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 BLYP/STO-3G

	hartrees
Energy at 0K	-547.729371
Energy at 298.15K	-547.734295
Nuclear repulsion energy	195.117455

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 BLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3442	3184	0.17
2	A	3315	3067	0.00
3	A	3291	3045	0.02
4	A	1739	1609	2.32
5	A	1516	1403	4.25
6	A	1368	1266	0.16
7	A	1111	1028	0.45
8	A	1027	950	0.00
9	A	876	811	0.00
10	A	782	724	0.16
11	A	608	563	0.00
12	A	412	381	0.77
13	A	188	174	0.53
14	A	131	121	0.00
15	A	3442	3184	0.24
16	A	3321	3072	0.02
17	A	3291	3045	71.36
18	A	1715	1587	110.49
19	A	1501	1388	41.42
20	A	1346	1245	14.93
21	A	1081	1000	19.40
22	A	1027	950	28.13
23	A	877	812	40.46
24	A	773	715	44.57
25	A	573	530	8.05
26	A	398	369	1.66
27	A	70	65	0.78

Unscaled Zero Point Vibrational Energy (zpe) 19609.1 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 18142.4 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 BLYP/STO-3G

A	B	C
0.58893	0.06449	0.05812

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.663
C2	0.000	1.370	-0.499
C3	0.000	-1.370	-0.499
C4	0.000	2.673	-0.130
C5	-0.000	-2.673	-0.130
H6	-0.000	1.089	-1.571
H7	0.000	-1.089	-1.571
H8	-0.000	3.476	-0.886
H9	0.000	2.993	0.926
H10	0.000	-3.476	-0.886
H11	-0.000	-2.993	0.926

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7971	1.7971	2.7885	2.7885	2.4852	2.4852	3.8055	3.0046	3.8055	3.0046
C2	1.7971		2.7409	1.3545	4.0608	1.1078	2.6827	2.1407	2.1601	4.8618	4.5905
C3	1.7971	2.7409		4.0608	1.3545	2.6827	1.1078	4.8618	4.5905	2.1407	2.1601
C4	2.7885	1.3545	4.0608		5.3470	2.1420	4.0291	1.1028	1.1033	6.1958	5.7641
C5	2.7885	4.0608	1.3545	5.3470		4.0291	2.1420	6.1958	5.7641	1.1028	1.1033
H6	2.4852	1.1078	2.6827	2.1420	4.0291		2.1780	2.4833	3.1404	4.6160	4.7853
H7	2.4852	2.6827	1.1078	4.0291	2.1420	2.1780		4.6160	4.7853	2.4833	3.1404
H8	3.8055	2.1407	4.8618	1.1028	6.1958	2.4833	4.6160		1.8757	6.9519	6.7180
H9	3.0046	2.1601	4.5905	1.1033	5.7641	3.1404	4.7853	1.8757		6.7180	5.9860
H10	3.8055	4.8618	2.1407	6.1958	1.1028	4.6160	2.4833	6.9519	6.7180		1.8757
H11	3.0046	4.5905	2.1601	5.7641	1.1033	4.7853	3.1404	6.7180	5.9860	1.8757

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	123.849	S1	C2	H6	115.586
S1	C3	C5	123.849	S1	C3	H7	115.586
C2	S1	C3	99.390	C2	C4	H8	120.844
C2	C4	H9	122.680	C3	C5	H10	120.844
C3	C5	H11	122.680	C4	C2	H6	120.566
C5	C3	H7	120.566	H8	C4	H9	116.476
H10	C5	H11	116.476

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.251
2	C	-0.174
3	C	-0.174
4	C	-0.173
5	C	-0.173
6	H	0.078
7	H	0.078
8	H	0.074
9	H	0.070
10	H	0.074
11	H	0.070

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	-0.433	0.433
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.612	0.000	0.000
y	0.000	-34.435	0.000
z	0.000	0.000	-32.652

Traceless
	x	y	z
x	-3.068	0.000	0.000
y	0.000	0.197	0.000
z	0.000	0.000	2.871

Polar
3z²-r²	5.742
x²-y²	-2.177
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	0.957	0.000	0.000
y	0.000	11.721	0.000
z	0.000	0.000	4.177

<r²> (average value of r²) Å²

<r²>	192.800
(<r²>)^1/2	13.885

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-547.727546
Energy at 298.15K	-547.732553
HF Energy	-547.727546
Nuclear repulsion energy	197.449764

