CCCBDB calculation results Page

using model chemistry: MP3=FULL/6-31G(2df,p)

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 MP3=FULL/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at MP3=FULL/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP3=FULL/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP3=FULL/6-31G(2df,p)

	hartrees
Energy at 0K	-553.324592
Energy at 298.15K	-553.330173
HF Energy	-552.445157
Nuclear repulsion energy	203.280809

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=FULL/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3333	3333	3.47
2	A	3328	3328	2.36
3	A	3267	3267	3.52
4	A	3255	3255	3.93
5	A	3239	3239	0.38
6	A	3231	3231	0.23
7	A	1703	1703	21.61
8	A	1692	1692	20.00
9	A	1458	1458	4.30
10	A	1455	1455	4.56
11	A	1332	1332	3.25
12	A	1321	1321	10.85
13	A	1085	1085	4.43
14	A	1057	1057	14.55
15	A	1036	1036	20.53
16	A	1020	1020	22.67
17	A	971	971	27.03
18	A	932	932	31.78
19	A	775	775	7.93
20	A	725	725	3.68
21	A	653	653	14.03
22	A	624	624	9.89
23	A	465	465	0.32
24	A	376	376	0.49
25	A	240	240	1.30
26	A	152	152	3.84
27	A	84	84	1.42

Unscaled Zero Point Vibrational Energy (zpe) 19403.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19403.5 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=FULL/6-31G(2df,p)

A	B	C
0.25254	0.09644	0.07309

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

Geometric Data calculated at MP3=FULL/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.006	-0.991	0.002
C2	1.070	0.351	0.393
C3	-1.550	-0.183	-0.037
C4	2.222	0.562	-0.234
C5	-1.770	1.126	-0.121
H6	0.759	0.956	1.234
H7	-2.372	-0.883	0.021
H8	2.898	1.336	0.100
H9	2.528	-0.036	-1.079
H10	-0.968	1.843	-0.208
H11	-2.779	1.510	-0.114

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7563	1.7548	2.7164	2.7671	2.4236	2.3806	3.7133	2.9058	3.0046	3.7455
C2	1.7563		2.7082	1.3284	2.9887	1.0818	3.6747	2.0973	2.1078	2.5965	4.0517
C3	1.7548	2.7082		3.8503	1.3297	2.8707	1.0809	4.7024	4.2123	2.1144	2.0927
C4	2.7164	1.3284	3.8503		4.0338	2.1094	4.8224	1.0803	1.0799	3.4379	5.0918
C5	2.7671	2.9887	1.3297	4.0338		2.8741	2.1019	4.6783	4.5548	1.0793	1.0793
H6	2.4236	1.0818	2.8707	2.1094	2.8741		3.8275	2.4507	3.0764	2.4184	3.8264
H7	2.3806	3.6747	1.0809	4.8224	2.1019	3.8275		5.7183	5.0930	3.0744	2.4307
H8	3.7133	2.0973	4.7024	1.0803	4.6783	2.4507	5.7183		1.8464	3.9114	5.6840
H9	2.9058	2.1078	4.2123	1.0799	4.5548	3.0764	5.0930	1.8464		4.0634	5.6114
H10	3.0046	2.5965	2.1144	3.4379	1.0793	2.4184	3.0744	3.9114	4.0634		1.8439
H11	3.7455	4.0517	2.0927	5.0918	1.0793	3.8264	2.4307	5.6840	5.6114	1.8439

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	122.824	S1	C2	H6	115.220
S1	C3	C5	127.006	S1	C3	H7	111.976
C2	S1	C3	100.942	C2	C4	H8	120.733
C2	C4	H9	121.803	C3	C5	H10	122.389
C3	C5	H11	120.259	C4	C2	H6	121.801
C5	C3	H7	121.018	H8	C4	H9	117.457
H10	C5	H11	117.349