CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A
1	2	no	C1	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-547.864626
Energy at 298.15K	-547.869714
Nuclear repulsion energy	196.814812

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3546	3165	0.05
2	A	3423	3055	0.12
3	A	3393	3028	0.12
4	A	1815	1620	2.44
5	A	1560	1392	4.13
6	A	1412	1260	0.08
7	A	1145	1022	0.42
8	A	1076	961	0.00
9	A	943	842	0.00
10	A	811	724	0.14
11	A	635	567	0.00
12	A	427	381	0.88
13	A	195	174	0.46
14	A	128	114	0.00
15	A	3547	3165	0.34
16	A	3428	3059	0.40
17	A	3392	3027	88.30
18	A	1790	1598	110.84
19	A	1547	1381	30.30
20	A	1387	1238	19.92
21	A	1113	993	18.55
22	A	1077	961	25.34
23	A	944	842	43.00
24	A	808	721	43.64
25	A	602	537	7.06
26	A	410	366	1.34
27	A	67	60	0.68

Unscaled Zero Point Vibrational Energy (zpe) 20309.4 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 18124.1 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/STO-3G

A	B	C
0.59861	0.06564	0.05916

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.657
C2	-0.000	-1.360	-0.495
C3	0.000	1.360	-0.495
C4	0.000	-2.649	-0.129
C5	0.000	2.649	-0.129
H6	-0.000	-1.083	-1.560
H7	0.000	1.083	-1.560
H8	0.000	-3.448	-0.878
H9	0.000	-2.965	0.921
H10	-0.000	3.448	-0.878
H11	-0.000	2.965	0.921

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7824	1.7824	2.7631	2.7631	2.4674	2.4674	3.7741	2.9763	3.7741	2.9763
C2	1.7824		2.7191	1.3405	4.0252	1.0998	2.6644	2.1230	2.1403	4.8225	4.5501
C3	1.7824	2.7191		4.0252	1.3405	2.6644	1.0998	4.8225	4.5501	2.1230	2.1403
C4	2.7631	1.3405	4.0252		5.2979	2.1213	3.9968	1.0952	1.0958	6.1426	5.7108
C5	2.7631	4.0252	1.3405	5.2979		3.9968	2.1213	6.1426	5.7108	1.0952	1.0958
H6	2.4674	1.0998	2.6644	2.1213	3.9968		2.1659	2.4612	3.1133	4.5818	4.7471
H7	2.4674	2.6644	1.0998	3.9968	2.1213	2.1659		4.5818	4.7471	2.4612	3.1133
H8	3.7741	2.1230	4.8225	1.0952	6.1426	2.4612	4.5818		1.8622	6.8956	6.6598
H9	2.9763	2.1403	4.5501	1.0958	5.7108	3.1133	4.7471	1.8622		6.6598	5.9292
H10	3.7741	4.8225	2.1230	6.1426	1.0952	4.5818	2.4612	6.8956	6.6598		1.8622
H11	2.9763	4.5501	2.1403	5.7108	1.0958	4.7471	3.1133	6.6598	5.9292	1.8622

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	123.840	S1	C2	H6	115.724
S1	C3	C5	123.840	S1	C3	H7	115.724
C2	S1	C3	99.419	C2	C4	H8	120.969
C2	C4	H9	122.613	C3	C5	H10	120.969
C3	C5	H11	122.613	C4	C2	H6	120.436
C5	C3	H7	120.436	H8	C4	H9	116.418
H10	C5	H11	116.418

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	S	0.241
2	C	-0.175
3	C	-0.175
4	C	-0.176
5	C	-0.176
6	H	0.081
7	H	0.081
8	H	0.077
9	H	0.073
10	H	0.077
11	H	0.073

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	-0.565	0.565
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.577	-0.000	0.000
y	-0.000	-34.099	0.000
z	0.000	0.000	-32.751

Traceless
	x	y	z
x	-3.153	-0.000	0.000
y	-0.000	0.565	0.000
z	0.000	0.000	2.588

Polar
3z²-r²	5.175
x²-y²	-2.478
xy	-0.000
xz	0.000
yz	0.000

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

	x	y	z
x	0.921	-0.000	0.000
y	-0.000	11.028	0.000
z	0.000	0.000	4.059

<r²> (average value of r²) Å²

<r²>	189.772
(<r²>)^1/2	13.776

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-547.862912
Energy at 298.15K	-547.868115
HF Energy	-547.862912
Nuclear repulsion energy	199.297262

