CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A
1	2	no	C1	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-546.200600
Energy at 298.15K	-546.206016
Nuclear repulsion energy	199.484564

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 HF/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3809	3110	0.18
2	A	3700	3021	0.40
3	A	3650	2980	1.67
4	A	2034	1661	1.65
5	A	1707	1393	3.31
6	A	1554	1269	0.05
7	A	1253	1023	0.03
8	A	1226	1001	0.00
9	A	1128	921	0.00
10	A	888	725	0.14
11	A	709	579	0.00
12	A	464	379	0.81
13	A	214	175	0.41
14	A	98	80	0.00
15	A	3809	3110	0.14
16	A	3701	3022	4.63
17	A	3648	2979	115.06
18	A	2012	1643	76.13
19	A	1697	1385	24.46
20	A	1523	1244	39.00
21	A	1228	1002	13.73
22	A	1215	992	8.37
23	A	1129	922	37.51
24	A	899	734	25.46
25	A	682	557	2.75
26	A	444	363	0.58
27	A	48	39	0.42

Unscaled Zero Point Vibrational Energy (zpe) 22233.0 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 18153.3 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 HF/STO-3G

A	B	C
0.62215	0.06720	0.06065

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

Geometric Data calculated at HF/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.641
C2	0.000	1.355	-0.490
C3	0.000	-1.355	-0.490
C4	-0.001	2.612	-0.120
C5	0.001	-2.612	-0.120
H6	0.000	1.099	-1.544
H7	-0.000	-1.099	-1.544
H8	-0.001	3.413	-0.845
H9	-0.001	2.914	0.918
H10	0.001	-3.413	-0.845
H11	0.001	-2.914	0.918

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7653	1.7653	2.7205	2.7205	2.4457	2.4457	3.7225	2.9271	3.7225	2.9271
C2	1.7653		2.7105	1.3102	3.9845	1.0841	2.6711	2.0881	2.1008	4.7814	4.4955
C3	1.7653	2.7105		3.9845	1.3102	2.6711	1.0841	4.7814	4.4955	2.0881	2.1008
C4	2.7205	1.3102	3.9845		5.2239	2.0773	3.9751	1.0805	1.0812	6.0684	5.6226
C5	2.7205	3.9845	1.3102	5.2239		3.9751	2.0773	6.0684	5.6226	1.0805	1.0812
H6	2.4457	1.0841	2.6711	2.0773	3.9751		2.1987	2.4168	3.0584	4.5661	4.7082
H7	2.4457	2.6711	1.0841	3.9751	2.0773	2.1987		4.5661	4.7082	2.4168	3.0584
H8	3.7225	2.0881	4.7814	1.0805	6.0684	2.4168	4.5661		1.8326	6.8260	6.5680
H9	2.9271	2.1008	4.4955	1.0812	5.6226	3.0584	4.7082	1.8326		6.5680	5.8278
H10	3.7225	4.7814	2.0881	6.0684	1.0805	4.5661	2.4168	6.8260	6.5680		1.8326
H11	2.9271	4.4955	2.1008	5.6226	1.0812	4.7082	3.0584	6.5680	5.8278	1.8326

picture of Divinyl sulfide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	123.727	S1	C2	H6	116.198
S1	C3	C5	123.727	S1	C3	H7	116.198
C2	S1	C3	100.295	C2	C4	H8	121.422
C2	C4	H9	122.639	C3	C5	H10	121.422
C3	C5	H11	122.639	C4	C2	H6	120.075
C5	C3	H7	120.075	H8	C4	H9	115.939
H10	C5	H11	115.939

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.212
2	C	-0.154
3	C	-0.154
4	C	-0.146
5	C	-0.146
6	H	0.068
7	H	0.068
8	H	0.064
9	H	0.061
10	H	0.064
11	H	0.061

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

	x	y	z	Total
	0.000	0.000	-0.843	0.843
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.520	-0.001	0.000
y	-0.001	-34.026	0.000
z	0.000	0.000	-33.525

Traceless
	x	y	z
x	-2.745	-0.001	0.000
y	-0.001	0.997	0.000
z	0.000	0.000	1.748

Polar
3z²-r²	3.496
x²-y²	-2.495
xy	-0.001
xz	0.000
yz	0.000

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

	x	y	z
x	0.823	-0.003	0.000
y	-0.003	10.012	0.000
z	0.000	0.000	3.869

<r²> (average value of r²) Å²

<r²>	185.783
(<r²>)^1/2	13.630

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-546.198927
Energy at 298.15K	-546.204544
HF Energy	-546.198927
Nuclear repulsion energy	202.253915

