CCCBDB calculation results Page

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

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-554.065840
Energy at 298.15K
HF Energy	-554.065840
Nuclear repulsion energy	196.052165

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3144	17.27
2	A	3097	3072	3.49
3	A	3086	3061	12.73
4	A	1626	1612	4.31
5	A	1406	1394	8.95
6	A	1295	1285	0.04
7	A	1042	1033	0.72
8	A	938	930	0.00
9	A	833	827	0.00
10	A	685	680	0.36
11	A	591	587	0.00
12	A	391	388	0.90
13	A	171	169	0.13
14	A	51i	50i	0.00
15	B	3170	3144	1.19
16	B	3097	3071	3.18
17	B	3087	3062	0.18
18	B	1604	1591	130.56
19	B	1397	1386	18.36
20	B	1261	1251	15.86
21	B	1012	1004	25.58
22	B	948	940	47.73
23	B	835	828	63.52
24	B	691	685	42.19
25	B	526	521	17.87
26	B	380	377	3.88
27	B	32i	32i	0.16

Unscaled Zero Point Vibrational Energy (zpe) 18126.6 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 17979.8 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/6-31G*

A	B	C
0.62218	0.06433	0.05830

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.626
C2	0.001	1.388	-0.495
C3	-0.001	-1.388	-0.495
C4	0.000	2.677	-0.100
C5	0.000	-2.677	-0.100
H6	0.036	1.118	-1.556
H7	-0.036	-1.118	-1.556
H8	-0.037	3.480	-0.839
H9	0.006	2.977	0.952
H10	0.037	-3.480	-0.839
H11	-0.006	-2.977	0.952

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7843	1.7843	2.7735	2.7735	2.4519	2.4519	3.7763	2.9951	3.7763	2.9951
C2	1.7843		2.7760	1.3479	4.0839	1.0953	2.7211	2.1206	2.1492	4.8803	4.5988
C3	1.7843	2.7760		4.0839	1.3479	2.7211	1.0953	4.8803	4.5988	2.1206	2.1492
C4	2.7735	1.3479	4.0839		5.3535	2.1335	4.0641	1.0925	1.0938	6.2011	5.7511
C5	2.7735	4.0839	1.3479	5.3535		4.0641	2.1335	6.2011	5.7511	1.0925	1.0938
H6	2.4519	1.0953	2.7211	2.1335	4.0641		2.2362	2.4698	3.1220	4.6530	4.8018
H7	2.4519	2.7211	1.0953	4.0641	2.1335	2.2362		4.6530	4.8018	2.4698	3.1220
H8	3.7763	2.1206	4.8803	1.0925	6.2011	2.4698	4.6530		1.8609	6.9604	6.7012
H9	2.9951	2.1492	4.5988	1.0938	5.7511	3.1220	4.8018	1.8609		6.7012	5.9547
H10	3.7763	4.8803	2.1206	6.2011	1.0925	4.6530	2.4698	6.9604	6.7012		1.8609
H11	2.9951	4.5988	2.1492	5.7511	1.0938	4.8018	3.1220	6.7012	5.9547	1.8609

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	124.027	S1	C2	H6	114.619
S1	C3	C5	124.027	S1	C3	H7	114.619
C2	S1	C3	102.132	C2	C4	H8	120.309
C2	C4	H9	122.989	C3	C5	H10	120.309
C3	C5	H11	122.989	C4	C2	H6	121.324
C5	C3	H7	121.324	H8	C4	H9	116.679
H10	C5	H11	116.679

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	S	0.203
2	C	-0.211
3	C	-0.211
4	C	-0.306
5	C	-0.306
6	H	0.143
7	H	0.143
8	H	0.136
9	H	0.137
10	H	0.136
11	H	0.137

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	-1.147	1.147
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.639	-0.001	0.000
y	-0.001	-33.378	0.000
z	0.000	0.000	-35.044

Traceless
	x	y	z
x	-7.428	-0.001	0.000
y	-0.001	4.963	0.000
z	0.000	0.000	2.464

Polar
3z²-r²	4.929
x²-y²	-8.261
xy	-0.001
xz	0.000
yz	0.000

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

	x	y	z
x	3.751	-0.005	0.000
y	-0.005	17.044	0.000
z	0.000	0.000	7.765

<r²> (average value of r²) Å²

<r²>	193.511
(<r²>)^1/2	13.911

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-554.066751
Energy at 298.15K	-554.071995
HF Energy	-554.066751
Nuclear repulsion energy	199.132811

