CCCBDB calculation results Page

Home
- All data for one species
- Geometry
  - Experimental
  - Calculated
  - Comparisons
  - 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
Calculated
- Energy
  - Optimized
  - Reaction
    - Reaction Energy 0K
    - Reaction Energy 298K
  - Internal Rotation
  - Orbital
  - Nuclear repulsion energy
  - Correlation
    - Full vs Frozen core energies
    - Partial correlation energies
  - Ion
  - Excited State
  - Basis Set Extrapolation
    - BSE energy
    - BSE Bond lengths
- Geometry
  - Calculated geometry
    - AIM bond orders
    - One type of bond
  - Rotation
  - Point group
  - State symmetry
  - <r2>
    - Sorted by r2
  - Z-matrix
  - Bad Calculations
- Vibrations
  - Frequencies
    - Animated vibrations
    - Anharmonic
  - Zero point energy (ZPE)
  - Scale Factors
  - Bad Calculations
- Electrostatics
  - Charges
  - Dipole
  - Quadrupole
  - Polarizability
  - Spin
    - Spin density
- Entropy and Heat Capacity
- Reaction
  - Reaction Energy 0K
  - Reaction Energy 298K
  - Isodesmic reactions
  - Transition State
- Lookup by property
  - By frequency
Comparisons
- Geometry
- Vibrations
- Energy
  - Reaction
  - Single point vs optimized
  - DFT grid size on energy
  - Semiempirical enthalpy
  - Internal rotation
  - Similar molecules
- Entropy
- Electrostatics
- Ion
Resources
- Info on Results
  - Calculations Done
  - Basis functions used
  - I/O files
- Glossary
- Conversion Forms
- Links
  - NIST Links
  - External links
- Thermochemistry
- Tutorials
  - Vibrations
    - Why scale vibrations
    - Zero-point energies
  - Entropy
    - Methyl rotor entropy
    - Entropy and conformations
  - Energy
  - Electrostatics
    - Dipole parts by point group
    - Quadrupoles
  - Geometry
    - Angle formulas
  - Cost
    - Cost Comparison
    - Timings Comparison
- Bad Calculations
  - Geometry
  - Vibrations
  - Low excited states
  - Oddities
    - NaCN Is not linear
FAQ Help
- Units
  - Choose Units
  - Explanations
- Credits
- Just show me
  - Show me a calculated geometry
- Summary
- Using
- List
  - Recent molecules
    - Choose a few
  - Molecules
  - Geometry
  - Vibrations
    - Big anharmonicity
  - Energy
    - Enthalpy at 0 Kelvin
  - Similar molecules
  - Ions, Dipoles, etc.
- Index of CCCBDB
- Feedback
  - Error form
  - Wants

	hartrees
Energy at 0K	-948.090163
Energy at 298.15K	-948.100640
HF Energy	-947.535684
Nuclear repulsion energy	326.980211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3078	2983	0.00
2	A_g	3032	2938	0.00
3	A_g	2369	2296	0.00
4	A_g	1565	1517	0.00
5	A_g	1550	1502	0.00
6	A_g	1422	1378	0.00
7	A_g	1316	1275	0.00
8	A_g	1078	1045	0.00
9	A_g	1026	994	0.00
10	A_g	819	794	0.00
11	A_g	708	686	0.00
12	A_g	331	320	0.00
13	A_g	201	195	0.00
14	A_u	3140	3043	30.09
15	A_u	3085	2990	14.92
16	A_u	1373	1331	1.44
17	A_u	1147	1111	1.27
18	A_u	907	879	1.75
19	A_u	758	734	5.64
20	A_u	166	161	33.96
21	A_u	104	101	26.04
22	A_u	53	52	6.88
23	B_g	3137	3041	0.00
24	B_g	3064	2970	0.00
25	B_g	1382	1339	0.00
26	B_g	1306	1265	0.00
27	B_g	1062	1029	0.00
28	B_g	797	772	0.00
29	B_g	159	154	0.00
30	B_g	132	128	0.00
31	B_u	3078	2984	33.13
32	B_u	3039	2945	13.77
33	B_u	2369	2296	87.62
34	B_u	1576	1528	7.32
35	B_u	1547	1499	6.67
36	B_u	1389	1346	46.72
37	B_u	1276	1236	32.05
38	B_u	1022	991	4.07
39	B_u	848	822	7.93
40	B_u	670	649	4.63
41	B_u	383	371	8.57
42	B_u	99	96	4.47

