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 mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-554.151994
Energy at 298.15K	-554.157049
Nuclear repulsion energy	199.340327

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 mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3278	3129	5.68
2	A	3202	3057	3.92
3	A	3183	3039	3.41
4	A	1690	1614	3.68
5	A	1428	1364	8.19
6	A	1313	1254	0.04
7	A	1061	1013	0.38
8	A	996	951	0.23
9	A	907	866	1.77
10	A	735	702	0.28
11	A	626	598	0.81
12	A	407	389	0.57
13	A	177	169	0.13
14	A	44	42	0.01
15	A	3278	3130	0.59
16	A	3201	3056	2.28
17	A	3183	3039	0.13
18	A	1668	1593	131.91
19	A	1423	1359	4.27
20	A	1280	1222	16.04
21	A	1029	982	22.68
22	A	998	953	43.95
23	A	907	866	65.43
24	A	754	720	36.84
25	A	565	539	17.46
26	A	385	368	4.59
27	A	31	30	0.51

Unscaled Zero Point Vibrational Energy (zpe) 18874.3 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 18019.3 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.64068	0.06662	0.06052

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.621
C2	0.000	1.358	-0.484
C3	0.000	-1.358	-0.484
C4	0.181	2.619	-0.105
C5	-0.181	-2.619	-0.105
H6	-0.191	1.102	-1.522
H7	0.191	-1.102	-1.522
H8	0.136	3.419	-0.833
H9	0.368	2.896	0.925
H10	-0.136	-3.419	-0.833
H11	-0.368	-2.896	0.925

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7512	1.7512	2.7242	2.7242	2.4168	2.4168	3.7184	2.9351	3.7184	2.9351
C2	1.7512		2.7167	1.3290	3.9997	1.0854	2.6768	2.0949	2.1182	4.7924	4.4968
C3	1.7512	2.7167		3.9997	1.3290	2.6768	1.0854	4.7924	4.4968	2.0949	2.1182
C4	2.7242	1.3290	3.9997		5.2511	2.1086	3.9815	1.0827	1.0837	6.0907	5.6375
C5	2.7242	3.9997	1.3290	5.2511		3.9815	2.1086	6.0907	5.6375	1.0827	1.0837
H6	2.4168	1.0854	2.6768	2.1086	3.9815		2.2366	2.4396	3.0853	4.5737	4.6905
H7	2.4168	2.6768	1.0854	3.9815	2.1086	2.2366		4.5737	4.6905	2.4396	3.0853
H8	3.7184	2.0949	4.7924	1.0827	6.0907	2.4396	4.5737		1.8498	6.8443	6.5750
H9	2.9351	2.1182	4.4968	1.0837	5.6375	3.0853	4.6905	1.8498		6.5750	5.8384
H10	3.7184	4.7924	2.0949	6.0907	1.0827	4.5737	2.4396	6.8443	6.5750		1.8498
H11	2.9351	4.4968	2.1182	5.6375	1.0837	4.6905	3.0853	6.5750	5.8384	1.8498

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	123.783	S1	C2	H6	114.825
S1	C3	C5	123.783	S1	C3	H7	114.825
C2	S1	C3	101.730	C2	C4	H8	120.260
C2	C4	H9	122.470	C3	C5	H10	120.260
C3	C5	H11	122.470	C4	C2	H6	121.368
C5	C3	H7	121.368	H8	C4	H9	117.269
H10	C5	H11	117.269

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	S	0.007
2	C	-0.071
3	C	-0.071
4	C	-0.392
5	C	-0.392
6	H	0.151
7	H	0.151
8	H	0.153
9	H	0.155
10	H	0.153
11	H	0.155

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	-1.218	1.218
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.162	0.453	0.000
y	0.453	-32.743	0.000
z	0.000	0.000	-34.685

Traceless
	x	y	z
x	-7.449	0.453	0.000
y	0.453	5.181	0.000
z	0.000	0.000	2.268

Polar
3z²-r²	4.535
x²-y²	-8.420
xy	0.453
xz	0.000
yz	0.000

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

	x	y	z
x	4.837	0.917	0.000
y	0.917	16.558	0.000
z	0.000	0.000	7.774

<r²> (average value of r²) Å²

<r²>	187.287
(<r²>)^1/2	13.685

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-554.152959
Energy at 298.15K	-554.158458
HF Energy	-554.152959
Nuclear repulsion energy	202.638036

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 mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3277	3128	4.69
2	A	3274	3126	3.10
3	A	3206	3061	2.96
4	A	3195	3050	4.16
5	A	3184	3039	1.06
6	A	3178	3034	1.01
7	A	1681	1605	41.36
8	A	1671	1596	27.54
9	A	1426	1362	4.62
10	A	1423	1359	5.18
11	A	1305	1246	2.43
12	A	1287	1229	8.84
13	A	1061	1012	7.73
14	A	1030	983	16.26
15	A	1015	969	21.63
16	A	999	954	23.49
17	A	941	899	30.01
18	A	905	864	36.35
19	A	757	723	13.48
20	A	709	677	4.51
21	A	633	605	12.37
22	A	613	586	10.87
23	A	467	445	0.58
24	A	363	347	0.48
25	A	223	213	1.14
26	A	153	146	4.66
27	A	92	88	1.15

Unscaled Zero Point Vibrational Energy (zpe) 19034.3 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 18172.0 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.27075	0.09194	0.07100

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.025	-0.957	0.008
C2	1.075	0.408	0.329
C3	-1.562	-0.217	-0.015
C4	2.289	0.530	-0.197
C5	-1.862	1.074	-0.132
H6	0.691	1.111	1.063
H7	-2.340	-0.966	0.088
H8	2.948	1.331	0.117
H9	2.669	-0.166	-0.936
H10	-1.107	1.839	-0.267
H11	-2.895	1.396	-0.102

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7516	1.7506	2.7168	2.7750	2.4151	2.3662	3.7138	2.9168	3.0287	3.7517
C2	1.7516		2.7312	1.3289	3.0462	1.0863	3.6890	2.0989	2.1141	2.6768	4.1141
C3	1.7506	2.7312		3.9268	1.3300	2.8285	1.0855	4.7697	4.3298	2.1203	2.0948
C4	2.7168	1.3289	3.9268		4.1870	2.1160	4.8735	1.0838	1.0837	3.6408	5.2573
C5	2.7750	3.0462	1.3300	4.1870		2.8192	2.1066	4.8231	4.7655	1.0830	1.0832
H6	2.4151	1.0863	2.8285	2.1160	2.8192		3.8020	2.4564	3.0879	2.3523	3.7820
H7	2.3662	3.6890	1.0855	4.8735	2.1066	3.8020		5.7657	5.1748	3.0845	2.4342
H8	3.7138	2.0989	4.7697	1.0838	4.8231	2.4564	5.7657		1.8517	4.1051	5.8478
H9	2.9168	2.1141	4.3298	1.0837	4.7655	3.0879	5.1748	1.8517		4.3276	5.8392
H10	3.0287	2.6768	2.1203	3.6408	1.0830	2.3523	3.0845	4.1051	4.3276		1.8493
H11	3.7517	4.1141	2.0948	5.2573	1.0832	3.7820	2.4342	5.8478	5.8392	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	123.164	S1	C2	H6	114.606
S1	C3	C5	128.008	S1	C3	H7	110.910
C2	S1	C3	102.497	C2	C4	H8	120.569
C2	C4	H9	122.058	C3	C5	H10	122.642
C3	C5	H11	120.125	C4	C2	H6	122.029
C5	C3	H7	121.081	H8	C4	H9	117.364
H10	C5	H11	117.231

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	S	-0.029
2	C	-0.075
3	C	-0.086
4	C	-0.367
5	C	-0.378
6	H	0.159
7	H	0.157
8	H	0.155
9	H	0.160
10	H	0.151
11	H	0.152

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

	x	y	z	Total
	-0.092	0.995	0.201	1.019
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.231	1.560	-0.665
y	1.560	-36.559	1.134
z	-0.665	1.134	-39.780

Traceless
	x	y	z
x	5.938	1.560	-0.665
y	1.560	-0.553	1.134
z	-0.665	1.134	-5.385

Polar
3z²-r²	-10.771
x²-y²	4.327
xy	1.560
xz	-0.665
yz	1.134

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

	x	y	z
x	13.261	-0.084	-0.635
y	-0.084	9.226	0.172
z	-0.635	0.172	5.467

<r²> (average value of r²) Å²

<r²>	164.719
(<r²>)^1/2	12.834

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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: mPW1PW91/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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