CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A
1	2	no	C1	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-554.111224
Energy at 298.15K	-554.116198
Nuclear repulsion energy	195.715485

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 BLYP/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3158	10.62
2	A	3092	3086	6.37
3	A	3074	3068	4.22
4	A	1593	1590	5.26
5	A	1375	1372	9.23
6	A	1269	1267	0.27
7	A	1022	1020	0.13
8	A	938	936	0.00
9	A	866	864	0.00
10	A	681	680	0.79
11	A	601	600	0.00
12	A	389	388	0.50
13	A	169	169	0.19
14	A	83	83	0.00
15	A	3165	3159	0.42
16	A	3092	3087	0.92
17	A	3074	3068	0.50
18	A	1571	1568	185.39
19	A	1367	1364	19.18
20	A	1241	1239	13.69
21	A	994	992	26.16
22	A	939	937	47.55
23	A	866	864	71.62
24	A	686	685	51.81
25	A	539	538	24.50
26	A	379	378	5.04
27	A	37	37	0.06

Unscaled Zero Point Vibrational Energy (zpe) 18133.0 cm^-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 18098.6 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 BLYP/aug-cc-pVDZ

A	B	C
0.62119	0.06411	0.05811

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.634
C2	0.000	1.387	-0.497
C3	0.000	-1.387	-0.497
C4	0.001	2.677	-0.104
C5	-0.001	-2.677	-0.104
H6	-0.001	1.110	-1.560
H7	0.001	-1.110	-1.560
H8	0.001	3.477	-0.854
H9	0.002	2.977	0.951
H10	-0.001	-3.477	-0.854
H11	-0.002	-2.977	0.951

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7895	1.7895	2.7774	2.7774	2.4591	2.4591	3.7821	2.9936	3.7821	2.9936
C2	1.7895		2.7738	1.3490	4.0833	1.0987	2.7141	2.1206	2.1503	4.8772	4.5976
C3	1.7895	2.7738		4.0833	1.3490	2.7141	1.0987	4.8772	4.5976	2.1206	2.1503
C4	2.7774	1.3490	4.0833		5.3550	2.1392	4.0579	1.0960	1.0968	6.2002	5.7519
C5	2.7774	4.0833	1.3490	5.3550		4.0579	2.1392	6.2002	5.7519	1.0960	1.0968
H6	2.4591	1.0987	2.7141	2.1392	4.0579		2.2204	2.4703	3.1289	4.6416	4.7968
H7	2.4591	2.7141	1.0987	4.0579	2.1392	2.2204		4.6416	4.7968	2.4703	3.1289
H8	3.7821	2.1206	4.8772	1.0960	6.2002	2.4703	4.6416		1.8726	6.9546	6.7016
H9	2.9936	2.1503	4.5976	1.0968	5.7519	3.1289	4.7968	1.8726		6.7016	5.9536
H10	3.7821	4.8772	2.1206	6.2002	1.0960	4.6416	2.4703	6.9546	6.7016		1.8726
H11	2.9936	4.5976	2.1503	5.7519	1.0968	4.7968	3.1289	6.7016	5.9536	1.8726

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	123.884	S1	C2	H6	114.608
S1	C3	C5	123.884	S1	C3	H7	114.608
C2	S1	C3	101.612	C2	C4	H8	119.945
C2	C4	H9	122.760	C3	C5	H10	119.945
C3	C5	H11	122.760	C4	C2	H6	121.508
C5	C3	H7	121.508	H8	C4	H9	117.295
H10	C5	H11	117.295

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	S	0.231
2	C	1.019
3	C	1.019
4	C	0.973
5	C	0.973
6	H	-0.927
7	H	-0.927
8	H	-0.564
9	H	-0.616
10	H	-0.564
11	H	-0.616

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

	x	y	z	Total
	0.000	0.000	-1.000	1.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.197	0.002	0.000
y	0.002	-35.355	0.000
z	0.000	0.000	-36.183

Traceless
	x	y	z
x	-7.428	0.002	0.000
y	0.002	4.335	0.000
z	0.000	0.000	3.093

Polar
3z²-r²	6.186
x²-y²	-7.842
xy	0.002
xz	0.000
yz	0.000

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

	x	y	z
x	7.595	0.005	0.000
y	0.005	19.959	0.000
z	0.000	0.000	9.576

<r²> (average value of r²) Å²

<r²>	195.026
(<r²>)^1/2	13.965

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-554.111119
Energy at 298.15K	-554.116402
HF Energy	-554.111119
Nuclear repulsion energy	198.608191