Atom	x (Å)	y (Å)	z (Å)
S1	1.362	3.252	0.000
S2	-1.362	-3.252	0.000
C3	1.444	1.327	0.000
C4	-1.444	-1.327	0.000
C5	0.000	0.778	0.000
C6	0.000	-0.778	0.000
H7	2.728	3.467	0.000
H8	-2.728	-3.467	0.000
H9	-0.532	1.147	0.890
H10	-0.532	1.147	-0.890
H11	0.532	-1.147	0.890
H12	0.532	-1.147	-0.890
H13	-1.982	-1.006	-0.898
H14	-1.982	-1.006	0.898
H15	1.982	1.006	-0.898
H16	1.982	1.006	0.898

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		7.0523	1.9269	5.3709	2.8246	4.2545	1.3828	7.8665	2.9691	2.9691	4.5643	4.5643	5.4887	5.4887	2.4972	2.4972
S2	7.0523		5.3709	1.9269	4.2545	2.8246	7.8665	1.3828	4.5643	4.5643	2.9691	2.9691	2.4972	2.4972	5.4887	5.4887
C3	1.9269	5.3709		3.9222	1.5446	2.5527	2.4957	6.3553	2.1746	2.1746	2.7826	2.7826	4.2410	4.2410	1.0952	1.0952
C4	5.3709	1.9269	3.9222		2.5527	1.5446	6.3553	2.4957	2.7826	2.7826	2.1746	2.1746	1.0952	1.0952	4.2410	4.2410
C5	2.8246	4.2545	1.5446	2.5527		1.5561	3.8306	5.0461	1.1005	1.1005	2.1863	2.1863	2.8139	2.8139	2.1878	2.1878
C6	4.2545	2.8246	2.5527	1.5446	1.5561		5.0461	3.8306	2.1863	2.1863	1.1005	1.1005	2.1878	2.1878	2.8139	2.8139
H7	1.3828	7.8665	2.4957	6.3553	3.8306	5.0461		8.8234	4.0996	4.0996	5.1865	5.1865	6.5575	6.5575	2.7238	2.7238
H8	7.8665	1.3828	6.3553	2.4957	5.0461	3.8306	8.8234		5.1865	5.1865	4.0996	4.0996	2.7238	2.7238	6.5575	6.5575
H9	2.9691	4.5643	2.1746	2.7826	1.1005	2.1863	4.0996	5.1865		1.7800	2.5282	3.0919	3.1519	2.5954	3.0883	2.5179
H10	2.9691	4.5643	2.1746	2.7826	1.1005	2.1863	4.0996	5.1865	1.7800		3.0919	2.5282	2.5954	3.1519	2.5179	3.0883
H11	4.5643	2.9691	2.7826	2.1746	2.1863	1.1005	5.1865	4.0996	2.5282	3.0919		1.7800	3.0883	2.5179	3.1519	2.5954
H12	4.5643	2.9691	2.7826	2.1746	2.1863	1.1005	5.1865	4.0996	3.0919	2.5282	1.7800		2.5179	3.0883	2.5954	3.1519
H13	5.4887	2.4972	4.2410	1.0952	2.8139	2.1878	6.5575	2.7238	3.1519	2.5954	3.0883	2.5179		1.7966	4.4452	4.7946
H14	5.4887	2.4972	4.2410	1.0952	2.8139	2.1878	6.5575	2.7238	2.5954	3.1519	2.5179	3.0883	1.7966		4.7946	4.4452
H15	2.4972	5.4887	1.0952	4.2410	2.1878	2.8139	2.7238	6.5575	3.0883	2.5179	3.1519	2.5954	4.4452	4.7946		1.7966
H16	2.4972	5.4887	1.0952	4.2410	2.1878	2.8139	2.7238	6.5575	2.5179	3.0883	2.5954	3.1519	4.7946	4.4452	1.7966

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	108.403	S1	C3	H15	108.274
S1	C3	H16	108.274	S2	C4	C6	108.403
S2	C4	H13	108.274	S2	C4	H14	108.274
C3	S1	H7	96.502	C3	C5	C6	110.825
C3	C5	H9	109.446	C3	C5	H10	109.446
C4	S2	H8	96.502	C4	C6	C5	110.825
C4	C6	H11	109.446	C4	C6	H12	109.446
C5	C3	H15	110.794	C5	C3	H16	110.794
C5	C6	H11	109.567	C5	C6	H12	109.567
C6	C4	H13	110.794	C6	C4	H14	110.794
C6	C5	H9	109.567	C6	C5	H10	109.567
H9	C5	H10	107.939	H11	C6	H12	107.939
H13	C4	H14	110.211	H15	C3	H16	110.211

All results from a given calculation for C₄H₁₀S₂ (1,4-Butanedithiol)

using model chemistry: QCISD/3-21G

States and conformations

	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 C4H10S2 (1,4-Butanedithiol)

using model chemistry: QCISD/3-21G

States and conformations

All results from a given calculation for C₄H₁₀S₂ (1,4-Butanedithiol)