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 PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-553.764741
Energy at 298.15K	-553.769612
HF Energy	-553.764741
Nuclear repulsion energy	197.231497

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3192	3140	9.86
2	A	3114	3063	2.66
3	A	3103	3051	7.30
4	A	1636	1609	5.01
5	A	1396	1373	8.95
6	A	1282	1261	0.00
7	A	1037	1020	0.86
8	A	947	931	0.67
9	A	836	822	4.58
10	A	710	698	0.09
11	A	598	588	1.83
12	A	392	386	0.96
13	A	171	168	0.06
14	A	39	38	0.01
15	B	3193	3140	1.49
16	B	3113	3062	2.93
17	B	3102	3051	0.50
18	B	1614	1587	128.21
19	B	1389	1366	8.31
20	B	1256	1235	13.42
21	B	1008	991	24.19
22	B	947	931	63.63
23	B	837	823	67.35
24	B	720	708	33.99
25	B	540	531	19.63
26	B	380	374	3.31
27	B	40	39	0.96

Unscaled Zero Point Vibrational Energy (zpe) 18294.1 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 17992.2 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 PBEPBEultrafine/6-31G*

A	B	C
0.61342	0.06541	0.05949

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.696
C2	0.000	1.373	-0.438
C3	0.000	-1.373	-0.438
C4	0.711	2.496	-0.229
C5	-0.711	-2.496	-0.229
H6	-0.693	1.279	-1.283
H7	0.693	-1.279	-1.283
H8	0.602	3.357	-0.897
H9	1.399	2.602	0.615
H10	-0.602	-3.357	-0.897
H11	-1.399	-2.602	0.615

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7808	1.7808	2.7551	2.7551	2.4562	2.4562	3.7645	2.9558	3.7645	2.9558
C2	1.7808		2.7458	1.3451	3.9389	1.0968	2.8684	2.1238	2.1397	4.7904	4.3439
C3	1.7808	2.7458		3.9389	1.3451	2.8684	1.0968	4.7904	4.3439	2.1238	2.1397
C4	2.7551	1.3451	3.9389		5.1898	2.1356	3.9191	1.0951	1.0949	6.0354	5.5817
C5	2.7551	3.9389	1.3451	5.1898		3.9191	2.1356	6.0354	5.5817	1.0951	1.0949
H6	2.4562	1.0968	2.8684	2.1356	3.9191		2.9100	2.4792	3.1196	4.6534	4.3778
H7	2.4562	2.8684	1.0968	3.9191	2.1356	2.9100		4.6534	4.3778	2.4792	3.1196
H8	3.7645	2.1238	4.7904	1.0951	6.0354	2.4792	4.6534		1.8684	6.8218	6.4659
H9	2.9558	2.1397	4.3439	1.0949	5.5817	3.1196	4.3778	1.8684		6.4659	5.9093
H10	3.7645	4.7904	2.1238	6.0354	1.0951	4.6534	2.4792	6.8218	6.4659		1.8684
H11	2.9558	4.3439	2.1397	5.5817	1.0949	4.3778	3.1196	6.4659	5.9093	1.8684

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	123.011	S1	C2	H6	115.122
S1	C3	C5	123.011	S1	C3	H7	115.122
C2	S1	C3	100.879	C2	C4	H8	120.659
C2	C4	H9	122.220	C3	C5	H10	120.659
C3	C5	H11	122.220	C4	C2	H6	121.654
C5	C3	H7	121.654	H8	C4	H9	117.107
H10	C5	H11	117.107

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.234
2	C	-0.270
3	C	-0.270
4	C	-0.352
5	C	-0.352
6	H	0.176
7	H	0.176
8	H	0.164
9	H	0.165
10	H	0.164
11	H	0.165

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	-1.161	1.161
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.282	0.727	-0.009
y	0.727	-32.796	0.002
z	-0.009	0.002	-35.107

Traceless
	x	y	z
x	-7.330	0.727	-0.009
y	0.727	5.398	0.002
z	-0.009	0.002	1.931

Polar
3z²-r²	3.863
x²-y²	-8.485
xy	0.727
xz	-0.009
yz	0.002

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

	x	y	z
x	4.201	1.524	-0.004
y	1.524	16.769	0.002
z	-0.004	0.002	7.581

<r²> (average value of r²) Å²

<r²>	190.548
(<r²>)^1/2	13.804

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-553.765913
Energy at 298.15K	-553.771223
HF Energy	-553.765913
Nuclear repulsion energy	200.455140

