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/CEP-121G

	hartrees
Energy at 0K	-36.239232
Energy at 298.15K	-36.245042
Nuclear repulsion energy	76.035621

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3217	3135	29.20
2	A	3144	3064	13.80
3	A	3111	3031	5.22
4	A	1635	1593	4.37
5	A	1428	1392	12.65
6	A	1313	1280	0.01
7	A	1061	1034	2.45
8	A	964	939	0.00
9	A	917	893	0.00
10	A	678	661	0.19
11	A	603	588	0.00
12	A	383	374	0.98
13	A	166	162	0.03
14	A	3217	3135	3.28
15	A	3143	3063	3.79
16	A	3111	3032	2.30
17	A	1612	1571	174.33
18	A	1418	1382	16.87
19	A	1278	1245	25.36
20	A	1034	1008	30.76
21	A	975	951	86.95
22	A	917	894	104.78
23	A	676	658	53.52
24	A	551	537	28.61
25	A	383	373	2.04
26	A	29	29	0.03

Unscaled Zero Point Vibrational Energy (zpe) 18482.0 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 18010.7 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/CEP-121G

A	B	C
0.57972	0.06272	0.05660

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.840
C2	0.000	1.414	-0.345
C3	0.000	-1.414	-0.345
C4	0.448	2.645	-0.014
C5	-0.448	-2.645	-0.014
H6	-0.445	1.190	-1.314
H7	0.445	-1.190	-1.314
H8	0.371	3.464	-0.726
H9	0.889	2.865	0.956
H10	-0.371	-3.464	-0.726
H11	-0.889	-2.865	0.956

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8444	1.8444	2.8149	2.8149	2.5000	2.5000	3.8197	3.0018	3.8197	3.0018
C2	1.8444		2.8272	1.3510	4.0961	1.0891	2.8128	2.1185	2.1421	4.9067	4.5593
C3	1.8444	2.8272		4.0961	1.3510	2.8128	1.0891	4.9067	4.5593	2.1185	2.1421
C4	2.8149	1.3510	4.0961		5.3644	2.1452	4.0482	1.0884	1.0882	6.2043	5.7517
C5	2.8149	4.0961	1.3510	5.3644		4.0482	2.1452	6.2043	5.7517	1.0884	1.0882
H6	2.5000	1.0891	2.8128	2.1452	4.0482		2.5397	2.4868	3.1202	4.6912	4.6675
H7	2.5000	2.8128	1.0891	4.0482	2.1452	2.5397		4.6912	4.6675	2.4868	3.1202
H8	3.8197	2.1185	4.9067	1.0884	6.2043	2.4868	4.6912		1.8593	6.9680	6.6688
H9	3.0018	2.1421	4.5593	1.0882	5.7517	3.1202	4.6675	1.8593		6.6688	5.9992
H10	3.8197	4.9067	2.1185	6.2043	1.0884	4.6912	2.4868	6.9680	6.6688		1.8593
H11	3.0018	4.5593	2.1421	5.7517	1.0882	4.6675	3.1202	6.6688	5.9992	1.8593

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	122.755	S1	C2	H6	114.433
S1	C3	C5	122.755	S1	C3	H7	114.433
C2	S1	C3	100.066	C2	C4	H8	120.171
C2	C4	H9	122.483	C3	C5	H10	120.171
C3	C5	H11	122.483	C4	C2	H6	122.720
C5	C3	H7	122.720	H8	C4	H9	117.344
H10	C5	H11	117.344

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	S	0.276
2	C	-0.169
3	C	-0.169
4	C	-0.387
5	C	-0.387
6	H	0.139
7	H	0.139
8	H	0.138
9	H	0.141
10	H	0.138
11	H	0.141

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	-1.410	1.410
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	4.507	-0.038	0.000
y	-0.038	17.818	0.000
z	0.000	0.000	8.145

<r²> (average value of r²) Å²

<r²>	154.873
(<r²>)^1/2	12.445

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-36.239971
Energy at 298.15K	-36.245291
HF Energy	-36.239971
Nuclear repulsion energy	77.728095

