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 B3LYP/LANL2DZ

	hartrees
Energy at 0K	-166.051642
Energy at 298.15K	-166.057466
Nuclear repulsion energy	126.142248

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 B3LYP/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3272	3145	23.18
2	A	3200	3075	13.41
3	A	3164	3041	4.01
4	A	1666	1601	4.64
5	A	1442	1386	14.97
6	A	1330	1279	0.17
7	A	1074	1033	3.78
8	A	975	937	0.00
9	A	957	920	0.00
10	A	678	651	0.00
11	A	612	588	0.00
12	A	392	376	1.55
13	A	172	165	0.00
14	A	3272	3145	2.75
15	A	3200	3076	3.49
16	A	3164	3041	0.20
17	A	1641	1578	188.46
18	A	1433	1377	5.62
19	A	1290	1240	21.01
20	A	1046	1005	32.86
21	A	988	949	118.52
22	A	958	920	123.68
23	A	678	652	50.52
24	A	560	539	38.16
25	A	388	373	1.56
26	A	31	30	0.12

Unscaled Zero Point Vibrational Energy (zpe) 18790.7 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 18061.6 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 B3LYP/LANL2DZ

A	B	C
0.58732	0.06330	0.05714

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.850
C2	0.000	1.403	-0.323
C3	0.000	-1.403	-0.323
C4	0.114	2.689	0.058
C5	-0.114	-2.689	0.058
H6	-0.119	1.124	-1.368
H7	0.119	-1.124	-1.368
H8	0.089	3.482	-0.685
H9	0.232	2.988	1.096
H10	-0.089	-3.482	-0.685
H11	-0.232	-2.988	1.096

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8283	1.8283	2.8053	2.8053	2.4896	2.4896	3.8063	3.0069	3.8063	3.0069
C2	1.8283		2.8057	1.3458	4.1108	1.0887	2.7375	2.1124	2.1399	4.8991	4.6201
C3	1.8283	2.8057		4.1108	1.3458	2.7375	1.0887	4.8991	4.6201	2.1124	2.1399
C4	2.8053	1.3458	4.1108		5.3823	2.1297	4.0710	1.0870	1.0871	6.2186	5.7811
C5	2.8053	4.1108	1.3458	5.3823		4.0710	2.1297	6.2186	5.7811	1.0870	1.0871
H6	2.4896	1.0887	2.7375	2.1297	4.0710		2.2612	2.4636	3.1096	4.6568	4.7954
H7	2.4896	2.7375	1.0887	4.0710	2.1297	2.2612		4.6568	4.7954	2.4636	3.1096
H8	3.8063	2.1124	4.8991	1.0870	6.2186	2.4636	4.6568		1.8540	6.9663	6.7182
H9	3.0069	2.1399	4.6201	1.0871	5.7811	3.1096	4.7954	1.8540		6.7182	5.9935
H10	3.8063	4.8991	2.1124	6.2186	1.0870	4.6568	2.4636	6.9663	6.7182		1.8540
H11	3.0069	4.6201	2.1399	5.7811	1.0871	4.7954	3.1096	6.7182	5.9935	1.8540

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	123.494	S1	C2	H6	114.809
S1	C3	C5	123.494	S1	C3	H7	114.809
C2	S1	C3	100.224	C2	C4	H8	120.146
C2	C4	H9	122.825	C3	C5	H10	120.146
C3	C5	H11	122.825	C4	C2	H6	121.687
C5	C3	H7	121.687	H8	C4	H9	117.029
H10	C5	H11	117.029

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	S	0.178
2	C	-0.239
3	C	-0.239
4	C	-0.503
5	C	-0.503
6	H	0.210
7	H	0.210
8	H	0.218
9	H	0.224
10	H	0.218
11	H	0.224

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	-1.460	1.460
CHELPG
AIM
ESP

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	2.968	-0.026	0.000
y	-0.026	16.828	0.000
z	0.000	0.000	7.109

<r²> (average value of r²) Å²

<r²>	190.883
(<r²>)^1/2	13.816

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-166.052172
Energy at 298.15K	-166.057499
HF Energy	-166.052172
Nuclear repulsion energy	129.363078

