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 B97D3/cc-pVTZ

	hartrees
Energy at 0K	-554.165380
Energy at 298.15K
HF Energy	-554.165380
Nuclear repulsion energy	198.279847

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3140	13.75
2	A	3111	3068	6.53
3	A	3096	3053	7.02
4	A	1617	1595	3.68
5	A	1397	1377	8.83
6	A	1290	1272	0.42
7	A	1041	1027	0.26
8	A	946	933	0.00
9	A	853	841	0.00
10	A	700	690	0.47
11	A	601	593	0.00
12	A	399	394	0.53
13	A	171	169	0.19
14	A	34i	34i	0.00
15	B	3185	3140	0.64
16	B	3112	3068	1.84
17	B	3097	3053	0.98
18	B	1594	1572	167.36
19	B	1389	1369	16.21
20	B	1257	1239	11.37
21	B	1011	997	26.55
22	B	954	940	44.97
23	B	853	841	70.89
24	B	710	700	45.11
25	B	537	530	22.83
26	B	383	377	5.36
27	B	23i	23i	0.11

Unscaled Zero Point Vibrational Energy (zpe) 18215.1 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 17960.1 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 B97D3/cc-pVTZ

A	B	C
0.64325	0.06573	0.05964

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.620
C2	0.000	1.368	-0.490
C3	0.000	-1.368	-0.490
C4	0.001	2.645	-0.098
C5	-0.001	-2.645	-0.098
H6	-0.001	1.098	-1.543
H7	0.001	-1.098	-1.543
H8	0.000	3.440	-0.837
H9	0.001	2.935	0.948
H10	-0.000	-3.440	-0.837
H11	-0.001	-2.935	0.948

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7613	1.7613	2.7409	2.7409	2.4261	2.4261	3.7355	2.9530	3.7355	2.9530
C2	1.7613		2.7356	1.3358	4.0319	1.0875	2.6819	2.1007	2.1265	4.8199	4.5364
C3	1.7613	2.7356		4.0319	1.3358	2.6819	1.0875	4.8199	4.5364	2.1007	2.1265
C4	2.7409	1.3358	4.0319		5.2901	2.1164	4.0126	1.0849	1.0859	6.1293	5.6770
C5	2.7409	4.0319	1.3358	5.2901		4.0126	2.1164	6.1293	5.6770	1.0849	1.0859
H6	2.4261	1.0875	2.6819	2.1164	4.0126		2.1969	2.4453	3.0949	4.5926	4.7406
H7	2.4261	2.6819	1.0875	4.0126	2.1164	2.1969		4.5926	4.7406	2.4453	3.0949
H8	3.7355	2.1007	4.8199	1.0849	6.1293	2.4453	4.5926		1.8553	6.8791	6.6195
H9	2.9530	2.1265	4.5364	1.0859	5.6770	3.0949	4.7406	1.8553		6.6195	5.8694
H10	3.7355	4.8199	2.1007	6.1293	1.0849	4.5926	2.4453	6.8791	6.6195		1.8553
H11	2.9530	4.5364	2.1265	5.6770	1.0859	4.7406	3.0949	6.6195	5.8694	1.8553

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	123.923	S1	C2	H6	114.708
S1	C3	C5	123.923	S1	C3	H7	114.708
C2	S1	C3	101.901	C2	C4	H8	120.057
C2	C4	H9	122.498	C3	C5	H10	120.057
C3	C5	H11	122.498	C4	C2	H6	121.369
C5	C3	H7	121.369	H8	C4	H9	117.446
H10	C5	H11	117.446

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	S	0.096
2	C	-0.106
3	C	-0.106
4	C	-0.266
5	C	-0.266
6	H	0.109
7	H	0.109
8	H	0.113
9	H	0.102
10	H	0.113
11	H	0.102

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	-1.035	1.035
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.025	0.001	0.000
y	0.001	-34.285	0.000
z	0.000	0.000	-35.277

Traceless
	x	y	z
x	-7.244	0.001	0.000
y	0.001	4.365	0.000
z	0.000	0.000	2.878

Polar
3z²-r²	5.756
x²-y²	-7.739
xy	0.001
xz	0.000
yz	0.000

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

	x	y	z
x	5.425	0.003	0.000
y	0.003	18.519	0.000
z	0.000	0.000	8.622

<r²> (average value of r²) Å²

<r²>	190.042
(<r²>)^1/2	13.786

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-554.166415
Energy at 298.15K	-554.171802
HF Energy	-554.166415
Nuclear repulsion energy	201.431709