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 BLYP/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3160	7.29
2	A	3162	3156	5.58
3	A	3098	3092	2.83
4	A	3089	3083	5.06
5	A	3077	3071	1.60
6	A	3070	3064	2.34
7	A	1584	1581	63.67
8	A	1575	1572	44.11
9	A	1375	1372	7.47
10	A	1369	1367	8.27
11	A	1261	1259	1.58
12	A	1244	1242	7.95
13	A	1020	1018	14.48
14	A	995	993	4.96
15	A	949	947	25.72
16	A	938	936	32.96
17	A	891	889	30.23
18	A	862	861	38.93
19	A	693	691	21.91
20	A	650	649	5.71
21	A	596	595	11.25
22	A	580	579	17.51
23	A	451	450	0.59
24	A	353	352	0.51
25	A	208	207	0.63
26	A	147	147	3.72
27	A	86	86	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18243.7 cm^-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 18209.1 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 BLYP/aug-cc-pVDZ

A	B	C
0.26789	0.08679	0.06746

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.033	-0.963	0.013
C2	1.105	0.440	0.306
C3	-1.598	-0.230	-0.011
C4	2.357	0.528	-0.189
C5	-1.938	1.071	-0.130
H6	0.697	1.193	0.995
H7	-2.366	-1.011	0.087
H8	3.013	1.354	0.113
H9	2.767	-0.213	-0.886
H10	-1.203	1.873	-0.261
H11	-2.996	1.361	-0.106

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7902	1.7892	2.7687	2.8369	2.4606	2.4006	3.7764	2.9734	3.1068	3.8198
C2	1.7902		2.8035	1.3489	3.1388	1.0991	3.7683	2.1244	2.1462	2.7761	4.2233
C3	1.7892	2.8035		4.0314	1.3501	2.8821	1.0991	4.8777	4.4518	2.1545	2.1193
C4	2.7687	1.3489	4.0314		4.3298	2.1444	4.9748	1.0971	1.0968	3.8067	5.4176
C5	2.8369	3.1388	1.3501	4.3298		2.8683	2.1365	4.9656	4.9351	1.0956	1.0966
H6	2.4606	1.0991	2.8821	2.1444	2.8683		3.8807	2.4837	3.1298	2.3776	3.8572
H7	2.4006	3.7683	1.0991	4.9748	2.1365	3.8807		5.8758	5.2842	3.1289	2.4613
H8	3.7764	2.1244	4.8777	1.0971	4.9656	2.4837	5.8758		1.8745	4.2650	6.0130
H9	2.9734	2.1462	4.4518	1.0968	4.9351	3.1298	5.2842	1.8745		4.5283	6.0240
H10	3.1068	2.7761	2.1545	3.8067	1.0956	2.3776	3.1289	4.2650	4.5283		1.8705
H11	3.8198	4.2233	2.1193	5.4176	1.0966	3.8572	2.4613	6.0130	6.0240	1.8705

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	123.159	S1	C2	H6	114.658
S1	C3	C5	128.746	S1	C3	H7	110.129
C2	S1	C3	103.115	C2	C4	H8	120.234
C2	C4	H9	122.365	C3	C5	H10	123.184
C3	C5	H11	119.677	C4	C2	H6	121.988
C5	C3	H7	121.125	H8	C4	H9	117.394
H10	C5	H11	117.137

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	S	0.267
2	C	0.952
3	C	1.017
4	C	0.899
5	C	0.818
6	H	-0.773
7	H	-0.772
8	H	-0.567
9	H	-0.585
10	H	-0.653
11	H	-0.605

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

	x	y	z	Total
	-0.074	0.791	0.146	0.808
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.575	1.507	-0.643
y	1.507	-38.114	1.096
z	-0.643	1.096	-41.795

Traceless
	x	y	z
x	5.379	1.507	-0.643
y	1.507	0.071	1.096
z	-0.643	1.096	-5.450

Polar
3z²-r²	-10.900
x²-y²	3.539
xy	1.507
xz	-0.643
yz	1.096

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

	x	y	z
x	16.436	-0.309	-0.420
y	-0.309	11.396	0.051
z	-0.420	0.051	8.066

<r²> (average value of r²) Å²

<r²>	172.956
(<r²>)^1/2	13.151

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

	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: BLYP/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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