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 HF/6-31G

	hartrees
Energy at 0K	-552.323794
Energy at 298.15K	-552.329328
Nuclear repulsion energy	196.452037

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 HF/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3423	3091	11.73
2	A	3389	3060	4.62
3	A	3330	3007	0.19
4	A	1833	1655	5.93
5	A	1572	1419	8.44
6	A	1436	1297	6.33
7	A	1168	1055	0.33
8	A	1148	1037	14.42
9	A	1128	1018	51.70
10	A	779	703	14.80
11	A	678	612	14.39
12	A	386	348	0.45
13	A	218	197	0.06
14	A	75	68	0.43
15	A	3423	3090	13.00
16	A	3387	3058	13.59
17	A	3330	3007	9.75
18	A	1821	1644	41.08
19	A	1566	1414	6.05
20	A	1424	1286	43.08
21	A	1160	1047	0.87
22	A	1146	1035	34.55
23	A	1119	1010	90.38
24	A	733	661	5.94
25	A	679	613	22.21
26	A	440	397	0.67
27	A	63	57	3.06

Unscaled Zero Point Vibrational Energy (zpe) 20425.3 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 18442.0 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 HF/6-31G

A	B	C
0.43680	0.06795	0.06249

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

Geometric Data calculated at HF/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.766
C2	0.000	1.402	-0.408
C3	0.000	-1.402	-0.408
C4	0.855	2.403	-0.326
C5	-0.855	-2.403	-0.326
H6	-0.783	1.373	-1.139
H7	0.783	-1.373	-1.139
H8	0.787	3.240	-0.996
H9	1.638	2.428	0.407
H10	-0.787	-3.240	-0.996
H11	-1.638	-2.428	0.407

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8290	1.8290	2.7749	2.7749	2.4757	2.4757	3.7712	2.9509	3.7712	2.9509
C2	1.8290		2.8048	1.3190	3.9014	1.0721	2.9749	2.0838	2.0975	4.7452	4.2448
C3	1.8290	2.8048		3.9014	1.3190	2.9749	1.0721	4.7452	4.2448	2.0838	2.0975
C4	2.7749	1.3190	3.9014		5.1018	2.0995	3.8633	1.0739	1.0728	5.9155	5.4858
C5	2.7749	3.9014	1.3190	5.1018		3.8633	2.0995	5.9155	5.4858	1.0739	1.0728
H6	2.4757	1.0721	2.9749	2.0995	3.8633		3.1612	2.4442	3.0607	4.6151	4.1912
H7	2.4757	2.9749	1.0721	3.8633	2.0995	3.1612		4.6151	4.1912	2.4442	3.0607
H8	3.7712	2.0838	4.7452	1.0739	5.9155	2.4442	4.6151		1.8305	6.6686	6.3226
H9	2.9509	2.0975	4.2448	1.0728	5.4858	3.0607	4.1912	1.8305		6.3226	5.8579
H10	3.7712	4.7452	2.0838	5.9155	1.0739	4.6151	2.4442	6.6686	6.3226		1.8305
H11	2.9509	4.2448	2.0975	5.4858	1.0728	4.1912	3.0607	6.3226	5.8579	1.8305

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	122.816	S1	C2	H6	114.631
S1	C3	C5	122.816	S1	C3	H7	114.631
C2	S1	C3	100.124	C2	C4	H8	120.769
C2	C4	H9	122.215	C3	C5	H10	120.769
C3	C5	H11	122.215	C4	C2	H6	122.482
C5	C3	H7	122.482	H8	C4	H9	117.015
H10	C5	H11	117.015

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG
1	S	0.343	-0.264
2	C	-0.450	0.079
3	C	-0.450	0.079
4	C	-0.299	-0.327
5	C	-0.299	-0.327
6	H	0.209	0.074
7	H	0.209	0.074
8	H	0.179	0.137
9	H	0.189	0.170
10	H	0.179	0.137
11	H	0.189	0.170

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	-1.825	1.825
CHELPG	0.000	0.000	-1.711	1.711
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	6.931	3.892	0.000
y	3.892	13.125	0.000
z	0.000	0.000	6.088

<r²> (average value of r²) Å²

<r²>	186.616
(<r²>)^1/2	13.661

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-552.323945
Energy at 298.15K	-552.329609
HF Energy	-552.323945
Nuclear repulsion energy	199.454705

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 HF/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3425	3093	17.96	75.45	0.59	0.74
2	A	3425	3092	6.88	73.15	0.56	0.72
3	A	3394	3065	6.09	141.38	0.33	0.50
4	A	3386	3057	6.60	100.66	0.33	0.50
5	A	3336	3012	3.23	98.71	0.23	0.38
6	A	3332	3008	4.55	103.11	0.16	0.27
7	A	1828	1651	20.86	21.52	0.33	0.50
8	A	1822	1645	21.95	30.89	0.07	0.13
9	A	1576	1423	5.91	17.87	0.30	0.46
10	A	1569	1417	6.87	34.76	0.53	0.69
11	A	1440	1301	4.77	20.85	0.18	0.30
12	A	1431	1292	29.15	14.48	0.58	0.73
13	A	1176	1062	11.69	6.59	0.75	0.86
14	A	1158	1046	2.76	2.74	0.75	0.85
15	A	1149	1037	35.39	3.85	0.72	0.84
16	A	1136	1026	6.49	5.36	0.72	0.84
17	A	1126	1016	43.97	1.35	0.72	0.84
18	A	1110	1003	102.84	0.42	0.75	0.85
19	A	757	683	16.65	6.78	0.47	0.64
20	A	719	649	4.43	13.37	0.45	0.62
21	A	688	621	20.54	7.41	0.41	0.58
22	A	670	605	14.63	15.30	0.34	0.51
23	A	475	429	0.41	9.58	0.75	0.86
24	A	404	364	0.67	6.75	0.28	0.44
25	A	213	193	1.19	6.46	0.69	0.81
26	A	120	109	3.65	9.50	0.75	0.86
27	A	75	68	2.00	11.27	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 20470.1 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 18482.5 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 HF/6-31G

A	B	C
0.23895	0.09229	0.07028

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

Geometric Data calculated at HF/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.001	-1.021	-0.020
C2	1.155	0.311	0.444
C3	-1.603	-0.149	-0.026
C4	2.233	0.602	-0.258
C5	-1.801	1.153	-0.110
H6	0.917	0.805	1.365
H7	-2.416	-0.844	0.046
H8	2.929	1.344	0.086
H9	2.463	0.110	-1.184
H10	-1.000	1.860	-0.200
H11	-2.797	1.551	-0.097

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8235	1.8238	2.7713	2.8235	2.4686	2.4225	3.7663	2.9500	3.0543	3.8000
C2	1.8235		2.8352	1.3190	3.1229	1.0724	3.7742	2.0834	2.0974	2.7305	4.1775
C3	1.8238	2.8352		3.9157	1.3194	3.0321	1.0717	4.7724	4.2352	2.1048	2.0788
C4	2.7713	1.3190	3.9157		4.0741	2.1003	4.8780	1.0739	1.0726	3.4695	5.1220
C5	2.8235	3.1229	1.3194	4.0741		3.1118	2.0947	4.7374	4.5185	1.0724	1.0734
H6	2.4686	1.0724	3.0321	2.1003	3.1118		3.9454	2.4446	3.0612	2.6899	4.0607
H7	2.4225	3.7742	1.0717	4.8780	2.0947	3.9454		5.7751	5.1207	3.0619	2.4287
H8	3.7663	2.0834	4.7724	1.0739	4.7374	2.4446	5.7751		1.8305	3.9724	5.7329
H9	2.9500	2.0974	4.2352	1.0726	4.5185	3.0612	5.1207	1.8305		4.0022	5.5613
H10	3.0543	2.7305	2.1048	3.4695	1.0724	2.6899	3.0619	3.9724	4.0022		1.8272
H11	3.8000	4.1775	2.0788	5.1220	1.0734	4.0607	2.4287	5.7329	5.5613	1.8272

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	122.926	S1	C2	H6	114.451
S1	C3	C5	127.126	S1	C3	H7	110.880
C2	S1	C3	102.033	C2	C4	H8	120.726
C2	C4	H9	122.231	C3	C5	H10	122.951
C3	C5	H11	120.288	C4	C2	H6	122.539
C5	C3	H7	121.993	H8	C4	H9	117.040
H10	C5	H11	116.760

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.369
2	C	-0.459
3	C	-0.443
4	C	-0.296
5	C	-0.327
6	H	0.212
7	H	0.211
8	H	0.181
9	H	0.192
10	H	0.183
11	H	0.179

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

	x	y	z	Total
	-0.013	1.777	0.246	1.794
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.348	2.012	-0.739
y	2.012	-39.085	0.987
z	-0.739	0.987	-40.411

Traceless
	x	y	z
x	7.400	2.012	-0.739
y	2.012	-2.705	0.987
z	-0.739	0.987	-4.695

Polar
3z²-r²	-9.390
x²-y²	6.737
xy	2.012
xz	-0.739
yz	0.987

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

	x	y	z
x	11.444	0.357	-0.983
y	0.357	8.666	0.154
z	-0.983	0.154	4.865

<r²> (average value of r²) Å²

<r²>	167.791
(<r²>)^1/2	12.953

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

using model chemistry: HF/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: HF/6-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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