CCCBDB calculation results Page

using model chemistry: B97D3/6-31G(2df,p)

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 B97D3/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at B97D3/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/6-31G(2df,p)

	hartrees
Energy at 0K	-554.089574
Energy at 298.15K	-554.094928
HF Energy	-554.089574
Nuclear repulsion energy	201.306846

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 B97D3/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3198	3198	8.61
2	A	3192	3192	6.98
3	A	3126	3126	5.22
4	A	3115	3115	7.07
5	A	3107	3107	2.43
6	A	3099	3099	3.00
7	A	1615	1615	42.80
8	A	1603	1603	28.80
9	A	1393	1393	4.26
10	A	1390	1390	6.94
11	A	1276	1276	2.27
12	A	1259	1259	8.97
13	A	1034	1034	9.82
14	A	1005	1005	7.84
15	A	982	982	25.82
16	A	960	960	23.98
17	A	884	884	26.72
18	A	848	848	30.89
19	A	717	717	15.02
20	A	672	672	5.01
21	A	610	610	10.85
22	A	590	590	10.01
23	A	457	457	0.51
24	A	358	358	0.49
25	A	225	225	0.97
26	A	150	150	4.51
27	A	88	88	0.97

Unscaled Zero Point Vibrational Energy (zpe) 18476.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18476.0 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 B97D3/6-31G(2df,p)

A	B	C
0.26836	0.09052	0.06993

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

Geometric Data calculated at B97D3/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.025	-0.962	0.005
C2	1.081	0.413	0.325
C3	-1.574	-0.220	-0.010
C4	2.310	0.532	-0.192
C5	-1.878	1.079	-0.135
H6	0.683	1.126	1.049
H7	-2.352	-0.975	0.108
H8	2.968	1.339	0.127
H9	2.701	-0.174	-0.922
H10	-1.121	1.845	-0.285
H11	-2.915	1.403	-0.094

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7626	1.7625	2.7370	2.7935	2.4245	2.3791	3.7373	2.9397	3.0458	3.7748
C2	1.7626		2.7497	1.3390	3.0670	1.0908	3.7091	2.1114	2.1275	2.6966	4.1382
C3	1.7625	2.7497		3.9606	1.3402	2.8329	1.0902	4.8042	4.3717	2.1327	2.1079
C4	2.7370	1.3390	3.9606		4.2238	2.1307	4.9087	1.0886	1.0884	3.6754	5.2987
C5	2.7935	3.0670	1.3402	4.2238		2.8212	2.1221	4.8597	4.8120	1.0873	1.0880
H6	2.4245	1.0908	2.8329	2.1307	2.8212		3.8090	2.4735	3.1061	2.3564	3.7856
H7	2.3791	3.7091	1.0902	4.9087	2.1221	3.8090		5.8014	5.2187	3.1024	2.4528
H8	3.7373	2.1114	4.8042	1.0886	4.8597	2.4735	5.8014		1.8600	4.1411	5.8880
H9	2.9397	2.1275	4.3717	1.0884	4.8120	3.1061	5.2187	1.8600		4.3696	5.8923
H10	3.0458	2.6966	2.1327	3.6754	1.0873	2.3564	3.1024	4.1411	4.3696		1.8577
H11	3.7748	4.1382	2.1079	5.2987	1.0880	3.7856	2.4528	5.8880	5.8923	1.8577

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	123.303	S1	C2	H6	114.290
S1	C3	C5	127.880	S1	C3	H7	110.810
C2	S1	C3	102.527	C2	C4	H8	120.513
C2	C4	H9	122.097	C3	C5	H10	122.594
C3	C5	H11	120.111	C4	C2	H6	122.220
C5	C3	H7	121.309	H8	C4	H9	117.378
H10	C5	H11	117.294

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	S	-0.067
2	C	-0.014
3	C	-0.033
4	C	-0.327
5	C	-0.333
6	H	0.130
7	H	0.128
8	H	0.129
9	H	0.135
10	H	0.126
11	H	0.126

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

	x	y	z	Total
	-0.106	0.908	0.215	0.939
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.679	1.481	-0.634
y	1.481	-36.640	1.049
z	-0.634	1.049	-39.669

Traceless
	x	y	z
x	5.476	1.481	-0.634
y	1.481	-0.466	1.049
z	-0.634	1.049	-5.010

Polar
3z²-r²	-10.020
x²-y²	3.961
xy	1.481
xz	-0.634
yz	1.049

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

	x	y	z
x	13.907	-0.068	-0.621
y	-0.068	9.436	0.193
z	-0.621	0.193	5.494

<r²> (average value of r²) Å²

<r²>	166.848
(<r²>)^1/2	12.917

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

using model chemistry: B97D3/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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