CCCBDB calculation results Page

using model chemistry: MP2/cc-pVQZ

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/cc-pVQZ

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

Geometric Data calculated at MP2/cc-pVQZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/cc-pVQZ

	hartrees
Energy at 0K	-553.408087
Energy at 298.15K	-553.413625
HF Energy	-552.526456
Nuclear repulsion energy	203.472625

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/cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3292	3122	2.31
2	A	3289	3120	1.65
3	A	3212	3046	3.07
4	A	3195	3030	4.58
5	A	3189	3025	0.16
6	A	3181	3017	0.71
7	A	1641	1557	33.93
8	A	1630	1546	28.02
9	A	1427	1353	5.15
10	A	1422	1349	5.98
11	A	1302	1234	2.25
12	A	1289	1223	7.31
13	A	1063	1008	5.76
14	A	1034	981	13.22
15	A	1007	955	23.24
16	A	992	941	28.47
17	A	934	886	30.69
18	A	894	848	37.10
19	A	765	725	11.27
20	A	717	680	5.38
21	A	637	605	15.30
22	A	612	581	13.03
23	A	462	438	0.40
24	A	370	351	0.54
25	A	239	226	0.99
26	A	159	151	3.83
27	A	88	84	1.10

Unscaled Zero Point Vibrational Energy (zpe) 19020.2 cm^-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 18038.7 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/cc-pVQZ

A	B	C
0.25851	0.09575	0.07280

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

Geometric Data calculated at MP2/cc-pVQZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.015	-0.980	0.011
C2	1.056	0.379	0.366
C3	-1.548	-0.200	-0.036
C4	2.241	0.547	-0.223
C5	-1.792	1.110	-0.124
H6	0.714	1.036	1.156
H7	-2.361	-0.912	0.018
H8	2.902	1.337	0.102
H9	2.570	-0.102	-1.020
H10	-1.000	1.839	-0.209
H11	-2.811	1.463	-0.121

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7481	1.7475	2.7100	2.7664	2.4217	2.3770	3.7027	2.8921	3.0041	3.7385
C2	1.7481		2.6975	1.3341	2.9807	1.0832	3.6691	2.0963	2.1083	2.5863	4.0460
C3	1.7475	2.6975		3.8667	1.3356	2.8405	1.0819	4.7099	4.2351	2.1179	2.0905
C4	2.7100	1.3341	3.8667		4.0735	2.1147	4.8340	1.0796	1.0796	3.4893	5.1361
C5	2.7664	2.9807	1.3356	4.0735		2.8152	2.1053	4.7049	4.6152	1.0791	1.0790
H6	2.4217	1.0832	2.8405	2.1147	2.8152		3.8142	2.4467	3.0782	2.3342	3.7744
H7	2.3770	3.6691	1.0819	4.8340	2.1053	3.8142		5.7238	5.1038	3.0769	2.4213
H8	3.7027	2.0963	4.7099	1.0796	4.7049	2.4467	5.7238		1.8548	3.9469	5.7193
H9	2.8921	2.1083	4.2351	1.0796	4.6152	3.0782	5.1038	1.8548		4.1438	5.6762
H10	3.0041	2.5863	2.1179	3.4893	1.0791	2.3342	3.0769	3.9469	4.1438		1.8518
H11	3.7385	4.0460	2.0905	5.1361	1.0790	3.7744	2.4213	5.7193	5.6762	1.8518

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	122.535	S1	C2	H6	115.581
S1	C3	C5	127.092	S1	C3	H7	112.156
C2	S1	C3	101.015	C2	C4	H8	120.208
C2	C4	H9	121.372	C3	C5	H10	122.229
C3	C5	H11	119.567	C4	C2	H6	121.700
C5	C3	H7	120.751	H8	C4	H9	118.415
H10	C5	H11	118.200