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	-552.293456
Energy at 298.15K	-552.298344
Nuclear repulsion energy	199.683629

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	3176	3137	1.58
2	A	3086	3048	0.00
3	A	3074	3036	6.28
4	A	1641	1621	5.71
5	A	1352	1335	9.59
6	A	1248	1233	0.88
7	A	1017	1005	1.84
8	A	926	914	0.30
9	A	838	828	2.04
10	A	720	711	0.06
11	A	601	593	0.88
12	A	406	401	1.16
13	A	172	170	0.17
14	A	35	35	0.02
15	A	3176	3137	0.10
16	A	3086	3048	0.18
17	A	3077	3039	3.06
18	A	1616	1596	188.98
19	A	1348	1331	0.47
20	A	1219	1204	8.52
21	A	987	975	37.37
22	A	934	923	64.98
23	A	839	829	91.94
24	A	740	731	38.28
25	A	531	525	30.99
26	A	379	374	4.85
27	A	29	29	0.42

Unscaled Zero Point Vibrational Energy (zpe) 18125.5 cm^-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 17902.5 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
0.63659	0.06713	0.06088

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	0.625
C2	0.000	1.347	-0.480
C3	0.000	-1.347	-0.480
C4	0.169	2.613	-0.111
C5	-0.169	-2.613	-0.111
H6	-0.183	1.072	-1.526
H7	0.183	-1.072	-1.526
H8	0.126	3.410	-0.855
H9	0.347	2.900	0.928
H10	-0.126	-3.410	-0.855
H11	-0.347	-2.900	0.928

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7428	1.7428	2.7197	2.7197	2.4100	2.4100	3.7194	2.9359	3.7194	2.9359
C2	1.7428		2.6946	1.3289	3.9807	1.0963	2.6414	2.1000	2.1246	4.7734	4.4877
C3	1.7428	2.6946		3.9807	1.3289	2.6414	1.0963	4.7734	4.4877	2.1000	2.1246
C4	2.7197	1.3289	3.9807		5.2362	2.1210	3.9465	1.0911	1.0930	6.0753	5.6330
C5	2.7197	3.9807	1.3289	5.2362		3.9465	2.1210	6.0753	5.6330	1.0911	1.0930
H6	2.4100	1.0963	2.6414	2.1210	3.9465		2.1743	2.4518	3.1053	4.5316	4.6710
H7	2.4100	2.6414	1.0963	3.9465	2.1210	2.1743		4.5316	4.6710	2.4518	3.1053
H8	3.7194	2.1000	4.7734	1.0911	6.0753	2.4518	4.5316		1.8681	6.8241	6.5735
H9	2.9359	2.1246	4.4877	1.0930	5.6330	3.1053	4.6710	1.8681		6.5735	5.8404
H10	3.7194	4.7734	2.1000	6.0753	1.0911	4.5316	2.4518	6.8241	6.5735		1.8681
H11	2.9359	4.4877	2.1246	5.6330	1.0930	4.6710	3.1053	6.5735	5.8404	1.8681

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	124.050	S1	C2	H6	114.233
S1	C3	C5	124.050	S1	C3	H7	114.233
C2	S1	C3	101.255	C2	C4	H8	120.084
C2	C4	H9	122.327	C3	C5	H10	120.084
C3	C5	H11	122.327	C4	C2	H6	121.693
C5	C3	H7	121.693	H8	C4	H9	117.589
H10	C5	H11	117.589

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.295
2	C	-0.346
3	C	-0.346
4	C	-0.267
5	C	-0.267
6	H	0.167
7	H	0.167
8	H	0.150
9	H	0.148
10	H	0.150
11	H	0.148

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	-1.041	1.041
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.628	0.496	0.000
y	0.496	-33.839	0.000
z	0.000	0.000	-35.411

Traceless
	x	y	z
x	-8.003	0.496	0.000
y	0.496	5.181	0.000
z	0.000	0.000	2.823

Polar
3z²-r²	5.645
x²-y²	-8.790
xy	0.496
xz	0.000
yz	0.000

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

	x	y	z
x	4.590	0.933	0.000
y	0.933	17.777	0.000
z	0.000	0.000	8.196

<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	-552.295922
Energy at 298.15K	-552.301361
HF Energy	-552.295922
Nuclear repulsion energy	203.563863

