CCCBDB calculation results Page

using model chemistry: wB97X-D/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 wB97X-D/6-31G**

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/6-31G**

	hartrees
Energy at 0K	-554.102795
Energy at 298.15K	-554.108316
HF Energy	-554.102795
Nuclear repulsion energy	201.988443

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 wB97X-D/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3285	3285	5.93
2	A	3281	3281	7.26
3	A	3218	3218	4.95
4	A	3207	3207	5.93
5	A	3187	3187	1.72
6	A	3186	3186	1.79
7	A	1710	1710	35.39
8	A	1702	1702	25.59
9	A	1444	1444	4.34
10	A	1438	1438	4.65
11	A	1326	1326	2.88
12	A	1313	1313	8.59
13	A	1078	1078	11.36
14	A	1051	1051	7.73
15	A	1022	1022	26.80
16	A	1004	1004	30.63
17	A	956	956	36.55
18	A	917	917	41.78
19	A	761	761	11.55
20	A	714	714	4.16
21	A	639	639	14.62
22	A	612	612	11.91
23	A	472	472	0.52
24	A	377	377	0.68
25	A	236	236	1.32
26	A	146	146	4.48
27	A	84	84	1.65

Unscaled Zero Point Vibrational Energy (zpe) 19182.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19182.0 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 wB97X-D/6-31G**

A	B	C
0.26016	0.09290	0.07123

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

Geometric Data calculated at wB97X-D/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.017	-0.977	0.003
C2	1.083	0.383	0.363
C3	-1.567	-0.200	-0.021
C4	2.269	0.547	-0.215
C5	-1.830	1.101	-0.131
H6	0.734	1.043	1.154
H7	-2.369	-0.927	0.074
H8	2.936	1.337	0.113
H9	2.615	-0.103	-1.012
H10	-1.052	1.846	-0.255
H11	-2.857	1.450	-0.106

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7654	1.7644	2.7287	2.7833	2.4338	2.3868	3.7276	2.9233	3.0299	3.7629
C2	1.7654		2.7401	1.3300	3.0406	1.0879	3.7029	2.0998	2.1154	2.6607	4.1082
C3	1.7644	2.7401		3.9131	1.3313	2.8676	1.0866	4.7604	4.2989	2.1227	2.0956
C4	2.7287	1.3300	3.9131		4.1376	2.1159	4.8751	1.0851	1.0853	3.5663	5.2060
C5	2.7833	3.0406	1.3313	4.1376		2.8696	2.1080	4.7788	4.6888	1.0850	1.0845
H6	2.4338	1.0879	2.8676	2.1159	2.8696		3.8313	2.4533	3.0894	2.4130	3.8275
H7	2.3868	3.7029	1.0866	4.8751	2.1080	3.8313		5.7682	5.1665	3.0876	2.4333
H8	3.7276	2.0998	4.7604	1.0851	4.7788	2.4533	5.7682		1.8562	4.0373	5.7983
H9	2.9233	2.1154	4.2989	1.0853	4.6888	3.0894	5.1665	1.8562		4.2211	5.7596
H10	3.0299	2.6607	2.1227	3.5663	1.0850	2.4130	3.0876	4.0373	4.2211		1.8540
H11	3.7629	4.1082	2.0956	5.2060	1.0845	3.8275	2.4333	5.7983	5.7596	1.8540

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	123.039	S1	C2	H6	114.997
S1	C3	C5	127.523	S1	C3	H7	111.461
C2	S1	C3	101.842	C2	C4	H8	120.454
C2	C4	H9	121.967	C3	C5	H10	122.596
C3	C5	H11	119.983	C4	C2	H6	121.798
C5	C3	H7	121.016	H8	C4	H9	117.571
H10	C5	H11	117.419

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G** Charges (e)

Number	Element	Mulliken
1	S	0.186
2	C	-0.253
3	C	-0.257
4	C	-0.266
5	C	-0.280
6	H	0.157
7	H	0.160
8	H	0.139
9	H	0.145
10	H	0.133
11	H	0.136

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.072	1.131	0.208	1.152
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.066	1.651	-0.734
y	1.651	-36.925	1.174
z	-0.734	1.174	-39.847

Traceless
	x	y	z
x	6.320	1.651	-0.734
y	1.651	-0.969	1.174
z	-0.734	1.174	-5.351

Polar
3z²-r²	-10.702
x²-y²	4.860
xy	1.651
xz	-0.734
yz	1.174

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.378	0.051	-0.817
y	0.051	8.917	0.245
z	-0.817	0.245	4.922

<r²> (average value of r²) Å²

<r²>	164.654
(<r²>)^1/2	12.832

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

using model chemistry: wB97X-D/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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