CCCBDB calculation results Page

using model chemistry: B97D3/cc-pVDZ

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 B97D3/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B97D3/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/cc-pVDZ

	hartrees
Energy at 0K	-554.100011
Energy at 298.15K	-554.105327
HF Energy	-554.100011
Nuclear repulsion energy	200.219840

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 B97D3/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3199	3172	8.07
2	A	3193	3166	6.63
3	A	3121	3095	5.31
4	A	3108	3082	7.03
5	A	3100	3073	2.36
6	A	3091	3065	3.38
7	A	1615	1601	51.11
8	A	1606	1593	33.13
9	A	1377	1365	6.18
10	A	1369	1357	4.75
11	A	1264	1254	1.74
12	A	1245	1235	9.75
13	A	1028	1019	13.05
14	A	1001	993	6.51
15	A	959	951	24.24
16	A	945	937	31.84
17	A	872	864	23.81
18	A	837	830	29.97
19	A	714	708	16.72
20	A	671	665	5.77
21	A	601	596	11.41
22	A	582	577	11.41
23	A	459	455	0.41
24	A	360	357	0.49
25	A	219	217	0.69
26	A	145	144	4.05
27	A	85	84	0.95

Unscaled Zero Point Vibrational Energy (zpe) 18382.4 cm^-1
Scaled (by 0.9915) Zero Point Vibrational Energy (zpe) 18226.1 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 B97D3/cc-pVDZ

A	B	C
0.26571	0.08957	0.06922

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

Geometric Data calculated at B97D3/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.027	-0.966	0.006
C2	1.087	0.418	0.327
C3	-1.582	-0.221	-0.008
C4	2.321	0.533	-0.194
C5	-1.889	1.083	-0.137
H6	0.690	1.141	1.054
H7	-2.365	-0.983	0.109
H8	2.981	1.348	0.128
H9	2.710	-0.181	-0.929
H10	-1.128	1.856	-0.287
H11	-2.937	1.400	-0.097

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7731	1.7729	2.7481	2.8090	2.4453	2.3939	3.7544	2.9481	3.0634	3.7944
C2	1.7731		2.7644	1.3445	3.0841	1.0991	3.7313	2.1193	2.1382	2.7108	4.1635
C3	1.7729	2.7644		3.9793	1.3458	2.8539	1.0984	4.8268	4.3899	2.1442	2.1153
C4	2.7481	1.3445	3.9793		4.2462	2.1414	4.9341	1.0964	1.0964	3.6951	5.3299
C5	2.8090	3.0841	1.3458	4.2462		2.8413	2.1334	4.8846	4.8354	1.0953	1.0958
H6	2.4453	1.0991	2.8539	2.1414	2.8413		3.8386	2.4795	3.1240	2.3696	3.8141
H7	2.3939	3.7313	1.0984	4.9341	2.1334	3.8386		5.8315	5.2417	3.1212	2.4593
H8	3.7544	2.1193	4.8268	1.0964	4.8846	2.4795	5.8315		1.8778	4.1612	5.9226
H9	2.9481	2.1382	4.3899	1.0964	4.8354	3.1240	5.2417	1.8778		4.3926	5.9235
H10	3.0634	2.7108	2.1442	3.6951	1.0953	2.3696	3.1212	4.1612	4.3926		1.8751
H11	3.7944	4.1635	2.1153	5.3299	1.0958	3.8141	2.4593	5.9226	5.9235	1.8751

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	123.050	S1	C2	H6	114.686
S1	C3	C5	127.974	S1	C3	H7	110.773
C2	S1	C3	102.444	C2	C4	H8	120.168
C2	C4	H9	121.999	C3	C5	H10	122.564
C3	C5	H11	119.736	C4	C2	H6	122.081
C5	C3	H7	121.253	H8	C4	H9	117.822
H10	C5	H11	117.699

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	S	0.068
2	C	-0.147
3	C	-0.141
4	C	0.033
5	C	0.020
6	H	0.033
7	H	0.032
8	H	0.028
9	H	0.025
10	H	0.025
11	H	0.023

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

	x	y	z	Total
	-0.085	0.769	0.204	0.800
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.317	1.416	-0.668
y	1.416	-36.828	1.015
z	-0.668	1.015	-40.180

Traceless
	x	y	z
x	5.187	1.416	-0.668
y	1.416	-0.079	1.015
z	-0.668	1.015	-5.108

Polar
3z²-r²	-10.215
x²-y²	3.511
xy	1.416
xz	-0.668
yz	1.015

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

	x	y	z
x	14.161	-0.070	-0.690
y	-0.070	9.388	0.309
z	-0.690	0.309	4.852

<r²> (average value of r²) Å²

<r²>	168.631
(<r²>)^1/2	12.986

	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: B97D3/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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