CCCBDB calculation results Page

using model chemistry: HSEh1PBE/STO-3G

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 HSEh1PBE/STO-3G

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/STO-3G

	hartrees
Energy at 0K	-547.589808
Energy at 298.15K	-547.595088
HF Energy	-547.589808
Nuclear repulsion energy	200.553509

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 HSEh1PBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3599	3179	0.09
2	A	3598	3177	0.47
3	A	3492	3083	3.13
4	A	3488	3080	0.97
5	A	3446	3043	31.60
6	A	3441	3039	50.40
7	A	1843	1627	54.86
8	A	1836	1621	18.82
9	A	1578	1394	4.68
10	A	1563	1380	11.78
11	A	1423	1257	1.99
12	A	1404	1240	11.68
13	A	1150	1015	23.01
14	A	1124	992	2.85
15	A	1102	973	7.50
16	A	1097	968	23.36
17	A	969	856	22.06
18	A	955	843	25.05
19	A	837	739	24.09
20	A	797	704	2.79
21	A	648	573	2.57
22	A	627	554	6.31
23	A	507	448	1.41
24	A	391	345	0.12
25	A	235	207	0.65
26	A	137	121	1.44
27	A	81	72	0.64

Unscaled Zero Point Vibrational Energy (zpe) 20681.8 cm^-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 18264.1 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 HSEh1PBE/STO-3G

A	B	C
0.28608	0.08743	0.06764

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

Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.050	-0.944	-0.002
C2	1.066	0.493	0.172
C3	-1.576	-0.251	0.027
C4	2.373	0.504	-0.094
C5	-1.965	1.019	-0.101
H6	0.575	1.387	0.574
H7	-2.334	-1.034	0.152
H8	2.977	1.397	0.086
H9	2.900	-0.368	-0.490
H10	-1.275	1.851	-0.255
H11	-3.026	1.279	-0.055

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7686	1.7679	2.7389	2.8150	2.4579	2.3903	3.7487	2.9486	3.1032	3.7948
C2	1.7686		2.7485	1.3345	3.0882	1.0958	3.7268	2.1157	2.1325	2.7392	4.1721
C3	1.7679	2.7485		4.0226	1.3344	2.7584	1.0969	4.8423	4.5079	2.1418	2.1086
C4	2.7389	1.3345	4.0226		4.3689	2.1119	4.9579	1.0927	1.0933	3.8922	5.4542
C5	2.8150	3.0882	1.3344	4.3689		2.6538	2.1015	4.9599	5.0745	1.0918	1.0926
H6	2.4579	1.0958	2.7584	2.1119	2.6538		3.8080	2.4510	3.1018	2.0791	3.6566
H7	2.3903	3.7268	1.0969	4.9579	2.1015	3.8080		5.8408	5.3151	3.1001	2.4229
H8	3.7487	2.1157	4.8423	1.0927	4.9599	2.4510	5.8408		1.8582	4.2894	6.0052
H9	2.9486	2.1325	4.5079	1.0933	5.0745	3.1018	5.3151	1.8582		4.7342	6.1659
H10	3.1032	2.7392	2.1418	3.8922	1.0918	2.0791	3.1001	4.2894	4.7342		1.8527
H11	3.7948	4.1721	2.1086	5.4542	1.0926	3.6566	2.4229	6.0052	6.1659	1.8527

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	123.321	S1	C2	H6	116.221
S1	C3	C5	129.769	S1	C3	H7	110.919
C2	S1	C3	102.004	C2	C4	H8	120.982
C2	C4	H9	122.586	C3	C5	H10	123.657
C3	C5	H11	120.319	C4	C2	H6	120.369
C5	C3	H7	119.300	H8	C4	H9	116.429
H10	C5	H11	116.024

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	S	0.229
2	C	-0.179
3	C	-0.181
4	C	-0.182
5	C	-0.188
6	H	0.091
7	H	0.089
8	H	0.082
9	H	0.079
10	H	0.077
11	H	0.083

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

	x	y	z	Total
	-0.233	0.221	0.175	0.366
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.929	0.766	-0.396
y	0.766	-33.416	0.421
z	-0.396	0.421	-36.238

Traceless
	x	y	z
x	1.898	0.766	-0.396
y	0.766	1.167	0.421
z	-0.396	0.421	-3.065

Polar
3z²-r²	-6.131
x²-y²	0.488
xy	0.766
xz	-0.396
yz	0.421

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

	x	y	z
x	8.634	-0.162	-0.364
y	-0.162	4.914	0.112
z	-0.364	0.112	1.145

<r²> (average value of r²) Å²

<r²>	168.864
(<r²>)^1/2	12.995

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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