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3215	3133	23.92
2	A	3215	3133	11.94
3	A	3162	3082	8.48
4	A	3149	3069	9.07
5	A	3110	3030	2.95
6	A	3106	3027	4.00
7	A	1621	1580	48.00
8	A	1615	1573	41.33
9	A	1422	1385	5.65
10	A	1418	1382	12.09
11	A	1298	1265	3.95
12	A	1284	1251	17.88
13	A	1056	1029	19.10
14	A	1034	1008	9.55
15	A	991	965	29.85
16	A	981	956	64.61
17	A	943	919	41.06
18	A	920	896	53.08
19	A	689	671	19.81
20	A	646	630	2.62
21	A	613	597	22.72
22	A	597	582	17.57
23	A	442	430	0.57
24	A	356	347	0.63
25	A	201	195	0.71
26	A	133	130	3.58
27	A	76	74	1.44

Unscaled Zero Point Vibrational Energy (zpe) 18644.5 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 18169.0 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 B3LYP/CEP-121G

A	B	C
0.24806	0.08658	0.06664

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.021	-1.007	-0.008
C2	1.133	0.414	0.368
C3	-1.636	-0.198	0.004
C4	2.346	0.559	-0.208
C5	-1.900	1.120	-0.143
H6	0.763	1.077	1.149
H7	-2.422	-0.937	0.146
H8	3.015	1.356	0.115
H9	2.700	-0.104	-0.995
H10	-1.125	1.864	-0.314
H11	-2.929	1.474	-0.101

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8427	1.8441	2.8106	2.8694	2.4963	2.4492	3.8157	2.9948	3.1060	3.8555
C2	1.8427		2.8588	1.3512	3.1555	1.0892	3.8094	2.1197	2.1407	2.7683	4.2235
C3	1.8441	2.8588		4.0592	1.3523	2.9485	1.0883	4.9048	4.4509	2.1476	2.1160
C4	2.8106	1.3512	4.0592		4.2837	2.1486	5.0102	1.0890	1.0879	3.7097	5.3548
C5	2.8694	3.1555	1.3523	4.2837		2.9606	2.1419	4.9274	4.8359	1.0875	1.0887
H6	2.4963	1.0892	2.9485	2.1486	2.9606		3.8998	2.4934	3.1214	2.5151	3.9180
H7	2.4492	3.8094	1.0883	5.0102	2.1419	3.8998		5.9008	5.3138	3.1204	2.4758
H8	3.8157	2.1197	4.9048	1.0890	4.9274	2.4934	5.9008		1.8603	4.1930	5.9488
H9	2.9948	2.1407	4.4509	1.0879	4.8359	3.1214	5.3138	1.8603		4.3550	5.9139
H10	3.1060	2.7683	2.1476	3.7097	1.0875	2.5151	3.1204	4.1930	4.3550		1.8577
H11	3.8555	4.2235	2.1160	5.3548	1.0887	3.9180	2.4758	5.9488	5.9139	1.8577

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	122.533	S1	C2	H6	114.258
S1	C3	C5	127.038	S1	C3	H7	110.620
C2	S1	C3	101.687	C2	C4	H8	120.230
C2	C4	H9	122.351	C3	C5	H10	122.975
C3	C5	H11	119.804	C4	C2	H6	123.030
C5	C3	H7	122.341	H8	C4	H9	117.418
H10	C5	H11	117.218

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	S	0.283
2	C	-0.306
3	C	-0.314
4	C	-0.283
5	C	-0.293
6	H	0.174
7	H	0.168
8	H	0.138
9	H	0.147
10	H	0.152
11	H	0.135

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

	x	y	z	Total
	-0.155	1.244	0.231	1.275
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.079	1.739	-0.953
y	1.739	-37.289	1.148
z	-0.953	1.148	-40.507

Traceless
	x	y	z
x	6.819	1.739	-0.953
y	1.739	-0.996	1.148
z	-0.953	1.148	-5.822

Polar
3z²-r²	-11.645
x²-y²	5.210
xy	1.739
xz	-0.953
yz	1.148

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

	x	y	z
x	13.982	-0.077	-0.789
y	-0.077	9.903	0.168
z	-0.789	0.168	5.619

<r²> (average value of r²) Å²

<r²>	133.831
(<r²>)^1/2	11.569

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

using model chemistry: B3LYP/CEP-121G

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/CEP-121G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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