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/LANL2DZ

	hartrees
Energy at 0K	-164.735789
Energy at 298.15K	-164.741278
Nuclear repulsion energy	127.791855

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3447	3102	20.67
2	A	3400	3060	11.15
3	A	3339	3005	0.00
4	A	1800	1619	6.48
5	A	1558	1402	10.74
6	A	1426	1283	4.91
7	A	1163	1046	0.78
8	A	1140	1025	34.53
9	A	1111	1000	35.30
10	A	766	690	14.94
11	A	675	607	14.45
12	A	388	349	0.69
13	A	216	195	0.24
14	A	71	64	0.37
15	A	3447	3102	20.41
16	A	3397	3057	23.00
17	A	3339	3005	13.02
18	A	1786	1607	70.85
19	A	1551	1396	5.28
20	A	1415	1273	35.42
21	A	1150	1035	5.46
22	A	1139	1025	57.34
23	A	1103	993	91.32
24	A	732	659	8.57
25	A	671	604	28.07
26	A	436	392	0.78
27	A	61	55	3.03

Unscaled Zero Point Vibrational Energy (zpe) 20363.7 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 18325.3 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 HF/LANL2DZ

A	B	C
0.46221	0.06697	0.06164

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.951
C2	0.000	1.400	-0.216
C3	0.000	-1.400	-0.216
C4	-0.804	2.450	-0.083
C5	0.804	-2.450	-0.083
H6	0.735	1.341	-0.995
H7	-0.735	-1.341	-0.995
H8	-0.729	3.286	-0.754
H9	-1.544	2.511	0.693
H10	0.729	-3.286	-0.754
H11	1.544	-2.511	0.693

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8223	1.8223	2.7783	2.7783	2.4747	2.4747	3.7729	2.9590	3.7729	2.9590
C2	1.8223		2.7995	1.3298	3.9355	1.0729	2.9422	2.0924	2.1084	4.7723	4.3018
C3	1.8223	2.7995		3.9355	1.3298	2.9422	1.0729	4.7723	4.3018	2.0924	2.1084
C4	2.7783	1.3298	3.9355		5.1580	2.1059	3.8998	1.0745	1.0735	5.9754	5.5436
C5	2.7783	3.9355	1.3298	5.1580		3.8998	2.1059	5.9754	5.5436	1.0745	1.0735
H6	2.4747	1.0729	2.9422	2.1059	3.8998		3.0579	2.4468	3.0684	4.6325	4.2824
H7	2.4747	2.9422	1.0729	3.8998	2.1059	3.0579		4.6325	4.2824	2.4468	3.0684
H8	3.7729	2.0924	4.7723	1.0745	5.9754	2.4468	4.6325		1.8326	6.7314	6.3926
H9	2.9590	2.1084	4.3018	1.0735	5.5436	3.0684	4.2824	1.8326		6.3926	5.8956
H10	3.7729	4.7723	2.0924	5.9754	1.0745	4.6325	2.4468	6.7314	6.3926		1.8326
H11	2.9590	4.3018	2.1084	5.5436	1.0735	4.2824	3.0684	6.3926	5.8956	1.8326

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	122.856	S1	C2	H6	114.995
S1	C3	C5	122.856	S1	C3	H7	114.995
C2	S1	C3	100.368	C2	C4	H8	120.611
C2	C4	H9	122.275	C3	C5	H10	120.611
C3	C5	H11	122.275	C4	C2	H6	122.075
C5	C3	H7	122.075	H8	C4	H9	117.113
H10	C5	H11	117.113

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	S	0.199
2	C	-0.367
3	C	-0.367
4	C	-0.362
5	C	-0.362
6	H	0.224
7	H	0.224
8	H	0.199
9	H	0.205
10	H	0.199
11	H	0.205

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	-1.832	1.832
CHELPG
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	6.163	-3.918	0.000
y	-3.918	13.931	0.000
z	0.000	0.000	6.039

<r²> (average value of r²) Å²

<r²>	181.182
(<r²>)^1/2	13.460

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-164.736021
Energy at 298.15K	-164.741681
HF Energy	-164.736021
Nuclear repulsion energy	130.867488

