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	-250.649293
Energy at 298.15K	-250.658688
Nuclear repulsion energy	217.809213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3036	29.77
2	A	3150	3028	37.13
3	A	3139	3018	65.68
4	A	3130	3009	48.63
5	A	3104	2983	5.43
6	A	3058	2939	12.54
7	A	3056	2937	34.51
8	A	3047	2929	4.62
9	A	3041	2924	27.75
10	A	2266	2178	12.59
11	A	1535	1476	5.76
12	A	1528	1469	21.02
13	A	1525	1466	11.64
14	A	1518	1460	13.13
15	A	1513	1455	0.40
16	A	1443	1387	11.68
17	A	1436	1381	11.73
18	A	1389	1336	0.83
19	A	1344	1292	1.06
20	A	1330	1278	0.45
21	A	1293	1243	0.20
22	A	1199	1152	2.93
23	A	1153	1108	0.39
24	A	1130	1087	12.93
25	A	1059	1018	2.37
26	A	1006	967	1.53
27	A	991	953	12.14
28	A	901	866	0.30
29	A	819	788	3.01
30	A	771	741	5.19
31	A	564	543	0.71
32	A	535	515	2.34
33	A	395	380	0.46
34	A	324	312	0.10
35	A	276	265	0.16
36	A	214	206	0.34
37	A	204	196	1.12
38	A	165	158	4.13
39	A	79	76	1.58

Atom	x (Å)	y (Å)	z (Å)
C1	-1.535	-0.298	0.116
N2	-2.629	-0.698	-0.082
C3	-0.033	1.664	-0.150
H4	-0.146	1.707	-1.240
H5	-0.798	2.305	0.300
H6	0.950	2.068	0.114
C7	2.333	-0.431	0.088
H8	2.471	-0.419	1.178
H9	3.016	-1.183	-0.325
H10	2.643	0.546	-0.303
C11	0.876	-0.769	-0.287
H12	0.753	-0.747	-1.378
H13	0.646	-1.792	0.037
C14	-0.162	0.202	0.356
H15	-0.007	0.194	1.446

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1815	2.4853	2.7911	2.7116	3.4318	3.8710	4.1461	4.6580	4.2837	2.4898	2.7698	2.6457	1.4804	2.0844
N2	1.1815		3.5107	3.6458	3.5381	4.5281	4.9724	5.2605	5.6715	5.4218	3.5118	3.6222	3.4554	2.6619	3.1630
C3	2.4853	3.5107		1.0966	1.0958	1.0951	3.1685	3.5169	4.1748	2.9040	2.5999	2.8169	3.5270	1.5524	2.1696
H4	2.7911	3.6458	1.0966		1.7763	1.7789	3.5329	4.1494	4.3808	3.1636	2.8431	2.6170	3.8088	2.1940	3.0859
H5	2.7116	3.5381	1.0958	1.7763		1.7742	4.1635	4.3449	5.2066	3.9120	3.5490	3.8128	4.3527	2.1980	2.5287
H6	3.4318	4.5281	1.0951	1.7789	1.7742		2.8562	3.1039	3.8772	2.3149	2.8660	3.1921	3.8735	2.1866	2.4909
C7	3.8710	4.9724	3.1685	3.5329	4.1635	2.8562		1.0988	1.0971	1.0966	1.5422	2.1792	2.1686	2.5885	2.7769
H8	4.1461	5.2605	3.5169	4.1494	4.3449	3.1039	1.0988		1.7725	1.7765	2.1934	3.0976	2.5525	2.8276	2.5666
H9	4.6580	5.6715	4.1748	4.3808	5.2066	3.8772	1.0971	1.7725		1.7686	2.1804	2.5345	2.4739	3.5337	3.7650
H10	4.2837	5.4218	2.9040	3.1636	3.9120	2.3149	1.0966	1.7765	1.7686		2.2026	2.5301	3.0938	2.9027	3.1950
C11	2.4898	3.5118	2.5999	2.8431	3.5490	2.8660	1.5422	2.1934	2.1804	2.2026		1.0989	1.0982	1.5599	2.1700
H12	2.7698	3.6222	2.8169	2.6170	3.8128	3.1921	2.1792	3.0976	2.5345	2.5301	1.0989		1.7633	2.1784	3.0724
H13	2.6457	3.4554	3.5270	3.8088	4.3527	3.8735	2.1686	2.5525	2.4739	3.0938	1.0982	1.7633		2.1755	2.5214
C14	1.4804	2.6619	1.5524	2.1940	2.1980	2.1866	2.5885	2.8276	3.5337	2.9027	1.5599	2.1784	2.1755		1.1009
H15	2.0844	3.1630	2.1696	3.0859	2.5287	2.4909	2.7769	2.5666	3.7650	3.1950	2.1700	3.0724	2.5214	1.1009

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	110.043	C1	C14	C11	109.925
C1	C14	H15	106.775	N2	C1	C14	179.631
C3	C14	C11	113.310	C3	C14	H15	108.510
H4	C3	H5	108.228	H4	C3	H6	108.513
H4	C3	C14	110.657	H5	C3	H6	108.163
H5	C3	C14	111.027	H6	C3	C14	110.167
C7	C11	H12	110.071	C7	C11	H13	109.284
C7	C11	C14	113.116	H8	C7	H9	107.643
H8	C7	H10	108.030	H8	C7	C11	111.196
H9	C7	H10	107.456	H9	C7	C11	110.271
H10	C7	C11	112.064	C11	C14	H15	108.038
H12	C11	H13	106.757	H12	C11	C14	108.799
H13	C11	C14	108.607

All results from a given calculation for C₅H₉N (Butanenitrile, 2-methyl-)

using model chemistry: B3LYP/SDD

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

Number	Element	Mulliken
1	C	-0.216
2	N	-0.011
3	C	-0.651
4	H	0.209
5	H	0.218
6	H	0.211
7	C	-0.649
8	H	0.196
9	H	0.211
10	H	0.205
11	C	-0.319
12	H	0.194
13	H	0.202
14	C	-0.011
15	H	0.212

	x	y	z	Total
	4.051	1.345	0.518	4.300
CHELPG
AIM
ESP

	x	y	z
x	10.181	0.572	0.276
y	0.572	7.588	0.104
z	0.276	0.104	6.584

<r²>	202.746
(<r²>)^1/2	14.239

All results from a given calculation for C5H9N (Butanenitrile, 2-methyl-)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for C₅H₉N (Butanenitrile, 2-methyl-)