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	-250.362816
Energy at 298.15K	-250.372102
Nuclear repulsion energy	218.575649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3090	3048	13.82
2	A	3084	3041	15.19
3	A	3073	3031	25.93
4	A	3065	3023	31.29
5	A	3032	2991	5.62
6	A	3000	2959	13.23
7	A	2991	2950	27.20
8	A	2986	2945	9.82
9	A	2960	2920	4.45
10	A	2275	2243	9.14
11	A	1475	1455	3.36
12	A	1468	1448	8.12
13	A	1464	1444	6.09
14	A	1457	1437	9.10
15	A	1448	1428	0.24
16	A	1377	1358	2.22
17	A	1369	1351	5.51
18	A	1334	1316	0.36
19	A	1303	1285	1.31
20	A	1274	1257	2.67
21	A	1243	1226	1.64
22	A	1150	1135	2.57
23	A	1108	1092	0.19
24	A	1083	1068	5.42
25	A	1029	1015	1.20
26	A	972	959	2.42
27	A	948	935	6.04
28	A	882	870	0.91
29	A	793	782	0.64
30	A	748	738	4.02
31	A	549	542	0.15
32	A	524	517	1.03
33	A	387	382	0.27
34	A	318	314	0.46
35	A	274	270	0.09
36	A	222	219	0.15
37	A	201	198	1.99
38	A	157	155	4.81
39	A	83	82	1.39

Atom	x (Å)	y (Å)	z (Å)
C1	-1.527	-0.296	0.117
N2	-2.611	-0.697	-0.086
C3	-0.035	1.657	-0.149
H4	-0.157	1.700	-1.243
H5	-0.799	2.303	0.308
H6	0.956	2.062	0.107
C7	2.322	-0.427	0.081
H8	2.473	-0.407	1.174
H9	3.007	-1.182	-0.335
H10	2.631	0.552	-0.320
C11	0.872	-0.768	-0.275
H12	0.734	-0.764	-1.371
H13	0.638	-1.792	0.063
C14	-0.164	0.203	0.355
H15	-0.014	0.197	1.453

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1740	2.4720	2.7767	2.7060	3.4239	3.8512	4.1388	4.6419	4.2654	2.4754	2.7466	2.6312	1.4708	2.0779
N2	1.1740		3.4904	3.6203	3.5273	4.5136	4.9435	5.2463	5.6449	5.3937	3.4885	3.5842	3.4314	2.6448	3.1489
C3	2.4720	3.4904		1.1017	1.1002	1.1003	3.1541	3.5071	4.1649	2.8902	2.5912	2.8181	3.5195	1.5439	2.1673
H4	2.7767	3.6203	1.1017		1.7834	1.7869	3.5247	4.1475	4.3754	3.1533	2.8435	2.6230	3.8118	2.1898	3.0900
H5	2.7060	3.5273	1.1002	1.7834		1.7822	4.1525	4.3361	5.2005	3.9014	3.5438	3.8174	4.3461	2.1942	2.5221
H6	3.4239	4.5136	1.1003	1.7869	1.7822		2.8395	3.0884	3.8638	2.2953	2.8566	3.1966	3.8669	2.1841	2.4957
C7	3.8512	4.9435	3.1541	3.5247	4.1525	2.8395		1.1035	1.1014	1.1017	1.5319	2.1777	2.1679	2.5792	2.7803
H8	4.1388	5.2463	3.5071	4.1475	4.3361	3.0884	1.1035		1.7785	1.7820	2.1896	3.1028	2.5532	2.8280	2.5749
H9	4.6419	5.6449	4.1649	4.3754	5.2005	3.8638	1.1014	1.7785		1.7744	2.1765	2.5327	2.4792	3.5288	3.7723
H10	4.2654	5.3937	2.8902	3.1533	3.9014	2.2953	1.1017	1.7820	1.7744		2.1995	2.5362	3.1001	2.8960	3.2036
C11	2.4754	3.4885	2.5912	2.8435	3.5438	2.8566	1.5319	2.1896	2.1765	2.1995		1.1046	1.1034	1.5530	2.1684
H12	2.7466	3.5842	2.8181	2.6230	3.8174	3.1966	2.1777	3.1028	2.5327	2.5362	1.1046		1.7673	2.1727	3.0755
H13	2.6312	3.4314	3.5195	3.8118	4.3461	3.8669	2.1679	2.5532	2.4792	3.1001	1.1034	1.7673		2.1694	2.5123
C14	1.4708	2.6448	1.5439	2.1898	2.1942	2.1841	2.5792	2.8280	3.5288	2.8960	1.5530	2.1727	2.1694		1.1082
H15	2.0779	3.1489	2.1673	3.0900	2.5221	2.4957	2.7803	2.5749	3.7723	3.2036	2.1684	3.0755	2.5123	1.1082

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	110.138	C1	C14	C11	109.866
C1	C14	H15	106.504	N2	C1	C14	179.329
C3	C14	C11	113.589	C3	C14	H15	108.494
H4	C3	H5	108.183	H4	C3	H6	108.483
H4	C3	C14	110.616	H5	C3	H6	108.169
H5	C3	C14	111.054	H6	C3	C14	110.249
C7	C11	H12	110.325	C7	C11	H13	109.629
C7	C11	C14	113.454	H8	C7	H9	107.538
H8	C7	H10	107.815	H8	C7	C11	111.333
H9	C7	H10	107.293	H9	C7	C11	110.418
H10	C7	C11	112.234	C11	C14	H15	107.971
H12	C11	H13	106.341	H12	C11	C14	108.504
H13	C11	C14	108.321

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

using model chemistry: PBEPBE/6-31G**

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	0.347
2	N	-0.474
3	C	-0.359
4	H	0.142
5	H	0.144
6	H	0.134
7	C	-0.375
8	H	0.126
9	H	0.133
10	H	0.129
11	C	-0.209
12	H	0.133
13	H	0.137
14	C	-0.165
15	H	0.158

	x	y	z	Total
	3.787	1.274	0.468	4.022
CHELPG
AIM
ESP

	x	y	z
x	10.636	0.514	0.259
y	0.514	7.973	0.116
z	0.259	0.116	6.914

<r²>	200.780
(<r²>)^1/2	14.170

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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