4	0.754	2.432	-0.259
C5	-0.754	-2.432	-0.259
H6	-0.711	1.285	-1.235
H7	0.711	-1.285	-1.235
H8	0.666	3.275	-0.928
H9	1.468	2.513	0.547
H10	-0.666	-3.275	-0.928
H11	-1.468	-2.513	0.547

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7677	1.7677	2.7249	2.7249	2.4394	2.4394	3.7232	2.9152	3.7232	2.9152
C2	1.7677		2.7085	1.3251	3.8637	1.0816	2.8510	2.0946	2.1072	4.7039	4.2489
C3	1.7677	2.7085		3.8637	1.3251	2.8510	1.0816	4.7039	4.2489	2.0946	2.1072
C4	2.7249	1.3251	3.8637		5.0916	2.1012	3.8426	1.0803	1.0803	5.9185	5.4806
C5	2.7249	3.8637	1.3251	5.0916		3.8426	2.1012	5.9185	5.4806	1.0803	1.0803
H6	2.4394	1.0816	2.8510	2.1012	3.8426		2.9367	2.4397	3.0718	4.5699	4.2627
H7	2.4394	2.8510	1.0816	3.8426	2.1012	2.9367		4.5699	4.2627	2.4397	3.0718
H8	3.7232	2.0946	4.7039	1.0803	5.9185	2.4397	4.5699		1.8443	6.6837	6.3428
H9	2.9152	2.1072	4.2489	1.0803	5.4806	3.0718	4.2627	1.8443		6.3428	5.8210
H10	3.7232	4.7039	2.0946	5.9185	1.0803	4.5699	2.4397	6.6837	6.3428		1.8443
H11	2.9152	4.2489	2.1072	5.4806	1.0803	4.2627	3.0718	6.3428	5.8210	1.8443

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C2	C4	122.901		S1	C2	H6	115.661
S1	C3	C5	122.901		S1	C3	H7	115.661
C2	S1	C3	100.010		C2	C4	H8	120.768
C2	C4	H9	122.007		C3	C5	H10	120.768
C3	C5	H11	122.007		C4	C2	H6	121.300
C5	C3	H7	121.300		H8	C4	H9	117.221
H10	C5	H11	117.221

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-552.980185
Energy at 298.15K	-552.985827
HF Energy	-552.418641
Nuclear repulsion energy	202.670395

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 CID/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	3374	3116	8.59
2	A	3370	3113	6.20
3	A	3311	3058	6.28
4	A	3303	3051	7.06
5	A	3284	3034	1.21
6	A	3278	3028	1.98
7	A	1776	1640	21.09
8	A	1768	1633	19.08
9	A	1510	1395	4.22
10	A	1505	1390	4.66
11	A	1383	1277	2.90
12	A	1374	1269	11.11
13	A	1125	1039	7.64
14	A	1098	1015	14.37
15	A	1066	985	22.94
16	A	1054	974	33.38
17	A	1013	936	32.44
18	A	975	901	41.96
19	A	793	733	7.47
20	A	740	683	2.55
21	A	671	620	16.84
22	A	642	593	11.57
23	A	479	442	0.46
24	A	390	360	0.52
25	A	234	216	1.43
26	A	140	129	3.95
27	A	91	84	1.65

Unscaled Zero Point Vibrational Energy (zpe) 19872.6 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 18356.3 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 CID/6-31G*

A	B	C
0.25299	0.09505	0.07243

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

Geometric Data calculated at CID/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.009	-0.990	-0.005
C2	1.087	0.345	0.399
C3	-1.556	-0.181	-0.027
C4	2.230	0.568	-0.234
C5	-1.793	1.121	-0.124
H6	0.790	0.935	1.256
H7	-2.373	-0.885	0.052
H8	2.908	1.337	0.107
H9	2.529	-0.009	-1.096
H10	-1.006	1.852	-0.228
H11	-2.807	1.490	-0.106

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7629	1.7624	2.7223	2.7777	2.4301	2.3850	3.7191	2.9162	3.0256	3.7540
C2	1.7629		2.7288	1.3251	3.0281	1.0819	3.6886	2.0943	2.1074	2.6539	4.0905
C3	1.7624	2.7288		3.8650	1.3261	2.8978	1.0813	4.7174	4.2266	2.1151	2.0887
C4	2.7223	1.3251	3.8650		4.0619	2.1041	4.8351	1.0804	1.0800	3.4809	5.1224
C5	2.7777	3.0281	1.3261	4.0619		2.9345	2.0953	4.7118	4.5718	1.0793	1.0797
H6	2.4301	1.0819	2.8978	2.1041	2.9345		3.8429	2.4434	3.0739	2.5039	3.8866
H7	2.3850	3.6886	1.0813	4.8351	2.0953	3.8429		5.7299	5.1105	3.0720	2.4198
H8	3.7191	2.0943	4.7174	1.0804	4.7118	2.4434	5.7299		1.8443	3.9620	5.7216
H9	2.9162	2.1074	4.2266	1.0800	4.5718	3.0739	5.1105	1.8443		4.0879	5.6307
H10	3.0256	2.6539	2.1151	3.4809	1.0793	2.5039	3.0720	3.9620	4.0879		1.8415
H11	3.7540	4.0905	2.0887	5.1224	1.0797	3.8866	2.4198	5.7216	5.6307	1.8415

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C2	C4	123.037		S1	C2	H6	115.247
S1	C3	C5	127.584		S1	C3	H7	111.759
C2	S1	C3	101.438		C2	C4	H8	120.720
C2	C4	H9	122.051		C3	C5	H10	122.794
C3	C5	H11	120.147		C4	C2	H6	121.560
C5	C3	H7	120.658		H8	C4	H9	117.226
H10	C5	H11	117.058

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability