CCCBDB calculation results Page

using model chemistry: B97D3/aug-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/aug-cc-pVDZ

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

Geometric Data calculated at B97D3/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/aug-cc-pVDZ

	hartrees
Energy at 0K	-554.113189
Energy at 298.15K	-554.118539
HF Energy	-554.113189
Nuclear repulsion energy	200.212849

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3199	3199	9.29
2	A	3193	3193	7.58
3	A	3127	3127	4.72
4	A	3114	3114	6.67
5	A	3103	3103	2.45
6	A	3094	3094	3.78
7	A	1605	1605	59.37
8	A	1596	1596	45.34
9	A	1387	1387	7.84
10	A	1379	1379	6.39
11	A	1270	1270	1.77
12	A	1253	1253	7.43
13	A	1030	1030	12.88
14	A	1004	1004	4.88
15	A	957	957	28.78
16	A	942	942	32.43
17	A	890	890	30.28
18	A	858	858	39.07
19	A	713	713	19.49
20	A	670	670	5.98
21	A	603	603	13.52
22	A	585	585	16.34
23	A	458	458	0.47
24	A	362	362	0.58
25	A	224	224	0.69
26	A	145	145	4.09
27	A	83	83	1.03

Unscaled Zero Point Vibrational Energy (zpe) 18421.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18421.5 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/aug-cc-pVDZ

A	B	C
0.26556	0.08954	0.06917

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

Geometric Data calculated at B97D3/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.027	-0.967	0.009
C2	1.087	0.420	0.326
C3	-1.582	-0.222	-0.013
C4	2.322	0.533	-0.196
C5	-1.890	1.083	-0.133
H6	0.691	1.141	1.049
H7	-2.365	-0.983	0.089
H8	2.980	1.348	0.120
H9	2.711	-0.180	-0.928
H10	-1.133	1.860	-0.269
H11	-2.936	1.398	-0.105

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7738	1.7731	2.7492	2.8101	2.4431	2.3928	3.7540	2.9499	3.0681	3.7931
C2	1.7738		2.7660	1.3450	3.0842	1.0963	3.7331	2.1186	2.1374	2.7126	4.1631
C3	1.7731	2.7660		3.9804	1.3465	2.8556	1.0959	4.8267	4.3901	2.1451	2.1137
C4	2.7492	1.3450	3.9804		4.2476	2.1400	4.9335	1.0940	1.0937	3.7017	5.3295
C5	2.8101	3.0842	1.3465	4.2476		2.8394	2.1314	4.8837	4.8370	1.0926	1.0934
H6	2.4431	1.0963	2.8556	2.1400	2.8394		3.8434	2.4795	3.1204	2.3630	3.8154
H7	2.3928	3.7331	1.0959	4.9335	2.1314	3.8434		5.8309	5.2385	3.1183	2.4563
H8	3.7540	2.1186	4.8267	1.0940	4.8837	2.4795	5.8309		1.8718	4.1635	5.9212
H9	2.9499	2.1374	4.3901	1.0937	4.8370	3.1204	5.2385	1.8718		4.4018	5.9215
H10	3.0681	2.7126	2.1451	3.7017	1.0926	2.3630	3.1183	4.1635	4.4018		1.8685
H11	3.7931	4.1631	2.1137	5.3295	1.0934	3.8154	2.4563	5.9212	5.9215	1.8685

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	123.055	S1	C2	H6	114.623
S1	C3	C5	127.993	S1	C3	H7	110.805
C2	S1	C3	102.487	C2	C4	H8	120.248
C2	C4	H9	122.091	C3	C5	H10	122.822
C3	C5	H11	119.707	C4	C2	H6	122.134
C5	C3	H7	121.201	H8	C4	H9	117.653
H10	C5	H11	117.468

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.252
2	C	0.787
3	C	0.822
4	C	0.651
5	C	0.569
6	H	-0.619
7	H	-0.617
8	H	-0.431
9	H	-0.445
10	H	-0.505
11	H	-0.463

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

	x	y	z	Total
	-0.069	0.839	0.154	0.856
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.888	1.572	-0.689
y	1.572	-37.666	1.133
z	-0.689	1.133	-41.177

Traceless
	x	y	z
x	5.534	1.572	-0.689
y	1.572	-0.133	1.133
z	-0.689	1.133	-5.401

Polar
3z²-r²	-10.801
x²-y²	3.778
xy	1.572
xz	-0.689
yz	1.133

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

	x	y	z
x	15.929	-0.279	-0.424
y	-0.279	11.229	0.032
z	-0.424	0.032	8.031

<r²> (average value of r²) Å²

<r²>	169.196
(<r²>)^1/2	13.008

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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