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

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-553.140986
Energy at 298.15K	-553.146329
HF Energy	-552.435400
Nuclear repulsion energy	199.158782

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=FULL/6-31+G**

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	3344	3141	5.20
2	A	3256	3058	5.17
3	A	3236	3039	0.90
4	A	1677	1575	5.94
5	A	1459	1370	9.31
6	A	1337	1255	0.70
7	A	1084	1018	0.28
8	A	1012	950	17.41
9	A	917	862	28.14
10	A	765	718	1.15
11	A	643	604	16.96
12	A	384	361	0.32
13	A	216	203	0.00
14	A	85	80	0.28
15	A	3344	3141	4.50
16	A	3253	3055	12.44
17	A	3236	3039	1.48
18	A	1663	1562	60.64
19	A	1450	1362	8.53
20	A	1327	1247	13.37
21	A	1069	1004	6.84
22	A	1004	943	79.96
23	A	917	861	44.63
24	A	757	711	11.31
25	A	616	578	19.13
26	A	410	385	1.07
27	A	72	67	3.13

Unscaled Zero Point Vibrational Energy (zpe) 19264.6 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 18093.3 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 MP2=FULL/6-31+G**

A	B	C
0.49371	0.06921	0.06361

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

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

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.717
C2	0.000	1.342	-0.425
C3	0.000	-1.342	-0.425
C4	0.752	2.440	-0.260
C5	-0.752	-2.440	-0.260
H6	-0.709	1.269	-1.241
H7	0.709	-1.269	-1.241
H8	0.654	3.276	-0.937
H9	1.463	2.523	0.550
H10	-0.654	-3.276	-0.937
H11	-1.463	-2.523	0.550

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7628	1.7628	2.7338	2.7338	2.4394	2.4394	3.7276	2.9213	3.7276	2.9213
C2	1.7628		2.6845	1.3409	3.8597	1.0834	2.8265	2.1042	2.1179	4.6921	4.2465
C3	1.7628	2.6845		3.8597	1.3409	2.8265	1.0834	4.6921	4.2465	2.1042	2.1179
C4	2.7338	1.3409	3.8597		5.1063	2.1137	3.8372	1.0803	1.0806	5.9248	5.4949
C5	2.7338	3.8597	1.3409	5.1063		3.8372	2.1137	5.9248	5.4949	1.0803	1.0806
H6	2.4394	1.0834	2.8265	2.1137	3.8372		2.9078	2.4443	3.0817	4.5558	4.2617
H7	2.4394	2.8265	1.0834	3.8372	2.1137	2.9078		4.5558	4.2617	2.4443	3.0817
H8	3.7276	2.1042	4.6921	1.0803	5.9248	2.4443	4.5558		1.8526	6.6808	6.3498
H9	2.9213	2.1179	4.2465	1.0806	5.4949	3.0817	4.2617	1.8526		6.3498	5.8330
H10	3.7276	4.6921	2.1042	5.9248	1.0803	4.5558	2.4443	6.6808	6.3498		1.8526
H11	2.9213	4.2465	2.1179	5.4949	1.0806	4.2617	3.0817	6.3498	5.8330	1.8526

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C2	C4	122.909		S1	C2	H6	115.922
S1	C3	C5	122.909		S1	C3	H7	115.922
C2	S1	C3	99.181		C2	C4	H8	120.329
C2	C4	H9	121.632		C3	C5	H10	120.329
C3	C5	H11	121.632		C4	C2	H6	120.996
C5	C3	H7	120.996		H8	C4	H9	118.036
H10	C5	H11	118.036

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-553.142286
Energy at 298.15K	-553.147819
HF Energy	-552.435048
Nuclear repulsion energy	202.583447

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=FULL/6-31+G**

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	3349	3145	4.93
2	A	3345	3142	4.13
3	A	3265	3066	5.63
4	A	3251	3053	6.58
5	A	3243	3046	0.62
6	A	3235	3039	1.60
7	A	1673	1571	30.33
8	A	1661	1560	30.27
9	A	1460	1371	5.38
10	A	1456	1367	8.43
11	A	1334	1253	1.93
12	A	1328	1248	7.41
13	A	1087	1021	7.08
14	A	1061	996	14.74
15	A	1012	950	27.05
16	A	1002	941	42.76
17	A	923	867	35.55
18	A	880	827	46.54
19	A	771	724	9.02
20	A	722	678	5.34
21	A	645	606	17.53
22	A	609	572	16.35
23	A	466	438	0.40
24	A	378	355	0.63
25	A	233	219	1.21
26	A	143	135	3.48
27	A	97	91	1.43

Unscaled Zero Point Vibrational Energy (zpe) 19314.6 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 18140.3 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 MP2=FULL/6-31+G**

A	B	C
0.24939	0.09597	0.07263

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.009	-0.997	0.001
C2	1.068	0.348	0.396
C3	-1.548	-0.185	-0.037
C4	2.229	0.571	-0.236
C5	-1.779	1.134	-0.120
H6	0.766	0.946	1.248
H7	-2.374	-0.884	0.019
H8	2.899	1.343	0.111
H9	2.530	-0.015	-1.093
H10	-0.982	1.859	-0.203
H11	-2.795	1.501	-0.114

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7572	1.7561	2.7286	2.7846	2.4300	2.3852	3.7214	2.9187	3.0301	3.7564
C2	1.7572		2.7047	1.3406	2.9980	1.0839	3.6748	2.1040	2.1177	2.6162	4.0628
C3	1.7561	2.7047		3.8572	1.3425	2.8791	1.0828	4.7054	4.2156	2.1275	2.0982
C4	2.7286	1.3406	3.8572		4.0489	2.1173	4.8339	1.0805	1.0803	3.4603	5.1104
C5	2.7846	2.9980	1.3425	4.0489		2.8959	2.1086	4.6887	4.5638	1.0796	1.0798
H6	2.4300	1.0839	2.8791	2.1173	2.8959		3.8366	2.4496	3.0842	2.4489	3.8527
H7	2.3852	3.6748	1.0828	4.8339	2.1086	3.8366		5.7250	5.1025	3.0831	2.4246
H8	3.7214	2.1040	4.7054	1.0805	4.6887	2.4496	5.7250		1.8523	3.9286	5.7007
H9	2.9187	2.1177	4.2156	1.0803	4.5638	3.0842	5.1025	1.8523		4.0788	5.6215
H10	3.0301	2.6162	2.1275	3.4603	1.0796	2.4489	3.0831	3.9286	4.0788		1.8494
H11	3.7564	4.0628	2.0982	5.1104	1.0798	3.8527	2.4246	5.7007	5.6215	1.8494

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C2	C4	122.920		S1	C2	H6	115.542
S1	C3	C5	127.461		S1	C3	H7	112.134
C2	S1	C3	100.680		C2	C4	H8	120.313
C2	C4	H9	121.664		C3	C5	H10	122.520
C3	C5	H11	119.645		C4	C2	H6	121.332
C5	C3	H7	120.405		H8	C4	H9	118.020
H10	C5	H11	117.833

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability