CCCBDB calculation results Page

using model chemistry: QCISD/6-31G

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 QCISD/6-31G

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at QCISD/6-31G

	hartrees
Energy at 0K	-552.790094
Energy at 298.15K	-552.795370
HF Energy	-552.318860
Nuclear repulsion energy	196.210933

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 QCISD/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3218	3101	17.11
2	A	3217	3100	11.78
3	A	3184	3068	6.93
4	A	3174	3059	6.81
5	A	3131	3017	3.56
6	A	3126	3012	4.82
7	A	1660	1600	16.30
8	A	1655	1595	13.12
9	A	1463	1410	4.61
10	A	1459	1406	7.03
11	A	1330	1281	3.82
12	A	1322	1274	21.62
13	A	1082	1042	10.08
14	A	1064	1025	6.24
15	A	1001	965	29.05
16	A	992	956	53.61
17	A	961	926	18.37
18	A	937	903	31.40
19	A	684	659	9.40
20	A	644	620	1.19
21	A	621	599	15.90
22	A	597	576	12.41
23	A	434	419	0.28
24	A	369	356	0.55
25	A	203	195	0.89
26	A	113	109	2.48
27	A	72	70	1.38

Unscaled Zero Point Vibrational Energy (zpe) 18856.8 cm^-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 18170.4 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 QCISD/6-31G

A	B	C
0.22389	0.09157	0.06860

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

Geometric Data calculated at QCISD/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.007	-1.060	-0.024
C2	1.146	0.315	0.452
C3	-1.620	-0.140	-0.023
C4	2.255	0.620	-0.254
C5	-1.786	1.196	-0.117
H6	0.878	0.820	1.383
H7	-2.462	-0.829	0.066
H8	2.953	1.385	0.098
H9	2.505	0.114	-1.189
H10	-0.949	1.890	-0.225
H11	-2.787	1.634	-0.093

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8567	1.8568	2.8270	2.8746	2.5098	2.4674	3.8410	3.0076	3.1038	3.8715
C2	1.8567		2.8430	1.3495	3.1138	1.0923	3.8046	2.1295	2.1402	2.7077	4.1838
C3	1.8568	2.8430		3.9553	1.3498	3.0232	1.0915	4.8216	4.2937	2.1478	2.1244
C4	2.8270	1.3495	3.9553		4.0838	2.1479	4.9447	1.0935	1.0923	3.4472	5.1452
C5	2.8746	3.1138	1.3498	4.0838		3.0804	2.1427	4.7469	4.5525	1.0922	1.0928
H6	2.5098	1.0923	3.0232	2.1479	3.0804		3.9511	2.5047	3.1238	2.6592	4.0341
H7	2.4674	3.8046	1.0915	4.9447	2.1427	3.9511		5.8498	5.2088	3.1251	2.4890
H8	3.8410	2.1295	4.8216	1.0935	4.7469	2.5047	5.8498		1.8631	3.9478	5.7479
H9	3.0076	2.1402	4.2937	1.0923	4.5525	3.1238	5.2088	1.8631		4.0016	5.6131
H10	3.1038	2.7077	2.1478	3.4472	1.0922	2.6592	3.1251	3.9478	4.0016		1.8598
H11	3.8715	4.1838	2.1244	5.1452	1.0928	4.0341	2.4890	5.7479	5.6131	1.8598

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	122.924	S1	C2	H6	114.142
S1	C3	C5	126.672	S1	C3	H7	110.949
C2	S1	C3	99.922	C2	C4	H8	120.955
C2	C4	H9	122.094	C3	C5	H10	122.820
C3	C5	H11	120.495	C4	C2	H6	122.855
C5	C3	H7	122.379	H8	C4	H9	116.948
H10	C5	H11	116.685