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3187	3142	9.11
2	A	3180	3136	7.39
3	A	3117	3074	4.19
4	A	3106	3063	7.06
5	A	3099	3056	2.30
6	A	3091	3047	3.59
7	A	1608	1585	55.10
8	A	1598	1576	35.90
9	A	1398	1378	7.61
10	A	1391	1371	6.60
11	A	1282	1264	1.38
12	A	1267	1249	6.73
13	A	1040	1025	12.79
14	A	1014	999	5.13
15	A	978	964	28.94
16	A	957	944	26.57
17	A	889	877	32.55
18	A	854	842	38.68
19	A	715	705	18.10
20	A	670	660	5.21
21	A	609	600	12.40
22	A	589	581	14.19
23	A	462	456	0.57
24	A	361	356	0.52
25	A	226	223	0.69
26	A	151	148	4.12
27	A	87	86	0.82

Unscaled Zero Point Vibrational Energy (zpe) 18461.6 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 18203.2 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 B97D3/cc-pVTZ

A	B	C
0.27204	0.09000	0.06973

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.029	-0.955	0.010
C2	1.083	0.423	0.313
C3	-1.574	-0.225	-0.011
C4	2.317	0.526	-0.189
C5	-1.893	1.068	-0.131
H6	0.685	1.153	1.014
H7	-2.345	-0.985	0.092
H8	2.969	1.338	0.119
H9	2.712	-0.194	-0.900
H10	-1.149	1.846	-0.268
H11	-2.935	1.372	-0.100

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7617	1.7615	2.7325	2.7944	2.4258	2.3754	3.7298	2.9330	3.0516	3.7701
C2	1.7617		2.7541	1.3355	3.0779	1.0880	3.7125	2.1044	2.1219	2.7108	4.1493
C3	1.7615	2.7541		3.9659	1.3369	2.8375	1.0876	4.8053	4.3765	2.1289	2.1001
C4	2.7325	1.3355	3.9659		4.2448	2.1224	4.9080	1.0860	1.0859	3.7096	5.3196
C5	2.7944	3.0779	1.3369	4.2448		2.8223	2.1136	4.8757	4.8361	1.0847	1.0854
H6	2.4258	1.0880	2.8375	2.1224	2.8223		3.8208	2.4600	3.0962	2.3431	3.7935
H7	2.3754	3.7125	1.0876	4.9080	2.1136	3.8208		5.7988	5.2130	3.0934	2.4374
H8	3.7298	2.1044	4.8053	1.0860	4.8757	2.4600	5.7988		1.8575	4.1675	5.9074
H9	2.9330	2.1219	4.3765	1.0859	4.8361	3.0962	5.2130	1.8575		4.4123	5.9138
H10	3.0516	2.7108	2.1289	3.7096	1.0847	2.3431	3.0934	4.1675	4.4123		1.8543
H11	3.7701	4.1493	2.1001	5.3196	1.0854	3.7935	2.4374	5.9074	5.9138	1.8543

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	123.247	S1	C2	H6	114.626
S1	C3	C5	128.283	S1	C3	H7	110.734
C2	S1	C3	102.833	C2	C4	H8	120.354
C2	C4	H9	122.061	C3	C5	H10	122.736
C3	C5	H11	119.861	C4	C2	H6	121.937
C5	C3	H7	120.982	H8	C4	H9	117.577
H10	C5	H11	117.401

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	S	0.056
2	C	-0.108
3	C	-0.109
4	C	-0.247
5	C	-0.268
6	H	0.119
7	H	0.113
8	H	0.113
9	H	0.110
10	H	0.108
11	H	0.113

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

	x	y	z	Total
	-0.081	0.795	0.184	0.820
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.592	1.492	-0.668
y	1.492	-37.181	1.051
z	-0.668	1.051	-40.590

Traceless
	x	y	z
x	5.293	1.492	-0.668
y	1.492	-0.090	1.051
z	-0.668	1.051	-5.203

Polar
3z²-r²	-10.407
x²-y²	3.589
xy	1.492
xz	-0.668
yz	1.051

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

	x	y	z
x	14.968	-0.195	-0.540
y	-0.195	10.214	0.198
z	-0.540	0.198	6.145

<r²> (average value of r²) Å²

<r²>	167.618
(<r²>)^1/2	12.947

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

using model chemistry: B97D3/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: B97D3/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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