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/LANL2DZ

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	3448	3103	23.77	72.94	0.74	0.85
2	A	3447	3102	17.81	64.98	0.43	0.61
3	A	3407	3066	11.90	137.20	0.32	0.48
4	A	3395	3056	13.14	96.14	0.28	0.44
5	A	3343	3009	4.12	90.07	0.21	0.35
6	A	3340	3006	6.37	97.81	0.14	0.25
7	A	1795	1616	33.80	39.35	0.29	0.45
8	A	1788	1609	32.92	48.66	0.08	0.15
9	A	1562	1406	8.44	20.65	0.33	0.50
10	A	1556	1400	7.41	36.31	0.51	0.68
11	A	1430	1287	4.45	18.47	0.29	0.45
12	A	1421	1279	19.79	19.66	0.40	0.58
13	A	1167	1051	19.36	6.64	0.75	0.86
14	A	1149	1034	2.95	6.89	0.74	0.85
15	A	1143	1029	55.02	6.06	0.67	0.80
16	A	1124	1011	3.02	5.62	0.74	0.85
17	A	1115	1003	39.78	2.45	0.68	0.81
18	A	1102	992	122.63	2.65	0.70	0.82
19	A	758	682	16.00	6.35	0.41	0.58
20	A	714	642	5.35	12.24	0.33	0.49
21	A	684	616	26.60	4.46	0.18	0.31
22	A	665	598	16.69	10.74	0.23	0.37
23	A	478	430	0.54	11.35	0.75	0.86
24	A	400	360	0.92	8.13	0.34	0.50
25	A	218	196	0.93	6.15	0.65	0.79
26	A	128	115	3.80	7.90	0.75	0.86
27	A	77	70	2.13	12.02	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 20426.9 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 18382.1 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 HF/LANL2DZ

A	B	C
0.24434	0.09074	0.06958

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.007	-1.007	-0.006
C2	1.148	0.337	0.426
C3	-1.603	-0.170	-0.034
C4	2.262	0.587	-0.257
C5	-1.835	1.138	-0.112
H6	0.891	0.882	1.314
H7	-2.405	-0.879	0.015
H8	2.951	1.340	0.078
H9	2.520	0.049	-1.149
H10	-1.052	1.868	-0.180
H11	-2.844	1.507	-0.116

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8157	1.8145	2.7730	2.8296	2.4679	2.4152	3.7665	2.9566	3.0694	3.8028
C2	1.8157		2.8348	1.3297	3.1359	1.0732	3.7783	2.0920	2.1084	2.7487	4.1956
C3	1.8145	2.8348		3.9441	1.3305	3.0228	1.0724	4.7986	4.2766	2.1161	2.0879
C4	2.7730	1.3297	3.9441		4.1366	2.1058	4.8993	1.0746	1.0733	3.5541	5.1902
C5	2.8296	3.1359	1.3305	4.1366		3.0871	2.1002	4.7941	4.6075	1.0730	1.0742
H6	2.4679	1.0732	3.0228	2.1058	3.0871		3.9560	2.4459	3.0684	2.6420	4.0475
H7	2.4152	3.7783	1.0724	4.8993	2.1002	3.9560		5.7980	5.1453	3.0690	2.4300
H8	3.7665	2.0920	4.7986	1.0746	4.7941	2.4459	5.7980		1.8326	4.0458	5.8005
H9	2.9566	2.1084	4.2766	1.0733	4.6075	3.0684	5.1453	1.8326		4.1241	5.6539
H10	3.0694	2.7487	2.1161	3.5541	1.0730	2.6420	3.0690	4.0458	4.1241		1.8291
H11	3.8028	4.1956	2.0879	5.1902	1.0742	4.0475	2.4300	5.8005	5.6539	1.8291

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	122.925	S1	C2	H6	114.922
S1	C3	C5	127.571	S1	C3	H7	110.939
C2	S1	C3	102.685	C2	C4	H8	120.573
C2	C4	H9	122.301	C3	C5	H10	123.032
C3	C5	H11	120.136	C4	C2	H6	122.049
C5	C3	H7	121.489	H8	C4	H9	117.123
H10	C5	H11	116.831

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	S	0.212
2	C	-0.395
3	C	-0.353
4	C	-0.351
5	C	-0.377
6	H	0.234
7	H	0.219
8	H	0.200
9	H	0.207
10	H	0.204
11	H	0.199

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

	x	y	z	Total
	-0.039	1.748	0.169	1.757
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.061	2.243	-0.878
y	2.243	-38.706	1.242
z	-0.878	1.242	-40.557

Traceless
	x	y	z
x	7.570	2.243	-0.878
y	2.243	-2.397	1.242
z	-0.878	1.242	-5.173

Polar
3z²-r²	-10.347
x²-y²	6.645
xy	2.243
xz	-0.878
yz	1.242

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

	x	y	z
x	11.787	0.106	-0.918
y	0.106	8.648	0.242
z	-0.918	0.242	4.397

<r²> (average value of r²) Å²

<r²>	158.792
(<r²>)^1/2	12.601

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

using model chemistry: HF/LANL2DZ

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/LANL2DZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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