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3547	3165	0.02
2	A	3544	3163	0.14
3	A	3440	3070	2.69
4	A	3435	3065	0.43
5	A	3397	3032	26.75
6	A	3392	3027	40.10
7	A	1806	1612	53.48
8	A	1800	1606	17.28
9	A	1567	1398	5.32
10	A	1551	1384	15.62
11	A	1411	1259	2.15
12	A	1394	1244	11.81
13	A	1138	1016	21.59
14	A	1115	995	2.02
15	A	1086	969	6.40
16	A	1082	965	22.37
17	A	952	850	20.69
18	A	939	838	23.18
19	A	812	725	24.81
20	A	773	690	3.17
21	A	635	567	2.43
22	A	614	548	6.10
23	A	499	445	1.38
24	A	385	344	0.10
25	A	233	208	0.64
26	A	133	119	1.36
27	A	79	71	0.61

Unscaled Zero Point Vibrational Energy (zpe) 20378.9 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 18186.2 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 B3LYP/STO-3G

A	B	C
0.28335	0.08611	0.06670

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.051	-0.949	-0.003
C2	1.076	0.499	0.172
C3	-1.588	-0.252	0.028
C4	2.390	0.506	-0.094
C5	-1.983	1.023	-0.102
H6	0.586	1.397	0.573
H7	-2.345	-1.039	0.155
H8	2.997	1.400	0.085
H9	2.917	-0.370	-0.489
H10	-1.293	1.858	-0.256
H11	-3.046	1.281	-0.055

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7825	1.7819	2.7555	2.8343	2.4738	2.4034	3.7688	2.9637	3.1228	3.8170
C2	1.7825		2.7718	1.3404	3.1153	1.0986	3.7513	2.1239	2.1404	2.7647	4.2020
C3	1.7819	2.7718		4.0513	1.3403	2.7823	1.0997	4.8744	4.5364	2.1496	2.1170
C4	2.7555	1.3404	4.0513		4.4027	2.1195	4.9869	1.0955	1.0961	3.9264	5.4910
C5	2.8343	3.1153	1.3403	4.4027		2.6819	2.1094	4.9979	5.1083	1.0945	1.0955
H6	2.4738	1.0986	2.7823	2.1195	2.6819		3.8343	2.4606	3.1119	2.1049	3.6879
H7	2.4034	3.7513	1.0997	4.9869	2.1094	3.8343		5.8736	5.3435	3.1102	2.4330
H8	3.7688	2.1239	4.8744	1.0955	4.9979	2.4606	5.8736		1.8621	4.3284	6.0465
H9	2.9637	2.1404	4.5364	1.0961	5.1083	3.1119	5.3435	1.8621		4.7689	6.2026
H10	3.1228	2.7647	2.1496	3.9264	1.0945	2.1049	3.1102	4.3284	4.7689		1.8568
H11	3.8170	4.2020	2.1170	5.4910	1.0955	3.6879	2.4330	6.0465	6.2026	1.8568

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	123.237	S1	C2	H6	116.304
S1	C3	C5	129.870	S1	C3	H7	110.797
C2	S1	C3	102.090	C2	C4	H8	121.034
C2	C4	H9	122.613	C3	C5	H10	123.661
C3	C5	H11	120.378	C4	C2	H6	120.369
C5	C3	H7	119.319	H8	C4	H9	116.351
H10	C5	H11	115.961

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	S	0.236
2	C	-0.175
3	C	-0.177
4	C	-0.173
5	C	-0.178
6	H	0.086
7	H	0.083
8	H	0.077
9	H	0.073
10	H	0.071
11	H	0.077

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

	x	y	z	Total
	-0.216	0.145	0.169	0.310
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.196	0.733	-0.379
y	0.733	-33.455	0.411
z	-0.379	0.411	-36.272

Traceless
	x	y	z
x	1.668	0.733	-0.379
y	0.733	1.279	0.411
z	-0.379	0.411	-2.947

Polar
3z²-r²	-5.893
x²-y²	0.259
xy	0.733
xz	-0.379
yz	0.411

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

	x	y	z
x	8.912	-0.164	-0.367
y	-0.164	5.031	0.114
z	-0.367	0.114	1.166

<r²> (average value of r²) Å²

<r²>	170.969
(<r²>)^1/2	13.075

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

using model chemistry: B3LYP/STO-3G

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/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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