CCCBDB calculation results Page

using model chemistry: B97D3/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 B97D3/STO-3G

Rotational Constants (cm^-1) from geometry optimized at B97D3/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/STO-3G

	hartrees
Energy at 0K	-547.850206
Energy at 298.15K	-547.855281
HF Energy	-547.850206
Nuclear repulsion energy	198.644327

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3477	3477	0.31
2	A	3476	3476	0.18
3	A	3367	3367	1.65
4	A	3361	3361	0.09
5	A	3325	3325	21.67
6	A	3321	3321	35.61
7	A	1757	1757	56.19
8	A	1753	1753	14.29
9	A	1530	1530	4.54
10	A	1515	1515	19.28
11	A	1379	1379	1.36
12	A	1364	1364	10.72
13	A	1113	1113	21.53
14	A	1089	1089	2.30
15	A	1047	1047	11.78
16	A	1039	1039	20.00
17	A	890	890	19.48
18	A	875	875	21.48
19	A	791	791	24.42
20	A	757	757	3.26
21	A	614	614	2.87
22	A	593	593	6.24
23	A	488	488	1.04
24	A	379	379	0.11
25	A	232	232	0.61
26	A	130	130	1.64
27	A	79	79	0.57

Unscaled Zero Point Vibrational Energy (zpe) 19871.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19871.2 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/STO-3G

A	B	C
0.27845	0.08604	0.06654

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

Geometric Data calculated at B97D3/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.049	-0.956	-0.006
C2	1.075	0.493	0.191
C3	-1.592	-0.250	0.033
C4	2.392	0.512	-0.102
C5	-1.976	1.035	-0.112
H6	0.584	1.378	0.635
H7	-2.356	-1.036	0.177
H8	3.003	1.405	0.100
H9	2.913	-0.354	-0.539
H10	-1.274	1.862	-0.290
H11	-3.042	1.305	-0.056

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7869	1.7863	2.7665	2.8414	2.4790	2.4128	3.7835	2.9754	3.1262	3.8296
C2	1.7869		2.7729	1.3492	3.1130	1.1043	3.7562	2.1350	2.1523	2.7603	4.2028
C3	1.7863	2.7729		4.0580	1.3493	2.7839	1.1053	4.8846	4.5425	2.1610	2.1283
C4	2.7665	1.3492	4.0580		4.3986	2.1351	5.0012	1.1010	1.1015	3.9105	5.4909
C5	2.8414	3.1130	1.3493	4.3986		2.6891	2.1252	4.9974	5.1004	1.0999	1.1009
H6	2.4790	1.1043	2.7839	2.1351	2.6891		3.8319	2.4773	3.1308	2.1310	3.6918
H7	2.4128	3.7562	1.1053	5.0012	2.1252	3.8319		5.8894	5.3612	3.1290	2.4507
H8	3.7835	2.1350	4.8846	1.1010	4.9974	2.4773	5.8894		1.8736	4.3188	6.0476
H9	2.9754	2.1523	4.5425	1.1015	5.1004	3.1308	5.3612	1.8736		4.7438	6.2005
H10	3.1262	2.7603	2.1610	3.9105	1.0999	2.1310	3.1290	4.3188	4.7438		1.8684
H11	3.8296	4.2028	2.1283	5.4909	1.1009	3.6918	2.4507	6.0476	6.2005	1.8684

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	123.198	S1	C2	H6	116.054
S1	C3	C5	129.443	S1	C3	H7	110.912
C2	S1	C3	101.798	C2	C4	H8	120.893
C2	C4	H9	122.537	C3	C5	H10	123.538
C3	C5	H11	120.263	C4	C2	H6	120.639
C5	C3	H7	119.628	H8	C4	H9	116.567
H10	C5	H11	116.200

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/STO-3G Charges (e)

Number	Element	Mulliken
1	S	0.227
2	C	-0.168
3	C	-0.170
4	C	-0.170
5	C	-0.176
6	H	0.084
7	H	0.081
8	H	0.075
9	H	0.071
10	H	0.070
11	H	0.075

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

	x	y	z	Total
	-0.196	0.102	0.186	0.289
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.278	0.727	-0.429
y	0.727	-33.463	0.442
z	-0.429	0.442	-36.230

Traceless
	x	y	z
x	1.568	0.727	-0.429
y	0.727	1.292	0.442
z	-0.429	0.442	-2.860

Polar
3z²-r²	-5.720
x²-y²	0.185
xy	0.727
xz	-0.429
yz	0.442

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

	x	y	z
x	9.220	-0.124	-0.390
y	-0.124	5.078	0.126
z	-0.390	0.126	1.245

<r²> (average value of r²) Å²

<r²>	171.514
(<r²>)^1/2	13.096

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

using model chemistry: B97D3/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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