CCCBDB calculation results Page

using model chemistry: B97D3/aug-cc-pVQZ

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-pVQZ

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

Geometric Data calculated at B97D3/aug-cc-pVQZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/aug-cc-pVQZ

	hartrees
Energy at 0K	-554.183025
Energy at 298.15K	-554.188415
HF Energy	-554.183025
Nuclear repulsion energy	201.680569

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-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3182	7.80
2	A	3176	3176	6.34
3	A	3111	3111	3.16
4	A	3099	3099	6.64
5	A	3095	3095	1.59
6	A	3086	3086	3.15
7	A	1603	1603	59.65
8	A	1593	1593	40.68
9	A	1398	1398	8.21
10	A	1391	1391	7.00
11	A	1282	1282	1.09
12	A	1267	1267	5.98
13	A	1041	1041	12.74
14	A	1014	1014	4.92
15	A	976	976	29.28
16	A	956	956	25.53
17	A	892	892	33.20
18	A	856	856	40.11
19	A	719	719	18.69
20	A	673	673	5.28
21	A	609	609	13.28
22	A	588	588	16.19
23	A	464	464	0.65
24	A	362	362	0.57
25	A	227	227	0.64
26	A	153	153	4.14
27	A	87	87	0.87

Unscaled Zero Point Vibrational Energy (zpe) 18450.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18450.1 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/aug-cc-pVQZ

A	B	C
0.27321	0.09016	0.06989

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

Geometric Data calculated at B97D3/aug-cc-pVQZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.030	-0.952	0.012
C2	1.081	0.423	0.312
C3	-1.570	-0.227	-0.014
C4	2.315	0.524	-0.191
C5	-1.893	1.066	-0.130
H6	0.684	1.157	1.010
H7	-2.340	-0.989	0.081
H8	2.967	1.336	0.116
H9	2.710	-0.198	-0.898
H10	-1.152	1.847	-0.258
H11	-2.935	1.366	-0.104

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7574	1.7569	2.7283	2.7911	2.4235	2.3709	3.7251	2.9297	3.0508	3.7658
C2	1.7574		2.7493	1.3357	3.0747	1.0879	3.7084	2.1042	2.1221	2.7091	4.1467
C3	1.7569	2.7493		3.9608	1.3373	2.8362	1.0875	4.8008	4.3708	2.1296	2.1000
C4	2.7283	1.3357	3.9608		4.2430	2.1217	4.9021	1.0856	1.0856	3.7115	5.3180
C5	2.7911	3.0747	1.3373	4.2430		2.8189	2.1133	4.8741	4.8351	1.0844	1.0850
H6	2.4235	1.0879	2.8362	2.1217	2.8189		3.8224	2.4586	3.0956	2.3350	3.7924
H7	2.3709	3.7084	1.0875	4.9021	2.1133	3.8224		5.7942	5.2047	3.0934	2.4365
H8	3.7251	2.1042	4.8008	1.0856	4.8741	2.4586	5.7942		1.8567	4.1680	5.9069
H9	2.9297	2.1221	4.3708	1.0856	4.8351	3.0956	5.2047	1.8567		4.4172	5.9118
H10	3.0508	2.7091	2.1296	3.7115	1.0844	2.3350	3.0934	4.1680	4.4172		1.8532
H11	3.7658	4.1467	2.1000	5.3180	1.0850	3.7924	2.4365	5.9069	5.9118	1.8532

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	123.203	S1	C2	H6	114.754
S1	C3	C5	128.344	S1	C3	H7	110.719
C2	S1	C3	102.950	C2	C4	H8	120.347
C2	C4	H9	122.088	C3	C5	H10	122.802
C3	C5	H11	119.844	C4	C2	H6	121.856
C5	C3	H7	120.937	H8	C4	H9	117.556
H10	C5	H11	117.352

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.742
2	C	-0.695
3	C	-0.826
4	C	-0.746
5	C	-0.793
6	H	0.366
7	H	0.473
8	H	0.358
9	H	0.354
10	H	0.414
11	H	0.353

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

	x	y	z	Total
	-0.055	0.795	0.149	0.811
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.908	1.527	-0.657
y	1.527	-37.492	1.094
z	-0.657	1.094	-40.966

Traceless
	x	y	z
x	5.321	1.527	-0.657
y	1.527	-0.055	1.094
z	-0.657	1.094	-5.267

Polar
3z²-r²	-10.533
x²-y²	3.584
xy	1.527
xz	-0.657
yz	1.094

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

	x	y	z
x	15.916	-0.277	-0.404
y	-0.277	11.148	0.030
z	-0.404	0.030	7.973

<r²> (average value of r²) Å²

<r²>	167.514
(<r²>)^1/2	12.943

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

using model chemistry: B97D3/aug-cc-pVQZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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