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/cc-pVDZ

	hartrees
Energy at 0K	-553.795452
Energy at 298.15K	-553.800344
Nuclear repulsion energy	196.938130

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3187	3169	5.71
2	A	3097	3079	2.39
3	A	3084	3066	6.68
4	A	1621	1612	4.23
5	A	1353	1345	7.26
6	A	1248	1241	0.63
7	A	1013	1007	0.97
8	A	928	923	0.00
9	A	828	823	0.00
10	A	703	699	0.32
11	A	594	591	0.00
12	A	395	393	0.67
13	A	168	167	0.16
14	A	58	58	0.00
15	A	3188	3169	0.10
16	A	3099	3081	0.61
17	A	3085	3067	0.18
18	A	1596	1587	167.02
19	A	1349	1341	5.15
20	A	1219	1212	14.16
21	A	984	978	31.22
22	A	936	931	47.37
23	A	829	824	58.08
24	A	719	715	42.35
25	A	529	526	20.71
26	A	375	373	4.70
27	A	35	35	0.18

Unscaled Zero Point Vibrational Energy (zpe) 18109.2 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 18004.2 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 PBEPBE/cc-pVDZ

A	B	C
0.62941	0.06508	0.05898

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.627
C2	0.000	1.371	-0.493
C3	0.000	-1.371	-0.493
C4	0.001	2.660	-0.101
C5	-0.001	-2.660	-0.101
H6	-0.001	1.092	-1.560
H7	0.001	-1.092	-1.560
H8	0.000	3.460	-0.854
H9	0.001	2.955	0.959
H10	-0.000	-3.460	-0.854
H11	-0.001	-2.955	0.959

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7706	1.7706	2.7576	2.7576	2.4448	2.4448	3.7638	2.9735	3.7638	2.9735
C2	1.7706		2.7428	1.3464	4.0500	1.1030	2.6850	2.1197	2.1481	4.8450	4.5634
C3	1.7706	2.7428		4.0500	1.3464	2.6850	1.1030	4.8450	4.5634	2.1197	2.1481
C4	2.7576	1.3464	4.0500		5.3193	2.1411	4.0257	1.0988	1.1001	6.1659	5.7138
C5	2.7576	4.0500	1.3464	5.3193		4.0257	2.1411	6.1659	5.7138	1.0988	1.1001
H6	2.4448	1.1030	2.6850	2.1411	4.0257		2.1848	2.4707	3.1324	4.6069	4.7670
H7	2.4448	2.6850	1.1030	4.0257	2.1411	2.1848		4.6069	4.7670	2.4707	3.1324
H8	3.7638	2.1197	4.8450	1.0988	6.1659	2.4707	4.6069		1.8816	6.9202	6.6662
H9	2.9735	2.1481	4.5634	1.1001	5.7138	3.1324	4.7670	1.8816		6.6662	5.9100
H10	3.7638	4.8450	2.1197	6.1659	1.0988	4.6069	2.4707	6.9202	6.6662		1.8816
H11	2.9735	4.5634	2.1481	5.7138	1.1001	4.7670	3.1324	6.6662	5.9100	1.8816

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	123.851	S1	C2	H6	114.587
S1	C3	C5	123.851	S1	C3	H7	114.587
C2	S1	C3	101.523	C2	C4	H8	119.847
C2	C4	H9	122.486	C3	C5	H10	119.847
C3	C5	H11	122.486	C4	C2	H6	121.562
C5	C3	H7	121.562	H8	C4	H9	117.667
H10	C5	H11	117.667

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.117
2	C	-0.162
3	C	-0.162
4	C	-0.004
5	C	-0.004
6	H	0.036
7	H	0.036
8	H	0.039
9	H	0.033
10	H	0.039
11	H	0.033

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	-0.990	0.990
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.915	0.001	0.000
y	0.001	-33.977	0.000
z	0.000	0.000	-35.079

Traceless
	x	y	z
x	-7.387	0.001	0.000
y	0.001	4.520	0.000
z	0.000	0.000	2.867

Polar
3z²-r²	5.734
x²-y²	-7.938
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	3.873	0.003	0.000
y	0.003	17.917	0.000
z	0.000	0.000	8.117

<r²> (average value of r²) Å²

<r²>	191.846
(<r²>)^1/2	13.851

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-553.795839
Energy at 298.15K	-553.801134
HF Energy	-553.795839
Nuclear repulsion energy	199.974019

