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 HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-553.941182
Energy at 298.15K	-553.946186
HF Energy	-553.941182
Nuclear repulsion energy	199.517024

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 HSEh1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3255	3128	5.97
2	A	3177	3053	3.48
3	A	3162	3039	4.37
4	A	1677	1612	3.82
5	A	1422	1367	8.94
6	A	1313	1262	0.40
7	A	1062	1021	0.30
8	A	981	943	0.00
9	A	904	869	0.00
10	A	733	704	0.36
11	A	623	599	0.00
12	A	410	394	0.58
13	A	175	169	0.19
14	A	33	31	0.00
15	B	3255	3128	0.28
16	B	3177	3054	1.29
17	B	3162	3039	0.00
18	B	1654	1589	171.26
19	B	1416	1361	6.37
20	B	1278	1228	12.36
21	B	1029	989	28.29
22	B	990	951	42.63
23	B	904	869	84.38
24	B	751	722	42.88
25	B	560	538	24.00
26	B	386	371	5.08
27	B	12	11	0.08

Unscaled Zero Point Vibrational Energy (zpe) 18749.6 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 18020.2 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 HSEh1PBE/cc-pVTZ

A	B	C
0.64826	0.06667	0.06045

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.618
C2	0.000	1.357	-0.486
C3	0.000	-1.357	-0.486
C4	0.003	2.627	-0.100
C5	-0.003	-2.627	-0.100
H6	-0.003	1.090	-1.537
H7	0.003	-1.090	-1.537
H8	0.003	3.417	-0.838
H9	0.006	2.916	0.943
H10	-0.003	-3.417	-0.838
H11	-0.006	-2.916	0.943

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7496	1.7496	2.7230	2.7230	2.4151	2.4151	3.7146	2.9344	3.7146	2.9344
C2	1.7496		2.7144	1.3268	4.0024	1.0846	2.6632	2.0900	2.1152	4.7875	4.5062
C3	1.7496	2.7144		4.0024	1.3268	2.6632	1.0846	4.7875	4.5062	2.0900	2.1152
C4	2.7230	1.3268	4.0024		5.2532	2.1040	3.9846	1.0815	1.0828	6.0888	5.6402
C5	2.7230	4.0024	1.3268	5.2532		3.9846	2.1040	6.0888	5.6402	1.0815	1.0828
H6	2.4151	1.0846	2.6632	2.1040	3.9846		2.1796	2.4304	3.0804	4.5612	4.7119
H7	2.4151	2.6632	1.0846	3.9846	2.1040	2.1796		4.5612	4.7119	2.4304	3.0804
H8	3.7146	2.0900	4.7875	1.0815	6.0888	2.4304	4.5612		1.8502	6.8348	6.5794
H9	2.9344	2.1152	4.5062	1.0828	5.6402	3.0804	4.7119	1.8502		6.5794	5.8327
H10	3.7146	4.7875	2.0900	6.0888	1.0815	4.5612	2.4304	6.8348	6.5794		1.8502
H11	2.9344	4.5062	2.1152	5.6402	1.0828	4.7119	3.0804	6.5794	5.8327	1.8502

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	123.954	S1	C2	H6	114.858
S1	C3	C5	123.954	S1	C3	H7	114.858
C2	S1	C3	101.739	C2	C4	H8	120.073
C2	C4	H9	122.437	C3	C5	H10	120.073
C3	C5	H11	122.437	C4	C2	H6	121.187
C5	C3	H7	121.187	H8	C4	H9	117.490
H10	C5	H11	117.490

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	S	0.077
2	C	-0.113
3	C	-0.113
4	C	-0.286
5	C	-0.286
6	H	0.117
7	H	0.117
8	H	0.127
9	H	0.116
10	H	0.127
11	H	0.116

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	-1.106	1.106
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.274	0.011	0.000
y	0.011	-33.780	0.000
z	0.000	0.000	-35.143

Traceless
	x	y	z
x	-7.813	0.011	0.000
y	0.011	4.929	0.000
z	0.000	0.000	2.884

Polar
3z²-r²	5.768
x²-y²	-8.494
xy	0.011
xz	0.000
yz	0.000

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

	x	y	z
x	5.377	0.016	0.000
y	0.016	17.758	0.000
z	0.000	0.000	8.368

<r²> (average value of r²) Å²

<r²>	187.761
(<r²>)^1/2	13.703

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-553.941814
Energy at 298.15K	-553.947324
HF Energy	-553.941814
Nuclear repulsion energy	202.764952

