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

Energy calculated at G3

	hartrees
Energy at 0K	-553.890274
Energy at 298.15K	-553.882870
Nuclear repulsion energy	199.540908

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 HF/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	3423	3226	12.62
2	A	3370	3176	8.43
3	A	3337	3144	0.16
4	A	1836	1730	5.33
5	A	1557	1467	7.69
6	A	1430	1347	2.67
7	A	1157	1090	0.12
8	A	1116	1051	14.38
9	A	1089	1026	29.50
10	A	811	764	3.92
11	A	689	649	15.39
12	A	398	375	0.30
13	A	224	211	0.01
14	A	82	77	0.27
15	B	3423	3225	10.99
16	B	3367	3172	15.29
17	B	3337	3144	11.37
18	B	1824	1718	34.28
19	B	1551	1462	4.99
20	B	1420	1338	24.67
21	B	1143	1077	6.00
22	B	1105	1041	50.13
23	B	1088	1026	50.14
24	B	789	743	5.85
25	B	671	632	15.34
26	B	437	412	0.97
27	B	71	67	3.93

Unscaled Zero Point Vibrational Energy (zpe) 20371.9 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 19194.4 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=FULL/6-31G*

A	B	C
0.49875	0.06899	0.06349

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.631
C2	0.002	1.355	-0.494
C3	-0.002	-1.355	-0.494
C4	0.000	2.637	-0.105
C5	0.000	-2.637	-0.105
H6	0.019	1.081	-1.547
H7	-0.019	-1.081	-1.547
H8	-0.040	3.431	-0.842
H9	0.000	2.934	0.939
H10	0.040	-3.431	-0.842
H11	-0.000	-2.934	0.939

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7607	1.7607	2.7374	2.7374	2.4310	2.4310	3.7338	2.9499	3.7338	2.9499
C2	1.7607		2.7097	1.3394	4.0104	1.0880	2.6538	2.1053	2.1323	4.7984	4.5217
C3	1.7607	2.7097		4.0104	1.3394	2.6538	1.0880	4.7984	4.5217	2.1053	2.1323
C4	2.7374	1.3394	4.0104		5.2733	2.1210	3.9874	1.0842	1.0858	6.1121	5.6674
C5	2.7374	4.0104	1.3394	5.2733		3.9874	2.1210	6.1121	5.6674	1.0842	1.0858
H6	2.4310	1.0880	2.6538	2.1210	3.9874		2.1623	2.4537	3.1005	4.5664	4.7221
H7	2.4310	2.6538	1.0880	3.9874	2.1210	2.1623		4.5664	4.7221	2.4537	3.1005
H8	3.7338	2.1053	4.7984	1.0842	6.1121	2.4537	4.5664		1.8500	6.8619	6.6092
H9	2.9499	2.1323	4.5217	1.0858	5.6674	3.1005	4.7221	1.8500		6.6092	5.8675
H10	3.7338	4.7984	2.1053	6.1121	1.0842	4.5664	2.4537	6.8619	6.6092		1.8500
H11	2.9499	4.5217	2.1323	5.6674	1.0858	4.7221	3.1005	6.6092	5.8675	1.8500

More geometry information

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at G3

	hartrees
Energy at 0K	-553.891931
Energy at 298.15K	-553.898053
HF Energy	-552.419028
Nuclear repulsion energy	202.486935

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 HF/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	3428	3230	14.51	70.57	0.62	0.77
2	A	3425	3227	8.98	73.06	0.69	0.81
3	A	3373	3178	8.10	160.64	0.22	0.36
4	A	3369	3174	9.60	92.94	0.36	0.53
5	A	3343	3150	3.70	66.42	0.32	0.48
6	A	3338	3145	5.94	76.96	0.16	0.28
7	A	1833	1727	22.18	24.42	0.53	0.70
8	A	1825	1720	19.24	60.96	0.09	0.17
9	A	1563	1473	5.01	21.06	0.34	0.50
10	A	1556	1466	5.10	35.78	0.45	0.62
11	A	1432	1349	3.19	18.28	0.25	0.39
12	A	1423	1341	15.12	17.06	0.47	0.64
13	A	1163	1096	5.68	6.13	0.75	0.86
14	A	1137	1072	19.37	2.18	0.75	0.85
15	A	1119	1054	21.48	2.84	0.74	0.85
16	A	1107	1043	19.48	1.77	0.62	0.76
17	A	1093	1030	38.72	2.20	0.75	0.86
18	A	1051	990	49.30	2.43	0.75	0.86
19	A	808	761	8.98	1.84	0.53	0.70
20	A	749	706	1.66	6.06	0.20	0.33
21	A	696	656	20.16	5.63	0.75	0.85
22	A	666	628	11.02	11.24	0.69	0.82
23	A	489	461	0.55	7.15	0.74	0.85
24	A	401	378	0.52	4.43	0.25	0.40
25	A	231	218	1.66	5.38	0.69	0.81
26	A	136	128	4.24	7.14	0.75	0.86
27	A	89	84	1.89	11.27	0.72	0.84

Unscaled Zero Point Vibrational Energy (zpe) 20421.0 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 19240.7 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=FULL/6-31G*

A	B	C
0.24905	0.09605	0.07269

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.006	-0.998	-0.009
C2	1.069	0.342	0.401
C3	-1.553	-0.181	-0.023
C4	2.228	0.571	-0.227
C5	-1.770	1.136	-0.129
H6	0.759	0.933	1.260
H7	-2.383	-0.875	0.076
H8	2.904	1.343	0.124
H9	2.533	-0.008	-1.092
H10	-0.966	1.851	-0.258
H11	-2.783	1.523	-0.097

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7592	1.7594	2.7290	2.7790	2.4309	2.3933	3.7283	2.9226	3.0199	3.7604
C2	1.7592		2.7069	1.3381	2.9960	1.0878	3.6749	2.1088	2.1206	2.6176	4.0598
C3	1.7594	2.7069		3.8602	1.3394	2.8693	1.0868	4.7126	4.2274	2.1280	2.1035
C4	2.7290	1.3381	3.8602		4.0395	2.1215	4.8421	1.0849	1.0846	3.4407	5.1021
C5	2.7790	2.9960	1.3394	4.0395		2.8933	2.1126	4.6860	4.5565	1.0840	1.0843
H6	2.4309	1.0878	2.8693	2.1215	2.8933		3.8141	2.4615	3.0930	2.4742	3.8389
H7	2.3933	3.6749	1.0868	4.8421	2.1126	3.8141		5.7340	5.1273	3.0907	2.4382
H8	3.7283	2.1088	4.7126	1.0849	4.6860	2.4615	5.7340		1.8554	3.9215	5.6939
H9	2.9226	2.1206	4.2274	1.0846	4.5565	3.0930	5.1273	1.8554		4.0491	5.6212
H10	3.0199	2.6176	2.1280	3.4407	1.0840	2.4742	3.0907	3.9215	4.0491		1.8533
H11	3.7604	4.0598	2.1035	5.1021	1.0843	3.8389	2.4382	5.6939	5.6212	1.8533

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C2	C4	123.028		S1	C2	H6	115.407
S1	C3	C5	128.112		S1	C3	H7	111.345
C2	S1	C3	102.536		C2	C4	H8	120.650
C2	C4	H9	122.161		C3	C5	H10	122.958
C3	C5	H11	120.057		C4	C2	H6	121.419
C5	C3	H7	120.543		H8	C4	H9	117.186
H10	C5	H11	116.985

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability