CCCBDB calculation results Page

using model chemistry: B3PW91/3-21G*

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (C2V)

Jump to S1C2

Vibrational Frequencies calculated at B3PW91/3-21G*

Rotational Constants (cm^-1) from geometry optimized at B3PW91/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/3-21G* Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.655
C2	0.000	1.360	-0.467
C3	0.000	-1.360	-0.467
C4	0.502	2.557	-0.159
C5	-0.502	-2.557	-0.159
H6	-0.497	1.183	-1.418
H7	0.497	-1.183	-1.418
H8	0.414	3.389	-0.851
H9	1.002	2.748	0.786
H10	-0.414	-3.389	-0.851
H11	-1.002	-2.748	0.786

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7637	1.7637	2.7303	2.7303	2.4380	2.4380	3.7317	2.9282	3.7317	2.9282
C2	1.7637		2.7209	1.3340	3.9619	1.0875	2.7600	2.1058	2.1216	4.7831	4.4109
C3	1.7637	2.7209		3.9619	1.3340	2.7600	1.0875	4.7831	4.4109	2.1058	2.1216
C4	2.7303	1.3340	3.9619		5.2123	2.1150	3.9463	1.0854	1.0861	6.0564	5.5950
C5	2.7303	3.9619	1.3340	5.2123		3.9463	2.1150	6.0564	5.5950	1.0854	1.0861
H6	2.4380	1.0875	2.7600	2.1150	3.9463		2.5654	2.4539	3.0914	4.6077	4.5348
H7	2.4380	2.7600	1.0875	3.9463	2.1150	2.5654		4.6077	4.5348	2.4539	3.0914
H8	3.7317	2.1058	4.7831	1.0854	6.0564	2.4539	4.6077		1.8534	6.8290	6.5079
H9	2.9282	2.1216	4.4109	1.0861	5.5950	3.0914	4.5348	1.8534		6.5079	5.8505
H10	3.7317	4.7831	2.1058	6.0564	1.0854	4.6077	2.4539	6.8290	6.5079		1.8534
H11	2.9282	4.4109	2.1216	5.5950	1.0861	4.5348	3.0914	6.5079	5.8505	1.8534

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	123.024	S1	C2	H6	115.483
S1	C3	C5	123.024	S1	C3	H7	115.483
C2	S1	C3	100.952	C2	C4	H8	120.664
C2	C4	H9	122.143	C3	C5	H10	120.664
C3	C5	H11	122.143	C4	C2	H6	121.384
C5	C3	H7	121.384	H8	C4	H9	117.190
H10	C5	H11	117.190

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/3-21G*

	hartrees
Energy at 0K	-551.359528
Energy at 298.15K	-551.365073
HF Energy	-551.359528
Nuclear repulsion energy	202.176005

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 B3PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3258	3126	6.64
2	A	3257	3125	4.12
3	A	3189	3060	3.27
4	A	3178	3049	3.70
5	A	3169	3041	0.66
6	A	3164	3036	1.04
7	A	1669	1601	33.43
8	A	1659	1592	24.36
9	A	1470	1411	3.26
10	A	1469	1409	7.61
11	A	1345	1291	1.30
12	A	1334	1280	6.21
13	A	1104	1059	12.17
14	A	1079	1035	11.63
15	A	1024	983	24.37
16	A	1010	969	36.07
17	A	971	932	56.94
18	A	942	904	68.70
19	A	746	715	10.00
20	A	698	670	2.49
21	A	644	618	20.91
22	A	624	599	17.99
23	A	476	457	0.78
24	A	382	366	0.65
25	A	225	216	1.08
26	A	153	147	4.73
27	A	84	81	1.65

Unscaled Zero Point Vibrational Energy (zpe) 19162.6 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 18384.6 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 B3PW91/3-21G*

A	B	C
0.26045	0.09325	0.07145

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

Geometric Data calculated at B3PW91/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.014	-0.976	-0.002
C2	1.075	0.380	0.363
C3	-1.566	-0.201	-0.012
C4	2.270	0.544	-0.207
C5	-1.821	1.103	-0.135
H6	0.722	1.041	1.153
H7	-2.373	-0.921	0.104
H8	2.939	1.333	0.124
H9	2.619	-0.102	-1.007
H10	-1.035	1.836	-0.289
H11	-2.842	1.470	-0.098

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7610	1.7599	2.7285	2.7764	2.4299	2.3893	3.7292	2.9263	3.0155	3.7614
C2	1.7610		2.7307	1.3339	3.0268	1.0885	3.6947	2.1069	2.1198	2.6461	4.0924
C3	1.7599	2.7307		3.9127	1.3346	2.8522	1.0877	4.7614	4.3032	2.1234	2.1039
C4	2.7285	1.3339	3.9127		4.1296	2.1197	4.8784	1.0860	1.0858	3.5498	5.1963
C5	2.7764	3.0268	1.3346	4.1296		2.8517	2.1122	4.7730	4.6827	1.0854	1.0856
H6	2.4299	1.0885	2.8522	2.1197	2.8517		3.8113	2.4621	3.0937	2.4090	3.8019
H7	2.3893	3.6947	1.0877	4.8784	2.1122	3.8113		5.7705	5.1794	3.0900	2.4452
H8	3.7292	2.1069	4.7614	1.0860	4.7730	2.4621	5.7705		1.8544	4.0278	5.7875
H9	2.9263	2.1198	4.3032	1.0858	4.6827	3.0937	5.1794	1.8544		4.1985	5.7553
H10	3.0155	2.6461	2.1234	3.5498	1.0854	2.4090	3.0900	4.0278	4.1985		1.8535
H11	3.7614	4.0924	2.1039	5.1963	1.0856	3.8019	2.4452	5.7875	5.7553	1.8535

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	123.085	S1	C2	H6	114.968
S1	C3	C5	127.047	S1	C3	H7	111.911
C2	S1	C3	101.715	C2	C4	H8	120.728
C2	C4	H9	122.004	C3	C5	H10	122.331
C3	C5	H11	120.416	C4	C2	H6	121.775
C5	C3	H7	121.041	H8	C4	H9	117.265
H10	C5	H11	117.247

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	S	0.331
2	C	-0.432
3	C	-0.440
4	C	-0.421
5	C	-0.432
6	H	0.247
7	H	0.246
8	H	0.226
9	H	0.229
10	H	0.222
11	H	0.223

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

	x	y	z	Total
	-0.030	1.082	0.240	1.108
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.243	1.625	-0.952
y	1.625	-36.973	1.234
z	-0.952	1.234	-40.465

Traceless
	x	y	z
x	6.476	1.625	-0.952
y	1.625	-0.619	1.234
z	-0.952	1.234	-5.857

Polar
3z²-r²	-11.713
x²-y²	4.730
xy	1.625
xz	-0.952
yz	1.234

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

	x	y	z
x	12.104	0.078	-0.853
y	0.078	8.368	0.280
z	-0.853	0.280	4.140

<r²> (average value of r²) Å²

<r²>	164.423
(<r²>)^1/2	12.823

	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: B3PW91/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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