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 PBEPBE/6-31G**

	hartrees
Energy at 0K	-553.774004
Energy at 298.15K	-553.778876
Nuclear repulsion energy	197.272786

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 PBEPBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3196	3152	8.36
2	A	3113	3071	2.81
3	A	3101	3059	6.90
4	A	1633	1610	4.94
5	A	1385	1366	8.55
6	A	1274	1256	0.07
7	A	1030	1016	0.93
8	A	942	929	0.33
9	A	837	825	2.48
10	A	707	697	0.14
11	A	598	590	0.95
12	A	395	390	1.00
13	A	171	169	0.10
14	A	40	39	0.01
15	A	3196	3153	0.86
16	A	3114	3071	1.86
17	A	3102	3059	0.31
18	A	1610	1588	137.09
19	A	1379	1360	7.76
20	A	1244	1227	12.64
21	A	1000	987	26.54
22	A	945	932	58.03
23	A	837	826	66.26
24	A	719	709	36.20
25	A	536	528	19.44
26	A	380	375	3.60
27	A	33	33	0.60

Unscaled Zero Point Vibrational Energy (zpe) 18258.0 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 18007.9 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 PBEPBE/6-31G**

A	B	C
0.62187	0.06532	0.05932

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.633
C2	0.000	1.370	-0.488
C3	0.000	-1.370	-0.488
C4	0.208	2.644	-0.113
C5	-0.208	-2.644	-0.113
H6	-0.220	1.110	-1.529
H7	0.220	-1.110	-1.529
H8	0.155	3.447	-0.852
H9	0.423	2.926	0.921
H10	-0.155	-3.447	-0.852
H11	-0.423	-2.926	0.921

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7700	1.7700	2.7549	2.7549	2.4401	2.4401	3.7559	2.9709	3.7559	2.9709
C2	1.7700		2.7408	1.3438	4.0372	1.0960	2.6991	2.1136	2.1412	4.8332	4.5417
C3	1.7700	2.7408		4.0372	1.3438	2.6991	1.0960	4.8332	4.5417	2.1136	2.1412
C4	2.7549	1.3438	4.0372		5.3043	2.1313	4.0123	1.0922	1.0933	6.1460	5.7006
C5	2.7549	4.0372	1.3438	5.3043		4.0123	2.1313	6.1460	5.7006	1.0922	1.0933
H6	2.4401	1.0960	2.6991	2.1313	4.0123		2.2629	2.4616	3.1173	4.6070	4.7263
H7	2.4401	2.6991	1.0960	4.0123	2.1313	2.2629		4.6070	4.7263	2.4616	3.1173
H8	3.7559	2.1136	4.8332	1.0922	6.1460	2.4616	4.6070		1.8670	6.9001	6.6403
H9	2.9709	2.1412	4.5417	1.0933	5.7006	3.1173	4.7263	1.8670		6.6403	5.9137
H10	3.7559	4.8332	2.1136	6.1460	1.0922	4.6070	2.4616	6.9001	6.6403		1.8670
H11	2.9709	4.5417	2.1412	5.7006	1.0933	4.7263	3.1173	6.6403	5.9137	1.8670

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	123.869	S1	C2	H6	114.677
S1	C3	C5	123.869	S1	C3	H7	114.677
C2	S1	C3	101.472	C2	C4	H8	120.018
C2	C4	H9	122.620	C3	C5	H10	120.018
C3	C5	H11	122.620	C4	C2	H6	121.423
C5	C3	H7	121.423	H8	C4	H9	117.359
H10	C5	H11	117.359

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G** Charges (e)

Number	Element	Mulliken
1	S	0.237
2	C	-0.237
3	C	-0.237
4	C	-0.268
5	C	-0.268
6	H	0.137
7	H	0.137
8	H	0.125
9	H	0.125
10	H	0.125
11	H	0.125

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	-1.149	1.149
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.408	0.529	0.000
y	0.529	-32.933	0.000
z	0.000	0.000	-34.984

Traceless
	x	y	z
x	-7.450	0.529	0.000
y	0.529	5.263	0.000
z	0.000	0.000	2.187

Polar
3z²-r²	4.374
x²-y²	-8.475
xy	0.529
xz	0.000
yz	0.000

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

	x	y	z
x	4.092	1.147	0.000
y	1.147	16.992	0.000
z	0.000	0.000	7.710

<r²> (average value of r²) Å²

<r²>	190.792
(<r²>)^1/2	13.813

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-553.775154
Energy at 298.15K	-553.780474
HF Energy	-553.775154
Nuclear repulsion energy	200.479849