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 B3LYP/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3272	3145	21.17
2	A	3271	3144	10.36
3	A	3219	3094	7.52
4	A	3205	3081	8.78
5	A	3165	3042	1.13
6	A	3162	3039	1.56
7	A	1650	1586	56.62
8	A	1643	1579	40.80
9	A	1437	1381	7.42
10	A	1433	1377	9.15
11	A	1313	1262	3.01
12	A	1298	1248	12.65
13	A	1069	1028	24.65
14	A	1048	1007	11.65
15	A	1006	967	33.83
16	A	995	956	64.24
17	A	982	944	57.61
18	A	954	917	80.07
19	A	690	664	19.38
20	A	646	621	2.17
21	A	619	595	25.38
22	A	603	579	18.43
23	A	452	434	0.88
24	A	361	347	0.92
25	A	205	197	0.56
26	A	135	130	3.79
27	A	78	75	1.37

Unscaled Zero Point Vibrational Energy (zpe) 18954.8 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 18219.4 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 B3LYP/LANL2DZ

A	B	C
0.25399	0.08677	0.06691

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.023	-0.995	0.000
C2	1.125	0.424	0.345
C3	-1.626	-0.205	-0.003
C4	2.349	0.548	-0.201
C5	-1.908	1.105	-0.137
H6	0.744	1.121	1.089
H7	-2.409	-0.950	0.120
H8	3.010	1.355	0.109
H9	2.726	-0.141	-0.952
H10	-1.144	1.862	-0.291
H11	-2.941	1.445	-0.107

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8295	1.8285	2.7990	2.8571	2.4867	2.4351	3.8024	2.9905	3.1007	3.8414
C2	1.8295		2.8431	1.3464	3.1460	1.0882	3.7979	2.1156	2.1367	2.7608	4.2167
C3	1.8285	2.8431		4.0509	1.3477	2.9270	1.0873	4.8925	4.4550	2.1426	2.1132
C4	2.7990	1.3464	4.0509		4.2946	2.1374	4.9986	1.0880	1.0869	3.7338	5.3671
C5	2.8571	3.1460	1.3477	4.2946		2.9223	2.1310	4.9306	4.8681	1.0864	1.0879
H6	2.4867	1.0882	2.9270	2.1374	2.9223		3.8946	2.4795	3.1123	2.4536	3.8882
H7	2.4351	3.7979	1.0873	4.9986	2.1310	3.8946		5.8884	5.3075	3.1107	2.4642
H8	3.8024	2.1156	4.8925	1.0880	4.9306	2.4795	5.8884		1.8564	4.2039	5.9557
H9	2.9905	2.1367	4.4550	1.0869	4.8681	3.1123	5.3075	1.8564		4.4084	5.9460
H10	3.1007	2.7608	2.1426	3.7338	1.0864	2.4536	3.1107	4.2039	4.4084		1.8540
H11	3.8414	4.2167	2.1132	5.3671	1.0879	3.8882	2.4642	5.9557	5.9460	1.8540

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	122.883	S1	C2	H6	114.515
S1	C3	C5	127.550	S1	C3	H7	110.681
C2	S1	C3	102.016	C2	C4	H8	120.329
C2	C4	H9	122.474	C3	C5	H10	122.982
C3	C5	H11	119.999	C4	C2	H6	122.428
C5	C3	H7	121.768	H8	C4	H9	117.195
H10	C5	H11	117.015

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	S	0.190
2	C	-0.326
3	C	-0.330
4	C	-0.455
5	C	-0.438
6	H	0.245
7	H	0.227
8	H	0.218
9	H	0.229
10	H	0.226
11	H	0.213

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

	x	y	z	Total
	-0.138	1.256	0.219	1.283
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.566	1.762	-0.975
y	1.762	-36.712	1.329
z	-0.975	1.329	-40.517

Traceless
	x	y	z
x	7.048	1.762	-0.975
y	1.762	-0.671	1.329
z	-0.975	1.329	-6.378

Polar
3z²-r²	-12.755
x²-y²	5.146
xy	1.762
xz	-0.975
yz	1.329

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

	x	y	z
x	13.043	-0.117	-0.738
y	-0.117	8.755	0.295
z	-0.738	0.295	4.010

<r²> (average value of r²) Å²

<r²>	163.150
(<r²>)^1/2	12.773

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

using model chemistry: B3LYP/LANL2DZ

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: B3LYP/LANL2DZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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