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3192	3139	7.18
2	A	3189	3137	5.68
3	A	3121	3070	4.09
4	A	3108	3057	4.80
5	A	3104	3053	1.56
6	A	3096	3045	3.06
7	A	1626	1599	44.05
8	A	1616	1589	28.23
9	A	1393	1370	3.41
10	A	1390	1367	7.91
11	A	1274	1253	1.71
12	A	1261	1240	8.36
13	A	1034	1017	13.47
14	A	1007	990	9.10
15	A	967	951	26.07
16	A	947	932	38.61
17	A	868	853	33.15
18	A	834	820	37.14
19	A	725	713	12.82
20	A	681	670	4.56
21	A	606	596	12.13
22	A	587	577	13.29
23	A	456	448	0.61
24	A	356	350	0.56
25	A	218	215	1.01
26	A	153	150	4.65
27	A	93	92	1.07

Unscaled Zero Point Vibrational Energy (zpe) 18449.4 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 18145.0 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 PBEPBEultrafine/6-31G*

A	B	C
0.26539	0.08992	0.06944

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.025	-0.967	0.003
C2	1.084	0.413	0.329
C3	-1.580	-0.220	-0.007
C4	2.317	0.535	-0.192
C5	-1.882	1.085	-0.137
H6	0.691	1.125	1.066
H7	-2.366	-0.973	0.123
H8	2.978	1.344	0.135
H9	2.709	-0.165	-0.935
H10	-1.121	1.853	-0.302
H11	-2.925	1.412	-0.089

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7697	1.7706	2.7474	2.8048	2.4392	2.3938	3.7522	2.9544	3.0597	3.7909
C2	1.7697		2.7587	1.3444	3.0768	1.0975	3.7234	2.1196	2.1391	2.7086	4.1524
C3	1.7706	2.7587		3.9739	1.3455	2.8487	1.0963	4.8210	4.3892	2.1438	2.1164
C4	2.7474	1.3444	3.9739		4.2352	2.1391	4.9298	1.0944	1.0943	3.6840	5.3155
C5	2.8048	3.0768	1.3455	4.2352		2.8405	2.1302	4.8746	4.8251	1.0938	1.0939
H6	2.4392	1.0975	2.8487	2.1391	2.8405		3.8253	2.4795	3.1218	2.3841	3.8060
H7	2.3938	3.7234	1.0963	4.9298	2.1302	3.8253		5.8246	5.2469	3.1176	2.4596
H8	3.7522	2.1196	4.8210	1.0944	4.8746	2.4795	5.8246		1.8696	4.1539	5.9072
H9	2.9544	2.1391	4.3892	1.0943	4.8251	3.1218	5.2469	1.8696		4.3763	5.9117
H10	3.0597	2.7086	2.1438	3.6840	1.0938	2.3841	3.1176	4.1539	4.3763		1.8684
H11	3.7909	4.1524	2.1164	5.3155	1.0939	3.8060	2.4596	5.9072	5.9117	1.8684

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	123.252	S1	C2	H6	114.536
S1	C3	C5	127.821	S1	C3	H7	111.036
C2	S1	C3	102.379	C2	C4	H8	120.371
C2	C4	H9	122.274	C3	C5	H10	122.674
C3	C5	H11	120.008	C4	C2	H6	122.001
C5	C3	H7	121.141	H8	C4	H9	117.346
H10	C5	H11	117.316

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.210
2	C	-0.273
3	C	-0.282
4	C	-0.335
5	C	-0.346
6	H	0.183
7	H	0.182
8	H	0.165
9	H	0.170
10	H	0.163
11	H	0.163

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

	x	y	z	Total
	-0.103	0.949	0.230	0.981
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.460	1.498	-0.792
y	1.498	-36.695	1.105
z	-0.792	1.105	-40.120

Traceless
	x	y	z
x	5.947	1.498	-0.792
y	1.498	-0.405	1.105
z	-0.792	1.105	-5.542

Polar
3z²-r²	-11.084
x²-y²	4.235
xy	1.498
xz	-0.792
yz	1.105

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

	x	y	z
x	13.509	-0.022	-0.733
y	-0.022	9.059	0.260
z	-0.733	0.260	4.761

<r²> (average value of r²) Å²

<r²>	168.010
(<r²>)^1/2	12.962

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

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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