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 HF/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3811	3112	0.04	46.69	0.66	0.80
2	A	3807	3108	0.14	50.24	0.73	0.84
3	A	3704	3025	2.32	58.13	0.11	0.20
4	A	3703	3023	3.40	56.49	0.52	0.69
5	A	3654	2983	39.28	31.79	0.25	0.40
6	A	3648	2979	50.32	36.65	0.15	0.26
7	A	2027	1655	28.94	2.68	0.47	0.64
8	A	2019	1649	8.22	31.44	0.11	0.19
9	A	1714	1399	4.86	14.45	0.46	0.63
10	A	1699	1387	10.26	28.55	0.61	0.76
11	A	1544	1260	3.36	16.25	0.31	0.47
12	A	1529	1249	23.97	21.35	0.59	0.74
13	A	1253	1023	1.30	3.19	0.70	0.82
14	A	1241	1013	5.99	2.37	0.65	0.79
15	A	1232	1006	20.43	4.08	0.75	0.86
16	A	1212	989	1.96	1.46	0.69	0.81
17	A	1140	931	16.42	0.98	0.74	0.85
18	A	1127	921	20.31	0.84	0.74	0.85
19	A	905	739	11.03	2.66	0.61	0.75
20	A	852	695	1.17	8.40	0.13	0.22
21	A	718	586	5.12	6.74	0.75	0.85
22	A	701	573	1.92	4.19	0.70	0.83
23	A	534	436	1.22	4.94	0.71	0.83
24	A	416	340	0.25	3.06	0.26	0.41
25	A	260	212	0.77	2.86	0.66	0.79
26	A	130	106	1.27	5.00	0.74	0.85
27	A	79	65	0.95	5.10	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 22329.0 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 18231.6 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 HF/STO-3G

A	B	C
0.28033	0.08996	0.06963

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

Geometric Data calculated at HF/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.037	-0.952	-0.002
C2	1.078	0.451	0.264
C3	-1.570	-0.222	0.022
C4	2.320	0.516	-0.147
C5	-1.910	1.034	-0.131
H6	0.658	1.258	0.853
H7	-2.346	-0.966	0.164
H8	2.950	1.362	0.089
H9	2.783	-0.269	-0.730
H10	-1.198	1.830	-0.297
H11	-2.947	1.336	-0.096

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7665	1.7650	2.7179	2.7840	2.4493	2.3885	3.7212	2.9219	3.0576	3.7613
C2	1.7665		2.7424	1.3101	3.0697	1.0838	3.7065	2.0896	2.1009	2.7199	4.1367
C3	1.7650	2.7424		3.9628	1.3102	2.8008	1.0845	4.7898	4.4177	2.1090	2.0828
C4	2.7179	1.3101	3.9628		4.2616	2.0767	4.9053	1.0812	1.0816	3.7588	5.3307
C5	2.7840	3.0697	1.3102	4.2616		2.7595	2.0684	4.8760	4.9073	1.0799	1.0808
H6	2.4493	1.0838	2.8008	2.0767	2.7595		3.8008	2.4181	3.0581	2.2579	3.7289
H7	2.3885	3.7065	1.0845	4.9053	2.0684	3.8008		5.7855	5.2525	3.0569	2.3938
H8	3.7212	2.0896	4.7898	1.0812	4.8760	2.4181	5.7855		1.8327	4.1926	5.8999
H9	2.9219	2.1009	4.4177	1.0816	4.9073	3.0581	5.2525	1.8327		4.5217	5.9844
H10	3.0576	2.7199	2.1090	3.7588	1.0799	2.2579	3.0569	4.1926	4.5217		1.8278
H11	3.7613	4.1367	2.0828	5.3307	1.0808	3.7289	2.3938	5.8999	5.9844	1.8278

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	123.428	S1	C2	H6	116.420
S1	C3	C5	129.133	S1	C3	H7	111.666
C2	S1	C3	101.891	C2	C4	H8	121.525
C2	C4	H9	122.616	C3	C5	H10	123.578
C3	C5	H11	120.876	C4	C2	H6	120.041
C5	C3	H7	119.183	H8	C4	H9	115.856
H10	C5	H11	115.546

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.207
2	C	-0.155
3	C	-0.154
4	C	-0.140
5	C	-0.149
6	H	0.071
7	H	0.070
8	H	0.064
9	H	0.063
10	H	0.060
11	H	0.064

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

	x	y	z	Total
	-0.210	0.454	0.225	0.549
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.147	0.861	-0.372
y	0.861	-34.586	0.484
z	-0.372	0.484	-35.977

Traceless
	x	y	z
x	2.135	0.861	-0.372
y	0.861	-0.024	0.484
z	-0.372	0.484	-2.111

Polar
3z²-r²	-4.222
x²-y²	1.439
xy	0.861
xz	-0.372
yz	0.484

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

	x	y	z
x	7.760	-0.092	-0.583
y	-0.092	4.813	0.151
z	-0.583	0.151	1.360

<r²> (average value of r²) Å²

<r²>	165.698
(<r²>)^1/2	12.872

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

using model chemistry: HF/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: HF/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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