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 HSEh1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3252	3125	4.91
2	A	3250	3123	3.21
3	A	3184	3060	2.15
4	A	3171	3048	4.07
5	A	3162	3039	0.96
6	A	3156	3033	1.36
7	A	1668	1604	52.45
8	A	1658	1594	36.84
9	A	1421	1366	5.76
10	A	1417	1362	5.70
11	A	1304	1253	1.49
12	A	1286	1236	7.11
13	A	1060	1019	11.04
14	A	1030	990	11.22
15	A	1006	967	23.33
16	A	993	954	27.31
17	A	940	903	37.91
18	A	904	869	46.01
19	A	755	726	15.98
20	A	707	679	4.79
21	A	630	606	13.38
22	A	611	587	15.31
23	A	469	450	0.64
24	A	365	351	0.50
25	A	221	212	0.85
26	A	156	150	4.19
27	A	89	85	0.95

Unscaled Zero Point Vibrational Energy (zpe) 18931.7 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 18195.3 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 HSEh1PBE/cc-pVTZ

A	B	C
0.27364	0.09168	0.07086

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.028	-0.953	0.013
C2	1.073	0.419	0.314
C3	-1.561	-0.221	-0.018
C4	2.295	0.524	-0.193
C5	-1.871	1.065	-0.128
H6	0.682	1.145	1.019
H7	-2.336	-0.974	0.071
H8	2.946	1.334	0.111
H9	2.684	-0.193	-0.905
H10	-1.124	1.838	-0.250
H11	-2.908	1.374	-0.108

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7506	1.7496	2.7133	2.7749	2.4168	2.3649	3.7086	2.9111	3.0310	3.7482
C2	1.7506		2.7313	1.3265	3.0473	1.0853	3.6911	2.0941	2.1103	2.6764	4.1165
C3	1.7496	2.7313		3.9311	1.3278	2.8234	1.0845	4.7694	4.3367	2.1180	2.0896
C4	2.7133	1.3265	3.9311		4.2017	2.1108	4.8744	1.0826	1.0828	3.6633	5.2728
C5	2.7749	3.0473	1.3278	4.2017		2.8005	2.1014	4.8307	4.7890	1.0821	1.0821
H6	2.4168	1.0853	2.8234	2.1108	2.8005		3.8077	2.4468	3.0821	2.3137	3.7701
H7	2.3649	3.6911	1.0845	4.8744	2.1014	3.8077		5.7645	5.1734	3.0795	2.4234
H8	3.7086	2.0941	4.7694	1.0826	4.8307	2.4468	5.7645		1.8524	4.1169	5.8585
H9	2.9111	2.1103	4.3367	1.0828	4.7890	3.0821	5.1734	1.8524		4.3650	5.8618
H10	3.0310	2.6764	2.1180	3.6633	1.0821	2.3137	3.0795	4.1169	4.3650		1.8493
H11	3.7482	4.1165	2.0896	5.2728	1.0821	3.7701	2.4234	5.8585	5.8618	1.8493

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	123.119	S1	C2	H6	114.872
S1	C3	C5	128.234	S1	C3	H7	110.921
C2	S1	C3	102.577	C2	C4	H8	120.405
C2	C4	H9	121.978	C3	C5	H10	122.689
C3	C5	H11	119.900	C4	C2	H6	121.815
C5	C3	H7	120.844	H8	C4	H9	117.612
H10	C5	H11	117.409

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	S	0.040
2	C	-0.127
3	C	-0.115
4	C	-0.266
5	C	-0.293
6	H	0.134
7	H	0.127
8	H	0.128
9	H	0.125
10	H	0.119
11	H	0.128

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

	x	y	z	Total
	-0.078	0.879	0.170	0.899
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.162	1.571	-0.692
y	1.571	-37.115	1.137
z	-0.692	1.137	-40.738

Traceless
	x	y	z
x	5.765	1.571	-0.692
y	1.571	-0.165	1.137
z	-0.692	1.137	-5.600

Polar
3z²-r²	-11.200
x²-y²	3.953
xy	1.571
xz	-0.692
yz	1.137

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

	x	y	z
x	14.274	-0.211	-0.548
y	-0.211	9.978	0.177
z	-0.548	0.177	6.070

<r²> (average value of r²) Å²

<r²>	165.332
(<r²>)^1/2	12.858

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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