CCCBDB calculation results Page

using model chemistry: B3PW91/6-31+G**

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 B3PW91/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-31+G** Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.646
C2	0.000	1.362	-0.474
C3	0.000	-1.362	-0.474
C4	0.405	2.592	-0.142
C5	-0.405	-2.592	-0.142
H6	-0.412	1.152	-1.458
H7	0.412	-1.152	-1.458
H8	0.317	3.405	-0.856
H9	0.817	2.825	0.836
H10	-0.317	-3.405	-0.856
H11	-0.817	-2.825	0.836

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7633	1.7633	2.7391	2.7391	2.4345	2.4345	3.7347	2.9470	3.7347	2.9470
C2	1.7633		2.7239	1.3365	3.9881	1.0882	2.7309	2.1021	2.1266	4.7923	4.4624
C3	1.7633	2.7239		3.9881	1.3365	2.7309	1.0882	4.7923	4.4624	2.1021	2.1266
C4	2.7391	1.3365	3.9881		5.2462	2.1154	3.9680	1.0854	1.0863	6.0815	5.6384
C5	2.7391	3.9881	1.3365	5.2462		3.9680	2.1154	6.0815	5.6384	1.0854	1.0863
H6	2.4345	1.0882	2.7309	2.1154	3.9680		2.4465	2.4435	3.0943	4.5968	4.6089
H7	2.4345	2.7309	1.0882	3.9680	2.1154	2.4465		4.5968	4.6089	2.4435	3.0943
H8	3.7347	2.1021	4.7923	1.0854	6.0815	2.4435	4.5968		1.8566	6.8385	6.5541
H9	2.9470	2.1266	4.4624	1.0863	5.6384	3.0943	4.6089	1.8566		6.5541	5.8819
H10	3.7347	4.7923	2.1021	6.0815	1.0854	4.5968	2.4435	6.8385	6.5541		1.8566
H11	2.9470	4.4624	2.1266	5.6384	1.0863	4.6089	3.0943	6.5541	5.8819	1.8566

picture of Divinyl sulfide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	123.583	S1	C2	H6	115.186
S1	C3	C5	123.583	S1	C3	H7	115.186
C2	S1	C3	101.137	C2	C4	H8	120.092
C2	C4	H9	122.409	C3	C5	H10	120.092
C3	C5	H11	122.409	C4	C2	H6	121.141
C5	C3	H7	121.141	H8	C4	H9	117.494
H10	C5	H11	117.494

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-31+G**

	hartrees
Energy at 0K	-554.076042
Energy at 298.15K	-554.081495
HF Energy	-554.076042
Nuclear repulsion energy	201.522110

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3266	3136	5.58
2	A	3264	3133	4.28
3	A	3197	3069	3.28
4	A	3183	3056	4.66
5	A	3173	3047	1.16
6	A	3167	3041	1.79
7	A	1666	1599	54.37
8	A	1655	1589	41.76
9	A	1422	1365	5.93
10	A	1418	1361	7.05
11	A	1305	1253	1.43
12	A	1290	1239	7.62
13	A	1059	1017	13.65
14	A	1032	990	11.32
15	A	995	955	27.36
16	A	982	943	38.22
17	A	928	891	42.79
18	A	892	857	51.95
19	A	748	718	15.33
20	A	700	672	4.95
21	A	627	602	17.26
22	A	606	582	18.64
23	A	466	448	0.68
24	A	366	351	0.70
25	A	219	210	0.91
26	A	151	145	4.21
27	A	90	87	1.36

Unscaled Zero Point Vibrational Energy (zpe) 18932.6 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 18177.2 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 B3PW91/6-31+G**

A	B	C
0.26700	0.09091	0.07022

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

Geometric Data calculated at B3PW91/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.025	-0.964	0.008
C2	1.084	0.406	0.336
C3	-1.569	-0.216	-0.016
C4	2.300	0.536	-0.203
C5	-1.873	1.081	-0.132
H6	0.712	1.104	1.084
H7	-2.353	-0.965	0.081
H8	2.958	1.338	0.119
H9	2.675	-0.150	-0.957
H10	-1.121	1.853	-0.260
H11	-2.912	1.396	-0.107

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7618	1.7607	2.7329	2.7936	2.4304	2.3784	3.7298	2.9355	3.0527	3.7690
C2	1.7618		2.7475	1.3362	3.0693	1.0891	3.7084	2.1041	2.1239	2.7040	4.1407
C3	1.7607	2.7475		3.9458	1.3376	2.8565	1.0880	4.7881	4.3476	2.1312	2.0999
C4	2.7329	1.3362	3.9458		4.2094	2.1209	4.8967	1.0861	1.0862	3.6662	5.2835
C5	2.7936	3.0693	1.3376	4.2094		2.8575	2.1123	4.8444	4.7837	1.0855	1.0856
H6	2.4304	1.0891	2.8565	2.1209	2.8575		3.8318	2.4549	3.0967	2.3937	3.8265
H7	2.3784	3.7084	1.0880	4.8967	2.1123	3.8318		5.7882	5.1977	3.0942	2.4331
H8	3.7298	2.1041	4.7881	1.0861	4.8444	2.4549	5.7882		1.8578	4.1286	5.8747
H9	2.9355	2.1239	4.3476	1.0862	4.7837	3.0967	5.1977	1.8578		4.3480	5.8589
H10	3.0527	2.7040	2.1312	3.6662	1.0855	2.3937	3.0942	4.1286	4.3480		1.8552
H11	3.7690	4.1407	2.0999	5.2835	1.0856	3.8265	2.4331	5.8747	5.8589	1.8552

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	123.222	S1	C2	H6	114.924
S1	C3	C5	128.238	S1	C3	H7	111.002
C2	S1	C3	102.521	C2	C4	H8	120.253
C2	C4	H9	122.178	C3	C5	H10	122.833
C3	C5	H11	119.763	C4	C2	H6	121.643
C5	C3	H7	120.760	H8	C4	H9	117.564
H10	C5	H11	117.402

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	S	-0.052
2	C	-0.171
3	C	-0.164
4	C	-0.315
5	C	-0.318
6	H	0.186
7	H	0.185
8	H	0.163
9	H	0.166
10	H	0.159
11	H	0.162

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

	x	y	z	Total
	-0.058	0.952	0.166	0.968
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.079	1.695	-0.805
y	1.695	-37.412	1.255
z	-0.805	1.255	-41.121

Traceless
	x	y	z
x	6.188	1.695	-0.805
y	1.695	-0.313	1.255
z	-0.805	1.255	-5.875

Polar
3z²-r²	-11.750
x²-y²	4.334
xy	1.695
xz	-0.805
yz	1.255

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

	x	y	z
x	14.270	-0.314	-0.588
y	-0.314	10.135	-0.025
z	-0.588	-0.025	6.988

<r²> (average value of r²) Å²

<r²>	166.974
(<r²>)^1/2	12.922

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2CHSCHCH2 (Divinyl sulfide)

using model chemistry: B3PW91/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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