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	3171	3132	0.94
2	A	3170	3131	1.11
3	A	3103	3065	0.88
4	A	3079	3041	0.39
5	A	3075	3037	1.12
6	A	3064	3026	2.51
7	A	1629	1609	52.33
8	A	1616	1596	42.66
9	A	1350	1333	4.44
10	A	1345	1329	8.70
11	A	1244	1228	0.85
12	A	1231	1216	5.63
13	A	1016	1003	12.43
14	A	987	974	14.51
15	A	956	945	25.86
16	A	936	925	40.33
17	A	876	866	44.07
18	A	843	832	51.52
19	A	740	731	12.49
20	A	700	692	5.38
21	A	614	606	16.68
22	A	594	587	21.16
23	A	462	456	0.75
24	A	363	358	0.63
25	A	239	236	1.06
26	A	170	168	4.88
27	A	94	93	1.04

Unscaled Zero Point Vibrational Energy (zpe) 18333.1 cm^-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 18107.7 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 LSDA/6-311G**

A	B	C
0.26387	0.09529	0.07252

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	0.013	-0.973	0.003
C2	1.048	0.390	0.333
C3	-1.552	-0.203	-0.014
C4	2.261	0.534	-0.190
C5	-1.795	1.099	-0.135
H6	0.642	1.086	1.079
H7	-2.362	-0.930	0.105
H8	2.914	1.344	0.144
H9	2.646	-0.152	-0.949
H10	-0.991	1.824	-0.294
H11	-2.819	1.475	-0.091

Atom - Atom Distances (Å)

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.7432	1.7441	2.7132	2.7529	2.4069	2.3773	3.7153	2.9183	2.9858	3.7438
C2	1.7432		2.6893	1.3289	2.9662	1.0976	3.6636	2.1042	2.1197	2.5694	4.0377
C3	1.7441	2.6893		3.8879	1.3303	2.7701	1.0947	4.7292	4.3019	2.1218	2.1036
C4	2.7132	1.3289	3.8879		4.0951	2.1295	4.8583	1.0925	1.0931	3.4998	5.1670
C5	2.7529	2.9662	1.3303	4.0951		2.7226	2.1211	4.7229	4.6849	1.0937	1.0917
H6	2.4069	1.0976	2.7701	2.1295	2.7226		3.7470	2.4702	3.1083	2.2580	3.6742
H7	2.3773	3.6636	1.0947	4.8583	2.1211	3.7470		5.7453	5.1770	3.1023	2.4559
H8	3.7153	2.1042	4.7292	1.0925	4.7229	2.4702	5.7453		1.8713	3.9583	5.7388
H9	2.9183	2.1197	4.3019	1.0931	4.6849	3.1083	5.1770	1.8713		4.1902	5.7659
H10	2.9858	2.5694	2.1218	3.4998	1.0937	2.2580	3.1023	3.9583	4.1902		1.8719
H11	3.7438	4.0377	2.1036	5.1670	1.0917	3.6742	2.4559	5.7388	5.7659	1.8719

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	123.501	S1	C2	H6	113.892
S1	C3	C5	126.598	S1	C3	H7	111.692
C2	S1	C3	100.921	C2	C4	H8	120.377
C2	C4	H9	121.835	C3	C5	H10	121.865
C3	C5	H11	120.258	C4	C2	H6	122.426
C5	C3	H7	121.705	H8	C4	H9	117.783
H10	C5	H11	117.870

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.273
2	C	-0.380
3	C	-0.348
4	C	-0.246
5	C	-0.277
6	H	0.188
7	H	0.181
8	H	0.151
9	H	0.157
10	H	0.152
11	H	0.150

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

	x	y	z	Total
	-0.088	0.838	0.191	0.864
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.271	1.589	-0.897
y	1.589	-37.439	1.147
z	-0.897	1.147	-41.093

Traceless
	x	y	z
x	5.995	1.589	-0.897
y	1.589	-0.256	1.147
z	-0.897	1.147	-5.739

Polar
3z²-r²	-11.477
x²-y²	4.168
xy	1.589
xz	-0.897
yz	1.147

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

	x	y	z
x	14.005	-0.108	-0.659
y	-0.108	9.892	0.241
z	-0.659	0.241	5.376

<r²> (average value of r²) Å²

<r²>	162.550
(<r²>)^1/2	12.750

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)