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 BLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3441	3183	0.32
2	A	3440	3182	0.19
3	A	3334	3084	1.71
4	A	3328	3079	0.06
5	A	3295	3049	20.31
6	A	3291	3045	33.86
7	A	1731	1601	54.55
8	A	1723	1594	19.72
9	A	1522	1408	6.23
10	A	1505	1393	21.68
11	A	1370	1268	1.21
12	A	1353	1251	9.58
13	A	1104	1022	24.40
14	A	1082	1001	1.86
15	A	1034	957	4.30
16	A	1032	955	24.67
17	A	886	819	19.86
18	A	871	806	22.06
19	A	778	720	26.60
20	A	742	686	3.86
21	A	607	562	1.69
22	A	583	539	6.87
23	A	484	448	1.45
24	A	373	345	0.13
25	A	222	205	0.60
26	A	133	123	1.12
27	A	71	66	0.61

Unscaled Zero Point Vibrational Energy (zpe) 19666.1 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 18195.0 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 BLYP/STO-3G

A	B	C
0.28182	0.08398	0.06518

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.056	-0.951	-0.002
C2	1.087	0.513	0.148
C3	-1.603	-0.260	0.027
C4	2.421	0.506	-0.081
C5	-2.018	1.023	-0.090
H6	0.582	1.434	0.497
H7	-2.354	-1.066	0.141
H8	3.028	1.413	0.078
H9	2.962	-0.392	-0.425
H10	-1.336	1.877	-0.231
H11	-3.093	1.266	-0.045

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7969	1.7968	2.7796	2.8647	2.4928	2.4165	3.7992	2.9900	3.1603	3.8513
C2	1.7969		2.8009	1.3544	3.1554	1.1063	3.7856	2.1415	2.1603	2.8057	4.2515
C3	1.7968	2.8009		4.0979	1.3543	2.8043	1.1076	4.9245	4.5893	2.1696	2.1345
C4	2.7796	1.3544	4.0979		4.4695	2.1396	5.0324	1.1031	1.1036	4.0022	5.5669
C5	2.8647	3.1554	1.3543	4.4695		2.6969	2.1291	5.0643	5.1885	1.1022	1.1032
H6	2.4928	1.1063	2.8043	2.1396	2.6969		3.8725	2.4819	3.1386	2.0983	3.7188
H7	2.4165	3.7856	1.1076	5.0324	2.1291	3.8725		5.9262	5.3886	3.1369	2.4537
H8	3.7992	2.1415	4.9245	1.1031	5.0643	2.4819	5.9262		1.8756	4.3994	6.1247
H9	2.9900	2.1603	4.5893	1.1036	5.1885	3.1386	5.3886	1.8756		4.8643	6.2901
H10	3.1603	2.8057	2.1696	4.0022	1.1022	2.0983	3.1369	4.3994	4.8643		1.8703
H11	3.8513	4.2515	2.1345	5.5669	1.1032	3.7188	2.4537	6.1247	6.2901	1.8703

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	123.165	S1	C2	H6	116.293
S1	C3	C5	130.246	S1	C3	H7	110.354
C2	S1	C3	102.410	C2	C4	H8	120.901
C2	C4	H9	122.685	C3	C5	H10	123.746
C3	C5	H11	120.246	C4	C2	H6	120.467
C5	C3	H7	119.387	H8	C4	H9	116.412
H10	C5	H11	116.007

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.247
2	C	-0.174
3	C	-0.177
4	C	-0.170
5	C	-0.175
6	H	0.083
7	H	0.079
8	H	0.074
9	H	0.070
10	H	0.068
11	H	0.074

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

	x	y	z	Total
	-0.192	-0.002	0.146	0.241
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.485	0.679	-0.342
y	0.679	-33.238	0.368
z	-0.342	0.368	-36.380

Traceless
	x	y	z
x	1.324	0.679	-0.342
y	0.679	1.695	0.368
z	-0.342	0.368	-3.018

Polar
3z²-r²	-6.036
x²-y²	-0.247
xy	0.679
xz	-0.342
yz	0.368

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

	x	y	z
x	9.573	-0.168	-0.308
y	-0.168	5.171	0.105
z	-0.308	0.105	1.145

<r²> (average value of r²) Å²

<r²>	174.288
(<r²>)^1/2	13.202

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

using model chemistry: BLYP/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: BLYP/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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