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 HF/3-21G

	hartrees
Energy at 0K	-549.605460
Energy at 298.15K	-549.610979
Nuclear repulsion energy	196.805465

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 HF/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3408	3086	7.25
2	A	3385	3065	1.46
3	A	3322	3009	0.44
4	A	1830	1657	4.90
5	A	1583	1434	7.41
6	A	1428	1293	8.45
7	A	1173	1062	0.07
8	A	1164	1054	12.33
9	A	1133	1026	57.01
10	A	778	705	20.24
11	A	667	604	12.41
12	A	383	347	0.43
13	A	222	201	0.06
14	A	70	64	0.58
15	A	3408	3086	11.50
16	A	3383	3064	8.23
17	A	3322	3008	7.98
18	A	1820	1648	32.14
19	A	1578	1429	5.89
20	A	1414	1281	47.90
21	A	1168	1058	2.01
22	A	1160	1050	20.86
23	A	1125	1019	92.28
24	A	709	642	2.76
25	A	680	616	23.98
26	A	443	401	0.71
27	A	55	50	2.77

Unscaled Zero Point Vibrational Energy (zpe) 20404.5 cm^-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 18478.3 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 HF/3-21G

A	B	C
0.41378	0.06922	0.06353

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

Geometric Data calculated at HF/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.787
C2	0.000	1.401	-0.402
C3	0.000	-1.401	-0.402
C4	0.902	2.352	-0.353
C5	-0.902	-2.352	-0.353
H6	-0.810	1.404	-1.101
H7	0.810	-1.404	-1.101
H8	0.857	3.192	-1.019
H9	1.710	2.331	0.353
H10	-0.857	-3.192	-1.019
H11	-1.710	-2.331	0.353

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8374	1.8374	2.7643	2.7643	2.4883	2.4883	3.7662	2.9234	3.7662	2.9234
C2	1.8374		2.8027	1.3109	3.8600	1.0707	3.0023	2.0789	2.0872	4.7132	4.1743
C3	1.8374	2.8027		3.8600	1.3109	3.0023	1.0707	4.7132	4.1743	2.0789	2.0872
C4	2.7643	1.3109	3.8600		5.0371	2.0955	3.8301	1.0736	1.0724	5.8539	5.4080
C5	2.7643	3.8600	1.3109	5.0371		3.8301	2.0955	5.8539	5.4080	1.0736	1.0724
H6	2.4883	1.0707	3.0023	2.0955	3.8301		3.2413	2.4464	3.0537	4.5965	4.1076
H7	2.4883	3.0023	1.0707	3.8301	2.0955	3.2413		4.5965	4.1076	2.4464	3.0537
H8	3.7662	2.0789	4.7132	1.0736	5.8539	2.4464	4.5965		1.8301	6.6100	6.2430
H9	2.9234	2.0872	4.1743	1.0724	5.4080	3.0537	4.1076	1.8301		6.2430	5.7820
H10	3.7662	4.7132	2.0789	5.8539	1.0736	4.5965	2.4464	6.6100	6.2430		1.8301
H11	2.9234	4.1743	2.0872	5.4080	1.0724	4.1076	3.0537	6.2430	5.7820	1.8301

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	121.913	S1	C2	H6	115.104
S1	C3	C5	121.913	S1	C3	H7	115.104
C2	S1	C3	99.405	C2	C4	H8	121.024
C2	C4	H9	121.942	C3	C5	H10	121.024
C3	C5	H11	121.942	C4	C2	H6	122.930
C5	C3	H7	122.930	H8	C4	H9	117.032
H10	C5	H11	117.032

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G Charges (e)

Number	Element	Mulliken	CHELPG	ESP
1	S	0.407	-0.235	-0.185
2	C	-0.552	0.036	-0.075
3	C	-0.552	0.036	-0.077
4	C	-0.383	-0.343	-0.320
5	C	-0.383	-0.343	-0.334
6	H	0.263	0.093	0.147
7	H	0.263	0.093	0.151
8	H	0.230	0.150	0.155
9	H	0.238	0.182	0.186
10	H	0.230	0.150	0.160
11	H	0.238	0.182	0.192

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	-1.793	1.793
CHELPG	0.000	0.000	-1.694	1.694
AIM
ESP	0.008	0.002	-1.777	1.777

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	6.706	3.859	0.000
y	3.859	12.250	0.000
z	0.000	0.000	5.689

<r²> (average value of r²) Å²

<r²>	184.645
(<r²>)^1/2	13.588

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/3-21G

	hartrees
Energy at 0K	-549.605654
Energy at 298.15K	-549.611312
HF Energy	-549.605654
Nuclear repulsion energy	200.097851

