CCCBDB calculation results Page

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

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at LSDA/6-311G*

	hartrees
Energy at 0K	-552.282580
Energy at 298.15K	-552.287571
Nuclear repulsion energy	199.695505

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 LSDA/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3116	3.94
2	A	3085	3035	1.98
3	A	3072	3022	4.32
4	A	1645	1618	6.00
5	A	1364	1342	9.95
6	A	1263	1242	0.16
7	A	1028	1012	1.39
8	A	940	924	2.28
9	A	836	823	10.11
10	A	726	714	0.00
11	A	605	595	5.42
12	A	398	392	0.89
13	A	174	171	0.05
14	A	57	56	0.07
15	A	3168	3116	0.77
16	A	3083	3033	1.76
17	A	3072	3022	1.41
18	A	1622	1596	157.39
19	A	1359	1337	0.98
20	A	1240	1220	9.47
21	A	1002	985	28.41
22	A	934	919	84.45
23	A	837	823	85.83
24	A	739	727	32.88
25	A	548	539	30.40
26	A	383	377	3.81
27	A	56	55	1.55

Unscaled Zero Point Vibrational Energy (zpe) 18201.3 cm^-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 17904.6 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 LSDA/6-311G*

A	B	C
0.60856	0.06755	0.06154

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

Geometric Data calculated at LSDA/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.639
C2	0.000	1.346	-0.471
C3	0.000	-1.346	-0.471
C4	0.374	2.577	-0.136
C5	-0.374	-2.577	-0.136
H6	-0.397	1.116	-1.468
H7	0.397	-1.116	-1.468
H8	0.289	3.395	-0.856
H9	0.763	2.818	0.857
H10	-0.289	-3.395	-0.856
H11	-0.763	-2.818	0.857

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7450	1.7450	2.7165	2.7165	2.4171	2.4171	3.7204	2.9278	3.7204	2.9278
C2	1.7450		2.6921	1.3289	3.9546	1.0969	2.6857	2.1043	2.1249	4.7650	4.4371
C3	1.7450	2.6921		3.9546	1.3289	2.6857	1.0969	4.7650	4.4371	2.1043	2.1249
C4	2.7165	1.3289	3.9546		5.2070	2.1210	3.9255	1.0926	1.0944	6.0508	5.6020
C5	2.7165	3.9546	1.3289	5.2070		3.9255	2.1210	6.0508	5.6020	1.0926	1.0944
H6	2.4171	1.0969	2.6857	2.1210	3.9255		2.3693	2.4569	3.1062	4.5536	4.5847
H7	2.4171	2.6857	1.0969	3.9255	2.1210	2.3693		4.5536	4.5847	2.4569	3.1062
H8	3.7204	2.1043	4.7650	1.0926	6.0508	2.4569	4.5536		1.8687	6.8139	6.5299
H9	2.9278	2.1249	4.4371	1.0944	5.6020	3.1062	4.5847	1.8687		6.5299	5.8392
H10	3.7204	4.7650	2.1043	6.0508	1.0926	4.5536	2.4569	6.8139	6.5299		1.8687
H11	2.9278	4.4371	2.1249	5.6020	1.0944	4.5847	3.1062	6.5299	5.8392	1.8687

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	123.632	S1	C2	H6	114.613
S1	C3	C5	123.632	S1	C3	H7	114.613
C2	S1	C3	100.956	C2	C4	H8	120.370
C2	C4	H9	122.231	C3	C5	H10	120.370
C3	C5	H11	122.231	C4	C2	H6	121.649
C5	C3	H7	121.649	H8	C4	H9	117.396
H10	C5	H11	117.396

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G* Charges (e)

Number	Element	Mulliken
1	S	0.302
2	C	-0.416
3	C	-0.416
4	C	-0.469
5	C	-0.469
6	H	0.254
7	H	0.254
8	H	0.240
9	H	0.240
10	H	0.240
11	H	0.240

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	-1.082	1.082
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.101	1.148	0.000
y	1.148	-33.474	0.000
z	0.000	0.000	-35.957

Traceless
	x	y	z
x	-7.386	1.148	0.000
y	1.148	5.555	0.000
z	0.000	0.000	1.831

Polar
3z²-r²	3.661
x²-y²	-8.627
xy	1.148
xz	0.000
yz	0.000

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

	x	y	z
x	5.028	2.011	0.000
y	2.011	17.250	0.000
z	0.000	0.000	7.991

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at LSDA/6-311G*

	hartrees
Energy at 0K	-552.285200
Energy at 298.15K	-552.290633
HF Energy	-552.285200
Nuclear repulsion energy	203.570974

