CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/cc-pVDZ

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 B3LYPultrafine/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/cc-pVDZ

	hartrees
Energy at 0K	-554.198247
Energy at 298.15K	-554.203658
HF Energy	-554.198247
Nuclear repulsion energy	200.401249

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 B3LYPultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3244	3147	6.16
2	A	3240	3143	4.47
3	A	3170	3075	3.65
4	A	3160	3065	5.40
5	A	3148	3053	1.14
6	A	3141	3046	1.56
7	A	1660	1610	47.02
8	A	1650	1601	31.44
9	A	1402	1360	4.92
10	A	1397	1355	4.96
11	A	1289	1250	2.01
12	A	1274	1235	10.97
13	A	1048	1017	12.05
14	A	1021	991	9.43
15	A	991	961	22.48
16	A	978	949	29.70
17	A	920	893	25.73
18	A	885	859	32.45
19	A	730	708	16.66
20	A	683	662	5.31
21	A	618	599	12.19
22	A	599	581	11.08
23	A	463	449	0.49
24	A	363	352	0.45
25	A	215	208	0.74
26	A	148	144	3.96
27	A	87	85	1.03

Unscaled Zero Point Vibrational Energy (zpe) 18760.6 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 18197.7 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 B3LYPultrafine/cc-pVDZ

A	B	C
0.26695	0.08942	0.06924

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

Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.028	-0.964	0.010
C2	1.094	0.418	0.329
C3	-1.582	-0.219	-0.014
C4	2.317	0.533	-0.200
C5	-1.895	1.077	-0.133
H6	0.712	1.137	1.062
H7	-2.361	-0.981	0.088
H8	2.980	1.343	0.116
H9	2.698	-0.176	-0.940
H10	-1.142	1.857	-0.265
H11	-2.942	1.387	-0.105

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7751	1.7740	2.7436	2.8082	2.4476	2.3903	3.7483	2.9415	3.0659	3.7900
C2	1.7751		2.7719	1.3375	3.0956	1.0954	3.7355	2.1111	2.1294	2.7238	4.1736
C3	1.7740	2.7719		3.9752	1.3386	2.8736	1.0948	4.8234	4.3790	2.1361	2.1066
C4	2.7436	1.3375	3.9752		4.2481	2.1293	4.9257	1.0930	1.0929	3.7042	5.3295
C5	2.8082	3.0956	1.3386	4.2481		2.8692	2.1216	4.8888	4.8289	1.0920	1.0924
H6	2.4476	1.0954	2.8736	2.1293	2.8692		3.8573	2.4661	3.1103	2.3912	3.8449
H7	2.3903	3.7355	1.0948	4.9257	2.1216	3.8573		5.8248	5.2249	3.1083	2.4457
H8	3.7483	2.1111	4.8234	1.0930	4.8888	2.4661	5.8248		1.8706	4.1710	5.9267
H9	2.9415	2.1294	4.3790	1.0929	4.8289	3.1103	5.2249	1.8706		4.3964	5.9121
H10	3.0659	2.7238	2.1361	3.7042	1.0920	2.3912	3.1083	4.1710	4.3964		1.8677
H11	3.7900	4.1736	2.1066	5.3295	1.0924	3.8449	2.4457	5.9267	5.9121	1.8677

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	123.024	S1	C2	H6	114.948
S1	C3	C5	128.354	S1	C3	H7	110.618
C2	S1	C3	102.705	C2	C4	H8	120.262
C2	C4	H9	122.045	C3	C5	H10	122.687
C3	C5	H11	119.785	C4	C2	H6	121.830
C5	C3	H7	121.028	H8	C4	H9	117.685
H10	C5	H11	117.528

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	S	0.071
2	C	-0.150
3	C	-0.142
4	C	0.034
5	C	0.020
6	H	0.033
7	H	0.031
8	H	0.029
9	H	0.026
10	H	0.024
11	H	0.023

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

	x	y	z	Total
	-0.081	0.821	0.199	0.849
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.343	1.476	-0.629
y	1.476	-37.077	1.051
z	-0.629	1.051	-40.395

Traceless
	x	y	z
x	5.393	1.476	-0.629
y	1.476	-0.208	1.051
z	-0.629	1.051	-5.185

Polar
3z²-r²	-10.370
x²-y²	3.734
xy	1.476
xz	-0.629
yz	1.051

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

	x	y	z
x	13.690	-0.078	-0.705
y	-0.078	9.235	0.308
z	-0.705	0.308	4.812

<r²> (average value of r²) Å²

<r²>	168.703
(<r²>)^1/2	12.989

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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