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 B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-554.270585
Energy at 298.15K	-554.275575
HF Energy	-554.270585
Nuclear repulsion energy	198.628006

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 B3LYPultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3229	3122	9.19
2	A	3162	3057	5.24
3	A	3144	3039	4.02
4	A	1662	1606	3.56
5	A	1429	1381	9.31
6	A	1321	1277	0.25
7	A	1066	1030	0.17
8	A	979	947	0.00
9	A	903	873	0.00
10	A	715	691	0.45
11	A	619	598	0.00
12	A	405	392	0.53
13	A	178	172	0.18
14	A	28	27	0.00
15	B	3229	3122	0.51
16	B	3161	3055	1.44
17	B	3144	3039	0.33
18	B	1639	1585	162.42
19	B	1421	1374	12.55
20	B	1287	1244	13.12
21	B	1035	1000	25.13
22	B	988	955	42.22
23	B	904	874	79.72
24	B	724	700	46.24
25	B	557	539	22.99
26	B	390	377	4.95
27	B	18	17	0.08

Unscaled Zero Point Vibrational Energy (zpe) 18667.4 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 18045.8 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 B3LYPultrafine/cc-pVTZ

A	B	C
0.64205	0.06598	0.05983

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.684
C2	0.000	1.368	-0.447
C3	0.000	-1.368	-0.447
C4	0.649	2.502	-0.210
C5	-0.649	-2.502	-0.210
H6	-0.639	1.252	-1.314
H7	0.639	-1.252	-1.314
H8	0.543	3.349	-0.877
H9	1.284	2.630	0.656
H10	-0.543	-3.349	-0.877
H11	-1.284	-2.630	0.656

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7754	1.7754	2.7355	2.7355	2.4434	2.4434	3.7342	2.9269	3.7342	2.9269
C2	1.7754		2.7369	1.3276	3.9319	1.0834	2.8335	2.0977	2.1112	4.7676	4.3420
C3	1.7754	2.7369		3.9319	1.3276	2.8335	1.0834	4.7676	4.3420	2.0977	2.1112
C4	2.7355	1.3276	3.9319		5.1702	2.1069	3.9136	1.0824	1.0820	6.0081	5.5523
C5	2.7355	3.9319	1.3276	5.1702		3.9136	2.1069	6.0081	5.5523	1.0824	1.0820
H6	2.4434	1.0834	2.8335	2.1069	3.9136		2.8117	2.4457	3.0786	4.6227	4.4013
H7	2.4434	2.8335	1.0834	3.9136	2.1069	2.8117		4.6227	4.4013	2.4457	3.0786
H8	3.7342	2.0977	4.7676	1.0824	6.0081	2.4457	4.6227		1.8482	6.7846	6.4366
H9	2.9269	2.1112	4.3420	1.0820	5.5523	3.0786	4.4013	1.8482		6.4366	5.8536
H10	3.7342	4.7676	2.0977	6.0081	1.0824	4.6227	2.4457	6.7846	6.4366		1.8482
H11	2.9269	4.3420	2.1112	5.5523	1.0820	4.4013	3.0786	6.4366	5.8536	1.8482

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	123.009	S1	C2	H6	115.305
S1	C3	C5	123.009	S1	C3	H7	115.305
C2	S1	C3	100.848	C2	C4	H8	120.669
C2	C4	H9	122.036	C3	C5	H10	120.669
C3	C5	H11	122.036	C4	C2	H6	121.488
C5	C3	H7	121.488	H8	C4	H9	117.283
H10	C5	H11	117.283

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	S	0.089
2	C	-0.108
3	C	-0.108
4	C	-0.289
5	C	-0.289
6	H	0.118
7	H	0.118
8	H	0.122
9	H	0.113
10	H	0.122
11	H	0.113

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	-1.088	1.088
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.400	0.000	-0.010
y	0.000	-34.250	0.000
z	-0.010	0.000	-35.552

Traceless
	x	y	z
x	-7.499	0.000	-0.010
y	0.000	4.726	0.000
z	-0.010	0.000	2.773

Polar
3z²-r²	5.545
x²-y²	-8.150
xy	0.000
xz	-0.010
yz	0.000

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

	x	y	z
x	5.361	0.000	-0.003
y	0.000	17.857	0.000
z	-0.003	0.000	8.442

<r²> (average value of r²) Å²

<r²>	189.608
(<r²>)^1/2	13.770

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-554.270994
Energy at 298.15K	-554.276468
HF Energy	-554.270994
Nuclear repulsion energy	201.667562

