CCCBDB calculation results Page

using model chemistry: B97D3/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/cc-pVQZ

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

Geometric Data calculated at B97D3/cc-pVQZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/cc-pVQZ

	hartrees
Energy at 0K	-554.181989
Energy at 298.15K	-554.187378
HF Energy	-554.181989
Nuclear repulsion energy	201.690410

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-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3182	8.22
2	A	3176	3176	6.67
3	A	3111	3111	3.53
4	A	3099	3099	6.97
5	A	3095	3095	1.75
6	A	3086	3086	3.35
7	A	1605	1605	56.41
8	A	1594	1594	37.72
9	A	1398	1398	7.71
10	A	1391	1391	6.76
11	A	1281	1281	1.15
12	A	1267	1267	6.20
13	A	1040	1040	12.61
14	A	1014	1014	5.18
15	A	976	976	28.68
16	A	956	956	25.20
17	A	891	891	31.92
18	A	855	855	38.49
19	A	719	719	18.09
20	A	673	673	5.11
21	A	610	610	12.69
22	A	589	589	14.83
23	A	464	464	0.64
24	A	362	362	0.52
25	A	227	227	0.68
26	A	152	152	4.11
27	A	87	87	0.84

Unscaled Zero Point Vibrational Energy (zpe) 18448.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18448.8 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-pVQZ

A	B	C
0.27288	0.09022	0.06992

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

Geometric Data calculated at B97D3/cc-pVQZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.029	-0.953	0.011
C2	1.081	0.422	0.313
C3	-1.570	-0.226	-0.014
C4	2.314	0.525	-0.191
C5	-1.892	1.067	-0.130
H6	0.684	1.154	1.013
H7	-2.341	-0.987	0.083
H8	2.966	1.336	0.117
H9	2.708	-0.195	-0.901
H10	-1.150	1.847	-0.260
H11	-2.934	1.369	-0.103

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7576	1.7571	2.7286	2.7909	2.4232	2.3711	3.7253	2.9300	3.0501	3.7658
C2	1.7576		2.7489	1.3355	3.0739	1.0879	3.7077	2.1041	2.1218	2.7083	4.1456
C3	1.7571	2.7489		3.9598	1.3370	2.8357	1.0874	4.7997	4.3696	2.1291	2.0998
C4	2.7286	1.3355	3.9598		4.2407	2.1215	4.9015	1.0855	1.0855	3.7080	5.3154
C5	2.7909	3.0739	1.3370	4.2407		2.8196	2.1130	4.8719	4.8319	1.0843	1.0850
H6	2.4232	1.0879	2.8357	2.1215	2.8196		3.8207	2.4585	3.0953	2.3379	3.7922
H7	2.3711	3.7077	1.0874	4.9015	2.1130	3.8207		5.7932	5.2046	3.0930	2.4364
H8	3.7253	2.1041	4.7997	1.0855	4.8719	2.4585	5.7932		1.8566	4.1651	5.9041
H9	2.9300	2.1218	4.3696	1.0855	4.8319	3.0953	5.2046	1.8566		4.4121	5.9086
H10	3.0501	2.7083	2.1291	3.7080	1.0843	2.3379	3.0930	4.1651	4.4121		1.8532
H11	3.7658	4.1456	2.0998	5.3154	1.0850	3.7922	2.4364	5.9041	5.9086	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	123.230	S1	C2	H6	114.723
S1	C3	C5	128.337	S1	C3	H7	110.722
C2	S1	C3	102.909	C2	C4	H8	120.354
C2	C4	H9	122.080	C3	C5	H10	122.780
C3	C5	H11	119.858	C4	C2	H6	121.860
C5	C3	H7	120.941	H8	C4	H9	117.558
H10	C5	H11	117.360

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.271
2	C	-0.278
3	C	-0.296
4	C	-0.238
5	C	-0.256
6	H	0.143
7	H	0.157
8	H	0.137
9	H	0.119
10	H	0.104
11	H	0.136

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

	x	y	z	Total
	-0.068	0.795	0.164	0.815
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.728	1.521	-0.645
y	1.521	-37.334	1.078
z	-0.645	1.078	-40.744

Traceless
	x	y	z
x	5.311	1.521	-0.645
y	1.521	-0.098	1.078
z	-0.645	1.078	-5.213

Polar
3z²-r²	-10.426
x²-y²	3.606
xy	1.521
xz	-0.645
yz	1.078

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

	x	y	z
x	15.400	-0.238	-0.473
y	-0.238	10.652	0.123
z	-0.473	0.123	7.000

<r²> (average value of r²) Å²

<r²>	167.349
(<r²>)^1/2	12.936

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

using model chemistry: B97D3/cc-pVQZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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