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

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A
1	2	yes	C1	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at MP3/6-31+G**

	hartrees
Energy at 0K	-553.139249
Energy at 298.15K
HF Energy	-552.428850
Nuclear repulsion energy	198.802937

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 MP3/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP3/6-31+G**

A	B	C
0.50393	0.06856	0.06303

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

Geometric Data calculated at MP3/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.634
C2	0.004	1.360	-0.494
C3	-0.004	-1.360	-0.494
C4	0.000	2.639	-0.109
C5	0.000	-2.639	-0.109
H6	0.015	1.088	-1.542
H7	-0.015	-1.088	-1.542
H8	-0.040	3.429	-0.843
H9	-0.001	2.935	0.931
H10	0.040	-3.429	-0.843
H11	0.001	-2.935	0.931

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7668	1.7668	2.7417	2.7417	2.4325	2.4325	3.7335	2.9504	3.7335	2.9504
C2	1.7668		2.7194	1.3363	4.0174	1.0822	2.6622	2.0987	2.1244	4.8012	4.5252
C3	1.7668	2.7194		4.0174	1.3363	2.6622	1.0822	4.8012	4.5252	2.0987	2.1244
C4	2.7417	1.3363	4.0174		5.2784	2.1120	3.9929	1.0790	1.0806	6.1123	5.6706
C5	2.7417	4.0174	1.3363	5.2784		3.9929	2.1120	6.1123	5.6706	1.0790	1.0806
H6	2.4325	1.0822	2.6622	2.1120	3.9929		2.1756	2.4436	3.0864	4.5702	4.7220
H7	2.4325	2.6622	1.0822	3.9929	2.1120	2.1756		4.5702	4.7220	2.4436	3.0864
H8	3.7335	2.0987	4.8012	1.0790	6.1123	2.4436	4.5702		1.8413	6.8579	6.6068
H9	2.9504	2.1244	4.5252	1.0806	5.6706	3.0864	4.7220	1.8413		6.6068	5.8708
H10	3.7335	4.8012	2.0987	6.1123	1.0790	4.5702	2.4436	6.8579	6.6068		1.8413
H11	2.9504	4.5252	2.1244	5.6706	1.0806	4.7220	3.0864	6.6068	5.8708	1.8413

picture of Divinyl sulfide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C2	C4	123.546		S1	C2	H6	115.130
S1	C3	C5	123.546		S1	C3	H7	115.130
C2	S1	C3	100.629		C2	C4	H8	120.291
C2	C4	H9	122.679		C3	C5	H10	120.291
C3	C5	H11	122.679		C4	C2	H6	121.323
C5	C3	H7	121.323		H8	C4	H9	116.992
H10	C5	H11	116.992

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP3/6-31+G**

	hartrees
Energy at 0K	-553.152777
Energy at 298.15K	-553.158304
HF Energy	-552.435580
Nuclear repulsion energy	202.018546

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 MP3/6-31+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	3116	8.19
2	A	3345	3112	6.39
3	A	3282	3054	5.91
4	A	3268	3041	6.41
5	A	3254	3028	1.23
6	A	3246	3021	2.17
7	A	1711	1592	29.58
8	A	1700	1582	28.26
9	A	1474	1372	5.46
10	A	1469	1367	6.79
11	A	1349	1255	1.99
12	A	1342	1249	8.76
13	A	1095	1019	7.47
14	A	1070	995	11.58
15	A	1017	946	24.54
16	A	1008	938	41.26
17	A	934	869	34.24
18	A	897	834	43.97
19	A	771	717	9.17
20	A	719	669	4.17
21	A	643	598	17.85
22	A	608	566	15.88
23	A	468	435	0.37
24	A	379	353	0.58
25	A	230	214	1.19
26	A	136	127	2.95
27	A	95	88	1.42

Unscaled Zero Point Vibrational Energy (zpe) 19427.2 cm^-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 18077.0 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 MP3/6-31+G**

A	B	C
0.25036	0.09475	0.07196

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

Geometric Data calculated at MP3/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.011	-0.996	0.002
C2	1.079	0.355	0.393
C3	-1.557	-0.186	-0.035
C4	2.240	0.569	-0.235
C5	-1.797	1.128	-0.122
H6	0.775	0.959	1.238
H7	-2.375	-0.891	0.023
H8	2.912	1.344	0.105
H9	2.546	-0.023	-1.085
H10	-1.008	1.861	-0.203
H11	-2.814	1.490	-0.116

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7666	1.7651	2.7343	2.7922	2.4363	2.3882	3.7288	2.9250	3.0399	3.7650
C2	1.7666		2.7252	1.3371	3.0225	1.0825	3.6909	2.1024	2.1164	2.6417	4.0874
C3	1.7651	2.7252		3.8767	1.3388	2.8935	1.0815	4.7260	4.2383	2.1257	2.0967
C4	2.7343	1.3371	3.8767		4.0773	2.1141	4.8476	1.0804	1.0803	3.4956	5.1389
C5	2.7922	3.0225	1.3388	4.0773		2.9147	2.1055	4.7199	4.5950	1.0796	1.0796
H6	2.4363	1.0825	2.8935	2.1141	2.9147		3.8503	2.4496	3.0821	2.4640	3.8733
H7	2.3882	3.6909	1.0815	4.8476	2.1055	3.8503		5.7409	5.1183	3.0809	2.4254
H8	3.7288	2.1024	4.7260	1.0804	4.7199	2.4496	5.7409		1.8488	3.9665	5.7329
H9	2.9250	2.1164	4.2383	1.0803	4.5950	3.0821	5.1183	1.8488		4.1178	5.6531
H10	3.0399	2.6417	2.1257	3.4956	1.0796	2.4640	3.0809	3.9665	4.1178		1.8459
H11	3.7650	4.0874	2.0967	5.1389	1.0796	3.8733	2.4254	5.7329	5.6531	1.8459

picture of Divinyl sulfide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	C2	C4	122.925		S1	C2	H6	115.442
S1	C3	C5	127.667		S1	C3	H7	111.806
C2	S1	C3	101.002		C2	C4	H8	120.469
C2	C4	H9	121.851		C3	C5	H10	122.672
C3	C5	H11	119.834		C4	C2	H6	121.437
C5	C3	H7	120.527		H8	C4	H9	117.677
H10	C5	H11	117.493

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability