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/cc-pVTZ

	hartrees
Energy at 0K	-554.270577
Energy at 298.15K	-554.275538
Nuclear repulsion energy	198.621173

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3230	3122	9.19
2	A	3162	3056	5.15
3	A	3144	3039	4.12
4	A	1662	1606	3.57
5	A	1429	1381	9.30
6	A	1319	1275	0.23
7	A	1065	1030	0.17
8	A	713	690	0.45
9	A	405	391	0.53
10	A	176	170	0.18
11	A	980	947	0.00
12	A	904	874	0.00
13	A	619	598	0.00
14	A	22	21	0.00
15	A	987	954	42.38
16	A	905	875	79.60
17	A	557	539	23.03
18	A	12	12	0.09
19	A	3230	3122	0.52
20	A	3161	3055	1.47
21	A	3144	3039	0.32
22	A	1639	1584	162.29
23	A	1421	1373	12.50
24	A	1286	1243	13.25
25	A	1034	999	25.08
26	A	723	699	46.28
27	A	389	376	4.98

Unscaled Zero Point Vibrational Energy (zpe) 18658.1 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 18034.9 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/cc-pVTZ

A	B	C
0.64201	0.06597	0.05982

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
S1	0.000	0.623
C2	1.368	-0.489
C3	-1.368	-0.489
C4	2.639	-0.102
C5	-2.639	-0.102
H6	1.101	-1.538
H7	-1.101	-1.538
H8	3.431	-0.837
H9	2.930	0.940
H10	-3.431	-0.837
H11	-2.930	0.940

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7631	1.7631	2.7365	2.7365	2.4256	2.4256	3.7284	2.9471	3.7284	2.9471
C2	1.7631		2.7367	1.3281	4.0258	1.0829	2.6834	2.0915	2.1167	4.8117	4.5296
C3	1.7631	2.7367		4.0258	1.3281	2.6834	1.0829	4.8117	4.5296	2.0915	2.1167
C4	2.7365	1.3281	4.0258		5.2776	2.1042	4.0064	1.0806	1.0817	6.1138	5.6654
C5	2.7365	4.0258	1.3281	5.2776		4.0064	2.1042	6.1138	5.6654	1.0806	1.0817
H6	2.4256	1.0829	2.6834	2.1042	4.0064		2.2025	2.4327	3.0800	4.5859	4.7321
H7	2.4256	2.6834	1.0829	4.0064	2.1042	2.2025		4.5859	4.7321	2.4327	3.0800
H8	3.7284	2.0915	4.8117	1.0806	6.1138	2.4327	4.5859		1.8462	6.8614	6.6042
H9	2.9471	2.1167	4.5296	1.0817	5.6654	3.0800	4.7321	1.8462		6.6042	5.8599
H10	3.7284	4.8117	2.0915	6.1138	1.0806	4.5859	2.4327	6.8614	6.6042		1.8462
H11	2.9471	4.5296	2.1167	5.6654	1.0817	4.7321	3.0800	6.6042	5.8599	1.8462

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	123.960	S1	C2	H6	114.812
S1	C3	C5	123.960	S1	C3	H7	114.812
C2	S1	C3	101.815	C2	C4	H8	120.179
C2	C4	H9	122.563	C3	C5	H10	120.179
C3	C5	H11	122.563	C4	C2	H6	121.228
C5	C3	H7	121.228	H8	C4	H9	117.258
H10	C5	H11	117.258

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken	ESP
1	S	0.089	-0.051
2	C	-0.108	-0.058
3	C	-0.108	-0.058
4	C	-0.289	-0.446
5	C	-0.289	-0.446
6	H	0.118	0.148
7	H	0.118	0.148
8	H	0.122	0.167
9	H	0.113	0.215
10	H	0.122	0.167
11	H	0.113	0.215

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	0.000	0.000	-1.033	1.033

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.400	0.000	0.000
y	0.000	-34.246	0.000
z	0.000	0.000	-35.553

Traceless
	x	y	z
x	-7.501	0.000	0.000
y	0.000	4.730	0.000
z	0.000	0.000	2.770

Polar
3z²-r²	5.541
x²-y²	-8.154
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	5.361	0.000	0.000
y	0.000	17.857	0.000
z	0.000	0.000	8.441

