CCCBDB calculation results Page

using model chemistry: B3LYP/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 B3LYP/cc-pVQZ

Rotational Constants (cm^-1) from geometry optimized at B3LYP/cc-pVQZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/cc-pVQZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/cc-pVQZ

	hartrees
Energy at 0K	-554.287546
Energy at 298.15K	-554.293013
HF Energy	-554.287546
Nuclear repulsion energy	201.893904

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 B3LYP/cc-pVQZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3229	3128	5.92
2	A	3224	3123	4.22
3	A	3161	3062	2.11
4	A	3152	3054	4.77
5	A	3145	3047	1.12
6	A	3138	3040	1.79
7	A	1650	1598	53.62
8	A	1639	1588	37.28
9	A	1429	1385	6.92
10	A	1424	1379	6.03
11	A	1310	1269	1.41
12	A	1294	1254	7.12
13	A	1064	1030	11.84
14	A	1036	1004	7.58
15	A	1002	971	22.65
16	A	991	960	25.39
17	A	941	911	35.50
18	A	905	877	42.96
19	A	734	711	18.27
20	A	685	663	4.71
21	A	625	606	13.50
22	A	605	587	15.16
23	A	469	454	0.74
24	A	366	354	0.46
25	A	215	209	0.79
26	A	154	149	3.91
27	A	88	85	0.98

Unscaled Zero Point Vibrational Energy (zpe) 18836.1 cm^-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 18248.4 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 B3LYP/cc-pVQZ

A	B	C
0.27509	0.08992	0.06988

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

Geometric Data calculated at B3LYP/cc-pVQZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.031	-0.949	0.016
C2	1.089	0.425	0.312
C3	-1.570	-0.224	-0.020
C4	2.312	0.523	-0.196
C5	-1.901	1.059	-0.126
H6	0.705	1.156	1.012
H7	-2.334	-0.988	0.060
H8	2.967	1.330	0.103
H9	2.701	-0.196	-0.904
H10	-1.171	1.847	-0.235
H11	-2.942	1.350	-0.113

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7596	1.7583	2.7234	2.7904	2.4249	2.3659	3.7175	2.9228	3.0537	3.7602
C2	1.7596		2.7578	1.3279	3.0881	1.0831	3.7121	2.0945	2.1121	2.7256	4.1574
C3	1.7583	2.7578		3.9579	1.3292	2.8546	1.0828	4.7974	4.3617	2.1201	2.0896
C4	2.7234	1.3279	3.9579		4.2480	2.1083	4.8926	1.0810	1.0811	3.7264	5.3194
C5	2.7904	3.0881	1.3292	4.2480		2.8456	2.0999	4.8807	4.8328	1.0799	1.0805
H6	2.4249	1.0831	2.8546	2.1083	2.8456		3.8392	2.4439	3.0796	2.3563	3.8211
H7	2.3659	3.7121	1.0828	4.8926	2.0999	3.8392		5.7854	5.1872	3.0780	2.4212
H8	3.7175	2.0945	4.7974	1.0810	4.8807	2.4439	5.7854		1.8471	4.1833	5.9123
H9	2.9228	2.1121	4.3617	1.0811	4.8328	3.0796	5.1872	1.8471		4.4279	5.9035
H10	3.0537	2.7256	2.1201	3.7264	1.0799	2.3563	3.0780	4.1833	4.4279		1.8434
H11	3.7602	4.1574	2.0896	5.3194	1.0805	3.8211	2.4212	5.9123	5.9035	1.8434

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	123.176	S1	C2	H6	114.998
S1	C3	C5	128.779	S1	C3	H7	110.503
C2	S1	C3	103.247	C2	C4	H8	120.447
C2	C4	H9	122.172	C3	C5	H10	122.959
C3	C5	H11	119.906	C4	C2	H6	121.630
C5	C3	H7	120.717	H8	C4	H9	117.375
H10	C5	H11	117.133

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVQZ Charges (e)

Number	Element	Mulliken
1	S	0.274
2	C	-0.267
3	C	-0.268
4	C	-0.203
5	C	-0.228
6	H	0.135
7	H	0.138
8	H	0.114
9	H	0.101
10	H	0.088
11	H	0.115

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

	x	y	z	Total
	-0.057	0.856	0.151	0.871
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.765	1.559	-0.615
y	1.559	-37.586	1.125
z	-0.615	1.125	-41.076

Traceless
	x	y	z
x	5.566	1.559	-0.615
y	1.559	-0.166	1.125
z	-0.615	1.125	-5.400

Polar
3z²-r²	-10.800
x²-y²	3.821
xy	1.559
xz	-0.615
yz	1.125

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

	x	y	z
x	14.872	-0.263	-0.490
y	-0.263	10.452	0.115
z	-0.490	0.115	6.889

<r²> (average value of r²) Å²

<r²>	167.534
(<r²>)^1/2	12.944

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

using model chemistry: B3LYP/cc-pVQZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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