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 B3LYPultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3231	3123	6.67
2	A	3226	3118	4.81
3	A	3164	3059	2.71
4	A	3156	3051	5.22
5	A	3146	3041	1.34
6	A	3139	3034	1.99
7	A	1653	1598	51.76
8	A	1643	1588	34.90
9	A	1428	1381	6.56
10	A	1423	1376	6.22
11	A	1310	1267	1.64
12	A	1295	1252	7.83
13	A	1064	1028	11.68
14	A	1037	1002	8.23
15	A	1003	970	22.96
16	A	991	958	27.31
17	A	940	908	36.01
18	A	905	875	42.67
19	A	732	707	17.89
20	A	683	660	4.73
21	A	625	604	13.54
22	A	606	586	14.54
23	A	467	452	0.64
24	A	365	353	0.46
25	A	217	209	0.81
26	A	152	147	4.01
27	A	90	87	0.96

Unscaled Zero Point Vibrational Energy (zpe) 18844.1 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 18216.6 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 B3LYPultrafine/cc-pVTZ

A	B	C
0.27314	0.08994	0.06981

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.030	-0.954	0.014
C2	1.091	0.423	0.316
C3	-1.574	-0.221	-0.018
C4	2.311	0.525	-0.196
C5	-1.897	1.063	-0.128
H6	0.708	1.147	1.025
H7	-2.341	-0.981	0.068
H8	2.967	1.331	0.105
H9	2.696	-0.188	-0.913
H10	-1.161	1.846	-0.243
H11	-2.936	1.361	-0.111

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7640	1.7629	2.7272	2.7928	2.4282	2.3713	3.7222	2.9251	3.0527	3.7643
C2	1.7640		2.7614	1.3279	3.0877	1.0834	3.7159	2.0951	2.1122	2.7216	4.1568
C3	1.7629	2.7614		3.9602	1.3292	2.8577	1.0832	4.8002	4.3629	2.1198	2.0903
C4	2.7272	1.3279	3.9602		4.2433	2.1096	4.8972	1.0816	1.0816	3.7150	5.3145
C5	2.7928	3.0877	1.3292	4.2433		2.8499	2.1011	4.8769	4.8249	1.0805	1.0812
H6	2.4282	1.0834	2.8577	2.1096	2.8499		3.8393	2.4459	3.0808	2.3640	3.8230
H7	2.3713	3.7159	1.0832	4.8972	2.1011	3.8393		5.7896	5.1927	3.0790	2.4234
H8	3.7222	2.0951	4.8002	1.0816	4.8769	2.4459	5.7896		1.8484	4.1743	5.9072
H9	2.9251	2.1122	4.3629	1.0816	4.8249	3.0808	5.1927	1.8484		4.4113	5.8964
H10	3.0527	2.7216	2.1198	3.7150	1.0805	2.3640	3.0790	4.1743	4.4113		1.8451
H11	3.7643	4.1568	2.0903	5.3145	1.0812	3.8230	2.4234	5.9072	5.8964	1.8451

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	114.918
S1	C3	C5	128.621	S1	C3	H7	110.568
C2	S1	C3	103.064	C2	C4	H8	120.451
C2	C4	H9	122.137	C3	C5	H10	122.876
C3	C5	H11	119.923	C4	C2	H6	121.722
C5	C3	H7	120.811	H8	C4	H9	117.407
H10	C5	H11	117.199

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	S	0.052
2	C	-0.115
3	C	-0.113
4	C	-0.270
5	C	-0.289
6	H	0.129
7	H	0.123
8	H	0.123
9	H	0.122
10	H	0.116
11	H	0.122

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

	x	y	z	Total
	-0.069	0.859	0.172	0.879
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.627	1.547	-0.639
y	1.547	-37.466	1.105
z	-0.639	1.105	-40.910

Traceless
	x	y	z
x	5.561	1.547	-0.639
y	1.547	-0.197	1.105
z	-0.639	1.105	-5.363

Polar
3z²-r²	-10.727
x²-y²	3.839
xy	1.547
xz	-0.639
yz	1.105

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

	x	y	z
x	14.428	-0.210	-0.557
y	-0.210	10.032	0.190
z	-0.557	0.190	6.079

<r²> (average value of r²) Å²

<r²>	167.604
(<r²>)^1/2	12.946

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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: B3LYPultrafine/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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