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 LSDA/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3113	3.22
2	A	3164	3113	2.00
3	A	3099	3048	1.94
4	A	3075	3025	1.32
5	A	3070	3020	0.94
6	A	3061	3011	3.13
7	A	1636	1609	50.17
8	A	1623	1596	40.43
9	A	1363	1341	4.56
10	A	1358	1336	8.74
11	A	1256	1235	0.81
12	A	1244	1224	5.84
13	A	1027	1010	12.60
14	A	999	982	13.07
15	A	957	942	28.23
16	A	934	919	43.47
17	A	867	852	47.12
18	A	831	818	53.10
19	A	742	730	11.90
20	A	702	690	5.45
21	A	614	604	18.95
22	A	593	583	22.12
23	A	462	454	0.69
24	A	364	358	0.66
25	A	243	239	1.16
26	A	171	168	5.12
27	A	96	95	1.16

Unscaled Zero Point Vibrational Energy (zpe) 18356.5 cm^-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 18057.2 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 LSDA/6-311G*

A	B	C
0.26137	0.09575	0.07278

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

Geometric Data calculated at LSDA/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.009	-0.977	-0.002
C2	1.049	0.379	0.345
C3	-1.551	-0.198	-0.013
C4	2.252	0.539	-0.194
C5	-1.783	1.106	-0.136
H6	0.659	1.053	1.121
H7	-2.368	-0.917	0.114
H8	2.913	1.340	0.149
H9	2.627	-0.123	-0.980
H10	-0.975	1.825	-0.306
H11	-2.804	1.494	-0.089

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7434	1.7444	2.7139	2.7516	2.4086	2.3810	3.7176	2.9221	2.9855	3.7453
C2	1.7434		2.6871	1.3288	2.9630	1.0985	3.6615	2.1065	2.1219	2.5709	4.0339
C3	1.7444	2.6871		3.8785	1.3302	2.7806	1.0957	4.7244	4.2896	2.1237	2.1062
C4	2.7139	1.3288	3.8785		4.0757	2.1290	4.8541	1.0936	1.0942	3.4761	5.1468
C5	2.7516	2.9630	1.3302	4.0757		2.7467	2.1210	4.7107	4.6557	1.0949	1.0929
H6	2.4086	1.0985	2.7806	2.1290	2.7467		3.7488	2.4715	3.1102	2.3021	3.6940
H7	2.3810	3.6615	1.0957	4.8541	2.1210	3.7488		5.7432	5.1749	3.1043	2.4584
H8	3.7176	2.1065	4.7244	1.0936	4.7107	2.4715	5.7432		1.8706	3.9446	5.7240
H9	2.9221	2.1219	4.2896	1.0942	4.6557	3.1102	5.1749	1.8706		4.1505	5.7365
H10	2.9855	2.5709	2.1237	3.4761	1.0949	2.3021	3.1043	3.9446	4.1505		1.8714
H11	3.7453	4.0339	2.1062	5.1468	1.0929	3.6940	2.4584	5.7240	5.7365	1.8714

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	123.540	S1	C2	H6	113.950
S1	C3	C5	126.473	S1	C3	H7	111.893
C2	S1	C3	100.780	C2	C4	H8	120.512
C2	C4	H9	121.968	C3	C5	H10	121.959
C3	C5	H11	120.423	C4	C2	H6	122.310
C5	C3	H7	121.626	H8	C4	H9	117.516
H10	C5	H11	117.608

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G* Charges (e)

Number	Element	Mulliken
1	S	0.292
2	C	-0.447
3	C	-0.414
4	C	-0.449
5	C	-0.484
6	H	0.268
7	H	0.261
8	H	0.241
9	H	0.247
10	H	0.246
11	H	0.240

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

	x	y	z	Total
	-0.083	0.868	0.206	0.896
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.154	1.658	-0.965
y	1.658	-37.503	1.198
z	-0.965	1.198	-41.132

Traceless
	x	y	z
x	6.163	1.658	-0.965
y	1.658	-0.360	1.198
z	-0.965	1.198	-5.803

Polar
3z²-r²	-11.606
x²-y²	4.348
xy	1.658
xz	-0.965
yz	1.198

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

	x	y	z
x	13.826	-0.073	-0.686
y	-0.073	9.820	0.246
z	-0.686	0.246	5.340

<r²> (average value of r²) Å²

<r²>	162.252
(<r²>)^1/2	12.738

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

using model chemistry: LSDA/6-311G*

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: LSDA/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C1)

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