CCCBDB calculation results Page

using model chemistry: MP2/aug-cc-pVDZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (C2V)

Jump to S1C2

Vibrational Frequencies calculated at MP2/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at MP2/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/aug-cc-pVDZ

	hartrees
Energy at 0K	-553.159414
Energy at 298.15K	-553.164886
HF Energy	-552.456747
Nuclear repulsion energy	201.129365

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3291	3156	3.77
2	A	3289	3155	2.95
3	A	3213	3081	4.62
4	A	3194	3063	6.00
5	A	3184	3053	0.50
6	A	3177	3047	1.03
7	A	1631	1564	31.46
8	A	1618	1552	32.91
9	A	1414	1356	3.99
10	A	1411	1353	7.74
11	A	1289	1236	2.79
12	A	1276	1224	9.11
13	A	1050	1007	6.30
14	A	1024	982	10.61
15	A	981	940	31.12
16	A	968	928	34.41
17	A	929	891	22.51
18	A	887	851	32.99
19	A	747	716	11.03
20	A	704	675	5.82
21	A	629	603	16.78
22	A	601	576	14.70
23	A	451	432	0.15
24	A	370	355	0.60
25	A	237	227	1.07
26	A	151	145	3.83
27	A	82	79	1.27

Unscaled Zero Point Vibrational Energy (zpe) 18897.9 cm^-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 18123.0 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 MP2/aug-cc-pVDZ

A	B	C
0.24219	0.09578	0.07207

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

Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.002	-1.012	0.000
C2	1.071	0.343	0.409
C3	-1.561	-0.179	-0.040
C4	2.233	0.575	-0.242
C5	-1.762	1.157	-0.121
H6	0.764	0.938	1.277
H7	-2.405	-0.876	0.012
H8	2.913	1.355	0.109
H9	2.524	-0.015	-1.115
H10	-0.934	1.865	-0.203
H11	-2.781	1.550	-0.116

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7737	1.7718	2.7482	2.7982	2.4524	2.4105	3.7535	2.9321	3.0321	3.7847
C2	1.7737		2.7209	1.3518	2.9944	1.0966	3.7046	2.1230	2.1356	2.5899	4.0705
C3	1.7718	2.7209		3.8736	1.3536	2.8968	1.0953	4.7325	4.2274	2.1445	2.1176
C4	2.7482	1.3518	3.8736		4.0385	2.1445	4.8658	1.0933	1.0928	3.4195	5.1093
C5	2.7982	2.9944	1.3536	4.0385		2.8950	2.1367	4.6846	4.5528	1.0924	1.0925
H6	2.4524	1.0966	2.8968	2.1445	2.8950		3.8642	2.4814	3.1191	2.4352	3.8576
H7	2.4105	3.7046	1.0953	4.8658	2.1367	3.8642		5.7677	5.1286	3.1184	2.4589
H8	3.7535	2.1230	4.7325	1.0933	4.6846	2.4814	5.7677		1.8780	3.8929	5.7017
H9	2.9321	2.1356	4.2274	1.0928	4.5528	3.1191	5.1286	1.8780		4.0400	5.6204
H10	3.0321	2.5899	2.1445	3.4195	1.0924	2.4352	3.1184	3.8929	4.0400		1.8758
H11	3.7847	4.0705	2.1176	5.1093	1.0925	3.8576	2.4589	5.7017	5.6204	1.8758

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	122.543	S1	C2	H6	115.352
S1	C3	C5	126.580	S1	C3	H7	112.279
C2	S1	C3	100.248	C2	C4	H8	120.155
C2	C4	H9	121.406	C3	C5	H10	122.143
C3	C5	H11	119.552	C4	C2	H6	121.947
C5	C3	H7	121.140	H8	C4	H9	118.433
H10	C5	H11	118.302