CCCBDB calculation results Page

using model chemistry: wB97X-D/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 wB97X-D/3-21G

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/3-21G

	hartrees
Energy at 0K	-551.280126
Energy at 298.15K	-551.285572
HF Energy	-551.280126
Nuclear repulsion energy	199.710626

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 wB97X-D/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3287	3287	4.21
2	A	3282	3282	2.89
3	A	3252	3252	2.32
4	A	3240	3240	2.65
5	A	3197	3197	0.19
6	A	3191	3191	0.56
7	A	1711	1711	23.35
8	A	1703	1703	28.59
9	A	1485	1485	4.88
10	A	1479	1479	7.52
11	A	1338	1338	4.24
12	A	1331	1331	19.89
13	A	1102	1102	8.09
14	A	1083	1083	14.44
15	A	1046	1046	11.17
16	A	1028	1028	17.19
17	A	1023	1023	78.80
18	A	989	989	77.93
19	A	700	700	14.67
20	A	662	662	5.13
21	A	644	644	20.49
22	A	623	623	17.57
23	A	448	448	0.76
24	A	385	385	0.80
25	A	221	221	1.08
26	A	132	132	3.53
27	A	62	62	2.01

Unscaled Zero Point Vibrational Energy (zpe) 19321.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19321.6 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 wB97X-D/3-21G

A	B	C
0.23261	0.09537	0.07146

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

Geometric Data calculated at wB97X-D/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.010	-1.039	-0.017
C2	1.121	0.321	0.447
C3	-1.600	-0.138	-0.029
C4	2.211	0.592	-0.255
C5	-1.734	1.177	-0.117
H6	0.854	0.842	1.359
H7	-2.444	-0.813	0.046
H8	2.913	1.349	0.079
H9	2.444	0.065	-1.173
H10	-0.882	1.840	-0.217
H11	-2.718	1.631	-0.101

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.8281	1.8272	2.7654	2.8090	2.4851	2.4450	3.7753	2.9288	3.0141	3.8041
C2	1.8281		2.8000	1.3241	3.0335	1.0842	3.7622	2.0984	2.1071	2.5997	4.0937
C3	1.8272	2.8000		3.8866	1.3247	2.9847	1.0831	4.7525	4.2075	2.1127	2.0946
C4	2.7654	1.3241	3.8866		3.9904	2.1233	4.8713	1.0850	1.0843	3.3349	5.0400
C5	2.8090	3.0335	1.3247	3.9904		2.9983	2.1188	4.6540	4.4504	1.0846	1.0843
H6	2.4851	1.0842	2.9847	2.1233	2.9983		3.9165	2.4770	3.0896	2.5482	3.9390
H7	2.4450	3.7622	1.0831	4.8713	2.1188	3.9165		5.7764	5.1133	3.0898	2.4641
H8	3.7753	2.0984	4.7525	1.0850	4.6540	2.4770	5.7764		1.8538	3.8371	5.6408
H9	2.9288	2.1071	4.2075	1.0843	4.4504	3.0896	5.1133	1.8538		3.8887	5.5002
H10	3.0141	2.5997	2.1127	3.3349	1.0846	2.5482	3.0898	3.8371	3.8887		1.8522
H11	3.8041	4.0937	2.0946	5.0400	1.0843	3.9390	2.4641	5.6408	5.5002	1.8522

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	121.820	S1	C2	H6	114.727
S1	C3	C5	125.294	S1	C3	H7	111.740
C2	S1	C3	99.995	C2	C4	H8	120.832
C2	C4	H9	121.751	C3	C5	H10	122.229
C3	C5	H11	120.475	C4	C2	H6	123.379
C5	C3	H7	122.966	H8	C4	H9	117.414
H10	C5	H11	117.293

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G Charges (e)

Number	Element	Mulliken
1	S	0.430
2	C	-0.533
3	C	-0.534
4	C	-0.393
5	C	-0.411
6	H	0.258
7	H	0.258
8	H	0.231
9	H	0.239
10	H	0.228
11	H	0.228

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

	x	y	z	Total
	0.027	1.604	0.255	1.625
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.974	1.958	-0.859
y	1.958	-38.083	1.137
z	-0.859	1.137	-39.972

Traceless
	x	y	z
x	7.054	1.958	-0.859
y	1.958	-2.111	1.137
z	-0.859	1.137	-4.943

Polar
3z²-r²	-9.887
x²-y²	6.110
xy	1.958
xz	-0.859
yz	1.137

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

	x	y	z
x	11.050	0.368	-0.861
y	0.368	8.290	0.287
z	-0.861	0.287	4.324

<r²> (average value of r²) Å²

<r²>	165.110
(<r²>)^1/2	12.850

	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: wB97X-D/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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