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3145	11.55
2	A	3167	3141	9.06
3	A	3104	3078	6.15
4	A	3095	3070	8.48
5	A	3089	3064	2.45
6	A	3082	3058	3.67
7	A	1615	1602	40.46
8	A	1605	1592	25.76
9	A	1401	1390	4.81
10	A	1398	1386	9.40
11	A	1282	1271	2.49
12	A	1268	1257	10.66
13	A	1038	1029	12.86
14	A	1012	1004	7.26
15	A	966	959	24.26
16	A	951	943	33.91
17	A	872	865	27.92
18	A	838	831	32.53
19	A	698	692	15.00
20	A	653	648	4.75
21	A	600	595	11.29
22	A	582	577	10.63
23	A	450	447	0.60
24	A	354	351	0.51
25	A	207	205	0.97
26	A	145	144	4.33
27	A	91	90	1.15

Unscaled Zero Point Vibrational Energy (zpe) 18365.0 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 18216.3 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/6-31G*

A	B	C
0.26366	0.08810	0.06828

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.027	-0.971	0.003
C2	1.104	0.418	0.333
C3	-1.596	-0.219	-0.007
C4	2.334	0.539	-0.197
C5	-1.908	1.085	-0.137
H6	0.719	1.127	1.075
H7	-2.374	-0.979	0.119
H8	3.001	1.343	0.127
H9	2.722	-0.159	-0.945
H10	-1.156	1.862	-0.294
H11	-2.952	1.404	-0.093

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7878	1.7886	2.7643	2.8264	2.4549	2.4042	3.7699	2.9696	3.0843	3.8117
C2	1.7878		2.7941	1.3457	3.1199	1.0957	3.7538	2.1210	2.1411	2.7541	4.1959
C3	1.7886	2.7941		4.0069	1.3466	2.8877	1.0952	4.8567	4.4184	2.1459	2.1173
C4	2.7643	1.3457	4.0069		4.2777	2.1388	4.9572	1.0938	1.0934	3.7344	5.3583
C5	2.8264	3.1199	1.3466	4.2777		2.8933	2.1308	4.9228	4.8610	1.0925	1.0934
H6	2.4549	1.0957	2.8877	2.1388	2.8933		3.8618	2.4807	3.1215	2.4355	3.8626
H7	2.4042	3.7538	1.0952	4.9572	2.1308	3.8618		5.8552	5.2699	3.1181	2.4613
H8	3.7699	2.1210	4.8567	1.0938	4.9228	2.4807	5.8552		1.8661	4.2108	5.9580
H9	2.9696	2.1411	4.4184	1.0934	4.8610	3.1215	5.2699	1.8661		4.4209	5.9468
H10	3.0843	2.7541	2.1459	3.7344	1.0925	2.4355	3.1181	4.2108	4.4209		1.8644
H11	3.8117	4.1959	2.1173	5.3583	1.0934	3.8626	2.4613	5.9580	5.9468	1.8644

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	123.202	S1	C2	H6	114.583
S1	C3	C5	128.156	S1	C3	H7	110.650
C2	S1	C3	102.753	C2	C4	H8	120.434
C2	C4	H9	122.432	C3	C5	H10	122.893
C3	C5	H11	120.041	C4	C2	H6	122.004
C5	C3	H7	121.193	H8	C4	H9	117.123
H10	C5	H11	117.065

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.170
2	C	-0.216
3	C	-0.225
4	C	-0.284
5	C	-0.295
6	H	0.152
7	H	0.149
8	H	0.137
9	H	0.143
10	H	0.136
11	H	0.134

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

	x	y	z	Total
	-0.094	0.938	0.230	0.970
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.838	1.461	-0.693
y	1.461	-36.970	1.049
z	-0.693	1.049	-40.086

Traceless
	x	y	z
x	5.690	1.461	-0.693
y	1.461	-0.507	1.049
z	-0.693	1.049	-5.182

Polar
3z²-r²	-10.365
x²-y²	4.132
xy	1.461
xz	-0.693
yz	1.049

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

	x	y	z
x	13.583	-0.008	-0.742
y	-0.008	9.075	0.273
z	-0.742	0.273	4.750

<r²> (average value of r²) Å²

<r²>	170.526
(<r²>)^1/2	13.059

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

using model chemistry: BLYP/6-31G*

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/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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