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 PBEPBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	3151	6.09
2	A	3193	3149	4.77
3	A	3123	3080	3.53
4	A	3109	3066	4.32
5	A	3103	3060	1.28
6	A	3096	3054	2.11
7	A	1621	1599	45.32
8	A	1611	1589	29.16
9	A	1381	1362	3.07
10	A	1379	1360	7.73
11	A	1265	1247	1.69
12	A	1249	1232	7.98
13	A	1027	1013	13.09
14	A	999	985	9.70
15	A	965	952	26.49
16	A	946	933	35.94
17	A	870	858	31.35
18	A	836	824	36.33
19	A	723	713	13.36
20	A	680	670	4.52
21	A	606	597	11.58
22	A	587	579	12.69
23	A	456	449	0.65
24	A	355	350	0.55
25	A	216	213	1.01
26	A	153	151	4.56
27	A	94	93	1.04

Unscaled Zero Point Vibrational Energy (zpe) 18417.0 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 18164.7 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 PBEPBE/6-31G**

A	B	C
0.26681	0.08970	0.06933

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.026	-0.965	0.004
C2	1.084	0.417	0.323
C3	-1.580	-0.222	-0.006
C4	2.321	0.533	-0.189
C5	-1.888	1.081	-0.137
H6	0.685	1.137	1.048
H7	-2.362	-0.978	0.122
H8	2.978	1.345	0.134
H9	2.718	-0.177	-0.920
H10	-1.131	1.852	-0.300
H11	-2.931	1.402	-0.088

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7695	1.7700	2.7473	2.8050	2.4373	2.3913	3.7504	2.9536	3.0601	3.7890
C2	1.7695		2.7597	1.3439	3.0794	1.0967	3.7236	2.1174	2.1375	2.7111	4.1546
C3	1.7700	2.7597		3.9782	1.3451	2.8440	1.0955	4.8223	4.3951	2.1423	2.1140
C4	2.7473	1.3439	3.9782		4.2449	2.1384	4.9311	1.0933	1.0933	3.6971	5.3249
C5	2.8050	3.0794	1.3451	4.2449		2.8328	2.1293	4.8806	4.8386	1.0928	1.0928
H6	2.4373	1.0967	2.8440	2.1384	2.8328		3.8231	2.4774	3.1198	2.3714	3.7996
H7	2.3913	3.7236	1.0955	4.9311	2.1293	3.8231		5.8239	5.2481	3.1155	2.4568
H8	3.7504	2.1174	4.8223	1.0933	4.8806	2.4774	5.8239		1.8691	4.1627	5.9138
H9	2.9536	2.1375	4.3951	1.0933	4.8386	3.1198	5.2481	1.8691		4.3948	5.9247
H10	3.0601	2.7111	2.1423	3.6971	1.0928	2.3714	3.1155	4.1627	4.3948		1.8678
H11	3.7890	4.1546	2.1140	5.3249	1.0928	3.7996	2.4568	5.9138	5.9247	1.8678

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	123.291	S1	C2	H6	114.452
S1	C3	C5	127.917	S1	C3	H7	110.930
C2	S1	C3	102.465	C2	C4	H8	120.288
C2	C4	H9	122.228	C3	C5	H10	122.653
C3	C5	H11	119.909	C4	C2	H6	122.042
C5	C3	H7	121.151	H8	C4	H9	117.475
H10	C5	H11	117.437

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G** Charges (e)

Number	Element	Mulliken
1	S	0.209
2	C	-0.242
3	C	-0.251
4	C	-0.249
5	C	-0.258
6	H	0.145
7	H	0.144
8	H	0.126
9	H	0.131
10	H	0.122
11	H	0.123

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

	x	y	z	Total
	-0.107	0.936	0.222	0.968
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.522	1.469	-0.772
y	1.469	-36.692	1.079
z	-0.772	1.079	-40.111

Traceless
	x	y	z
x	5.879	1.469	-0.772
y	1.469	-0.375	1.079
z	-0.772	1.079	-5.504

Polar
3z²-r²	-11.008
x²-y²	4.169
xy	1.469
xz	-0.772
yz	1.079

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

	x	y	z
x	13.643	-0.036	-0.724
y	-0.036	9.124	0.259
z	-0.724	0.259	4.802

<r²> (average value of r²) Å²

<r²>	168.160
(<r²>)^1/2	12.968

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

using model chemistry: PBEPBE/6-31G**

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: PBEPBE/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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