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3187	3169	4.32
2	A	3184	3166	3.29
3	A	3109	3091	2.51
4	A	3094	3076	3.84
5	A	3087	3069	1.20
6	A	3080	3062	1.71
7	A	1608	1599	55.81
8	A	1600	1590	32.94
9	A	1351	1343	4.20
10	A	1348	1340	5.60
11	A	1244	1237	1.24
12	A	1225	1218	8.99
13	A	1011	1005	14.24
14	A	983	977	9.10
15	A	952	946	24.56
16	A	936	930	32.06
17	A	863	858	25.56
18	A	829	824	31.96
19	A	721	717	15.89
20	A	678	674	5.04
21	A	598	594	10.34
22	A	579	576	13.08
23	A	453	451	0.52
24	A	351	349	0.45
25	A	210	209	0.65
26	A	153	152	4.00
27	A	91	91	0.75

Unscaled Zero Point Vibrational Energy (zpe) 18261.6 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 18155.7 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/cc-pVDZ

A	B	C
0.26941	0.08870	0.06875

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.031	-0.959	0.007
C2	1.086	0.431	0.309
C3	-1.583	-0.229	-0.005
C4	2.336	0.526	-0.184
C5	-1.909	1.072	-0.136
H6	0.674	1.179	1.008
H7	-2.358	-1.003	0.117
H8	2.992	1.351	0.131
H9	2.743	-0.212	-0.891
H10	-1.158	1.859	-0.293
H11	-2.965	1.375	-0.092

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7714	1.7712	2.7489	2.8127	2.4469	2.3921	3.7576	2.9529	3.0734	3.7996
C2	1.7714		2.7672	1.3466	3.0955	1.1036	3.7360	2.1234	2.1441	2.7270	4.1792
C3	1.7712	2.7672		3.9945	1.3477	2.8467	1.1025	4.8416	4.4153	2.1501	2.1196
C4	2.7489	1.3466	3.9945		4.2802	2.1466	4.9460	1.1000	1.1002	3.7405	5.3692
C5	2.8127	3.0955	1.3477	4.2802		2.8279	2.1379	4.9164	4.8850	1.0995	1.0994
H6	2.4469	1.1036	2.8467	2.1466	2.8279		3.8407	2.4839	3.1337	2.3481	3.8074
H7	2.3921	3.7360	1.1025	4.9460	2.1379	3.8407		5.8451	5.2596	3.1304	2.4632
H8	3.7576	2.1234	4.8416	1.1000	4.9164	2.4839	5.8451		1.8842	4.2021	5.9613
H9	2.9529	2.1441	4.4153	1.1002	4.8850	3.1337	5.2596	1.8842		4.4568	5.9784
H10	3.0734	2.7270	2.1501	3.7405	1.0995	2.3481	3.1304	4.2021	4.4568		1.8818
H11	3.7996	4.1792	2.1196	5.3692	1.0994	3.8074	2.4632	5.9613	5.9784	1.8818

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	123.095	S1	C2	H6	114.661
S1	C3	C5	128.283	S1	C3	H7	110.530
C2	S1	C3	102.727	C2	C4	H8	120.098
C2	C4	H9	122.070	C3	C5	H10	122.622
C3	C5	H11	119.683	C4	C2	H6	122.035
C5	C3	H7	121.186	H8	C4	H9	117.822
H10	C5	H11	117.695

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.085
2	C	-0.166
3	C	-0.159
4	C	0.009
5	C	-0.004
6	H	0.045
7	H	0.044
8	H	0.040
9	H	0.036
10	H	0.035
11	H	0.035

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

	x	y	z	Total
	-0.101	0.740	0.204	0.774
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.329	1.403	-0.692
y	1.403	-36.803	1.022
z	-0.692	1.022	-40.513

Traceless
	x	y	z
x	5.329	1.403	-0.692
y	1.403	0.118	1.022
z	-0.692	1.022	-5.446

Polar
3z²-r²	-10.893
x²-y²	3.474
xy	1.403
xz	-0.692
yz	1.022

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

	x	y	z
x	14.414	-0.098	-0.663
y	-0.098	9.423	0.314
z	-0.663	0.314	4.799

<r²> (average value of r²) Å²

<r²>	169.538
(<r²>)^1/2	13.021

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

using model chemistry: PBEPBE/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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