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 HF/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3411	3089	9.65	63.45	0.45	0.62
2	A	3409	3087	5.75	63.36	0.56	0.72
3	A	3386	3066	3.73	125.75	0.34	0.51
4	A	3382	3062	4.04	98.96	0.43	0.60
5	A	3328	3014	2.37	93.19	0.23	0.38
6	A	3323	3009	3.81	95.63	0.17	0.28
7	A	1825	1653	16.40	11.66	0.44	0.61
8	A	1821	1649	16.90	27.23	0.05	0.10
9	A	1585	1435	5.40	17.41	0.24	0.39
10	A	1580	1431	7.06	32.45	0.60	0.75
11	A	1430	1295	4.90	17.46	0.16	0.27
12	A	1421	1286	35.29	9.51	0.71	0.83
13	A	1180	1069	9.60	6.69	0.75	0.86
14	A	1171	1060	4.23	3.09	0.74	0.85
15	A	1161	1052	26.95	3.37	0.73	0.84
16	A	1146	1037	2.13	4.82	0.73	0.84
17	A	1132	1026	53.86	1.16	0.64	0.78
18	A	1118	1012	97.75	0.21	0.75	0.86
19	A	745	675	21.97	10.21	0.40	0.57
20	A	711	644	5.01	9.20	0.72	0.83
21	A	688	623	18.21	9.31	0.67	0.80
22	A	656	594	13.65	17.73	0.18	0.31
23	A	466	422	0.41	9.81	0.75	0.86
24	A	409	370	0.60	6.34	0.33	0.49
25	A	217	196	1.04	7.73	0.70	0.83
26	A	121	109	3.28	9.60	0.75	0.86
27	A	70	63	1.94	11.35	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 20443.9 cm^-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 18514.0 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 HF/3-21G

A	B	C
0.22917	0.09587	0.07194

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

Geometric Data calculated at HF/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.013	-1.042	-0.029
C2	1.162	0.268	0.478
C3	-1.597	-0.120	-0.036
C4	2.172	0.625	-0.279
C5	-1.730	1.183	-0.090
H6	0.988	0.682	1.450
H7	-2.436	-0.784	0.005
H8	2.888	1.349	0.060
H9	2.325	0.205	-1.254
H10	-0.889	1.846	-0.146
H11	-2.704	1.633	-0.082

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8313	1.8323	2.7593	2.8107	2.4826	2.4364	3.7606	2.9194	3.0197	3.7943
C2	1.8313		2.8327	1.3113	3.0856	1.0711	3.7781	2.0793	2.0868	2.6618	4.1379
C3	1.8323	2.8327		3.8489	1.3108	3.0876	1.0709	4.7205	4.1194	2.0919	2.0737
C4	2.7593	1.3113	3.8489		3.9456	2.0961	4.8263	1.0737	1.0722	3.2980	4.9826
C5	2.8107	3.0856	1.3108	3.9456		3.1637	2.0922	4.6237	4.3304	1.0718	1.0731
H6	2.4826	1.0711	3.0876	2.0961	3.1637		3.9954	2.4470	3.0538	2.7252	4.1092
H7	2.4364	3.7781	1.0709	4.8263	2.0922	3.9954		5.7358	5.0227	3.0545	2.4334
H8	3.7606	2.0793	4.7205	1.0737	4.6237	2.4470	5.7358		1.8304	3.8159	5.6015
H9	2.9194	2.0868	4.1194	1.0722	4.3304	3.0538	5.0227	1.8304		3.7747	5.3573
H10	3.0197	2.6618	2.0919	3.2980	1.0718	2.7252	3.0545	3.8159	3.7747		1.8283
H11	3.7943	4.1379	2.0737	4.9826	1.0731	4.1092	2.4334	5.6015	5.3573	1.8283

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	121.937	S1	C2	H6	115.073
S1	C3	C5	126.013	S1	C3	H7	111.396
C2	S1	C3	101.286	C2	C4	H8	121.021
C2	C4	H9	121.903	C3	C5	H10	122.486
C3	C5	H11	120.565	C4	C2	H6	122.930
C5	C3	H7	122.590	H8	C4	H9	117.074
H10	C5	H11	116.949

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G Charges (e)

Number	Element	Mulliken
1	S	0.436
2	C	-0.567
3	C	-0.552
4	C	-0.377
5	C	-0.407
6	H	0.265
7	H	0.265
8	H	0.232
9	H	0.242
10	H	0.233
11	H	0.229

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

	x	y	z	Total
	0.098	1.829	0.235	1.846
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.663	2.121	-0.660
y	2.121	-39.337	0.914
z	-0.660	0.914	-40.377

Traceless
	x	y	z
x	7.194	2.121	-0.660
y	2.121	-2.817	0.914
z	-0.660	0.914	-4.377

Polar
3z²-r²	-8.754
x²-y²	6.674
xy	2.121
xz	-0.660
yz	0.914

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

	x	y	z
x	10.689	0.537	-0.891
y	0.537	8.236	0.184
z	-0.891	0.184	4.506

<r²> (average value of r²) Å²

<r²>	165.055
(<r²>)^1/2	12.847

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

using model chemistry: HF/3-21G

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: HF/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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