<r²> (average value of r²) Å²

<r²>	189.621
(<r²>)^1/2	13.770

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-554.270986
Energy at 298.15K	-554.276449
HF Energy	-554.270986
Nuclear repulsion energy	201.643306

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3231	3123	6.73
2	A	3226	3118	4.81
3	A	3164	3059	2.68
4	A	3156	3051	5.18
5	A	3146	3041	1.34
6	A	3139	3034	1.99
7	A	1653	1598	51.64
8	A	1643	1588	35.37
9	A	1429	1381	6.73
10	A	1423	1376	6.08
11	A	1311	1267	1.63
12	A	1294	1251	7.81
13	A	1063	1028	11.97
14	A	1036	1001	7.91
15	A	1003	969	22.66
16	A	991	958	27.35
17	A	939	908	35.98
18	A	904	874	43.36
19	A	731	706	18.11
20	A	682	659	4.69
21	A	625	604	13.29
22	A	606	585	14.48
23	A	467	451	0.66
24	A	365	353	0.46
25	A	214	207	0.81
26	A	152	147	3.94
27	A	87	85	0.97

Unscaled Zero Point Vibrational Energy (zpe) 18839.1 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 18209.9 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/cc-pVTZ

A	B	C
0.27364	0.08981	0.06974

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.030	-0.953	0.014
C2	1.091	0.424	0.315
C3	-1.574	-0.222	-0.018
C4	2.313	0.525	-0.196
C5	-1.900	1.062	-0.127
H6	0.707	1.152	1.019
H7	-2.339	-0.984	0.068
H8	2.968	1.332	0.105
H9	2.700	-0.191	-0.908
H10	-1.167	1.846	-0.243
H11	-2.940	1.357	-0.110

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7639	1.7627	2.7273	2.7936	2.4280	2.3702	3.7223	2.9258	3.0551	3.7647
C2	1.7639		2.7622	1.3279	3.0905	1.0834	3.7163	2.0950	2.1124	2.7262	4.1598
C3	1.7627	2.7622		3.9619	1.3292	2.8570	1.0832	4.8015	4.3658	2.1202	2.0903
C4	2.7273	1.3279	3.9619		4.2480	2.1095	4.8978	1.0816	1.0816	3.7226	5.3195
C5	2.7936	3.0905	1.3292	4.2480		2.8493	2.1010	4.8812	4.8315	1.0805	1.0812
H6	2.4280	1.0834	2.8570	2.1095	2.8493		3.8394	2.4458	3.0809	2.3633	3.8233
H7	2.3702	3.7163	1.0832	4.8978	2.1010	3.8394		5.7902	5.1939	3.0791	2.4231
H8	3.7223	2.0950	4.8015	1.0816	4.8812	2.4458	5.7902		1.8482	4.1810	5.9121
H9	2.9258	2.1124	4.3658	1.0816	4.8315	3.0809	5.1939	1.8482		4.4212	5.9032
H10	3.0551	2.7262	2.1202	3.7226	1.0805	2.3633	3.0791	4.1810	4.4212		1.8446
H11	3.7647	4.1598	2.0903	5.3195	1.0812	3.8233	2.4231	5.9121	5.9032	1.8446

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	123.178	S1	C2	H6	114.912
S1	C3	C5	128.708	S1	C3	H7	110.502
C2	S1	C3	103.118	C2	C4	H8	120.453
C2	C4	H9	122.160	C3	C5	H10	122.924
C3	C5	H11	119.922	C4	C2	H6	121.716
C5	C3	H7	120.790	H8	C4	H9	117.382
H10	C5	H11	117.153

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/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
	-0.070	0.858	0.171	0.878
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.627	1.542	-0.639
y	1.542	-37.450	1.104
z	-0.639	1.104	-40.925

Traceless
	x	y	z
x	5.561	1.542	-0.639
y	1.542	-0.174	1.104
z	-0.639	1.104	-5.387

Polar
3z²-r²	-10.774
x²-y²	3.823
xy	1.542
xz	-0.639
yz	1.104

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

	x	y	z
x	14.445	-0.214	-0.556
y	-0.214	10.030	0.190
z	-0.556	0.190	6.072

<r²> (average value of r²) Å²

<r²>	167.724
(<r²>)^1/2	12.951

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

using model chemistry: B3LYP/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: B3LYP/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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