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	-213.788529
Energy at 298.15K	-213.801232
Nuclear repulsion energy	194.151732

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3616	3451	0.16
2	A	3539	3378	2.20
3	A	3127	2984	41.29
4	A	3123	2981	44.14
5	A	3116	2974	78.20
6	A	3109	2968	13.00
7	A	3081	2940	37.57
8	A	3054	2915	23.57
9	A	3046	2907	20.96
10	A	3040	2901	31.52
11	A	2950	2815	81.59
12	A	1726	1647	43.72
13	A	1539	1468	20.19
14	A	1525	1456	6.04
15	A	1520	1451	1.62
16	A	1513	1444	1.99
17	A	1505	1437	1.59
18	A	1448	1382	9.98
19	A	1429	1364	2.75
20	A	1416	1352	12.69
21	A	1388	1325	0.88
22	A	1363	1301	0.46
23	A	1323	1263	4.54
24	A	1248	1191	0.44
25	A	1210	1155	2.14
26	A	1184	1130	5.12
27	A	1108	1058	11.91
28	A	1106	1056	6.54
29	A	978	934	0.38
30	A	953	910	1.40
31	A	940	897	50.60
32	A	934	891	12.96
33	A	861	822	89.55
34	A	811	774	4.70
35	A	488	465	7.55
36	A	416	397	0.61
37	A	363	347	0.67
38	A	285	272	17.43
39	A	265	253	3.78
40	A	235	225	10.89
41	A	214	204	29.10
42	A	118	113	4.22

Atom	x (Å)	y (Å)	z (Å)
N1	-1.999	-0.023	-0.185
H2	-2.794	-0.612	0.027
H3	-2.129	0.830	0.344
C4	-0.767	-0.686	0.230
H5	-0.654	-0.761	1.326
H6	-0.801	-1.713	-0.146
C7	1.727	-0.781	0.029
H8	1.875	-0.798	1.113
H9	1.674	-1.818	-0.313
H10	2.619	-0.333	-0.416
C11	0.574	1.451	0.106
H12	1.472	1.926	-0.296
H13	-0.281	2.040	-0.236
H14	0.626	1.525	1.198
C15	0.471	-0.002	-0.344
H16	0.357	-0.012	-1.435

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0119	1.0122	1.4587	2.1531	2.0715	3.8080	4.1585	4.0896	4.6338	2.9792	3.9822	2.6853	3.3464	2.4748	2.6670
H2	1.0119		1.6189	2.0385	2.5086	2.2840	4.5246	4.7981	4.6407	5.4386	3.9503	4.9745	3.6631	4.1995	3.3424	3.5253
H3	1.0122	1.6189		2.0413	2.3820	2.9107	4.1913	4.3910	4.6807	4.9474	2.7837	3.8185	2.2843	2.9674	2.8156	3.1711
C4	1.4587	2.0385	2.0413		1.1043	1.0943	2.5044	2.7886	2.7452	3.4655	2.5263	3.4808	2.8081	2.7869	1.5270	2.1191
H5	2.1531	2.5086	2.3820	1.1043		1.7597	2.7114	2.5383	3.0368	3.7320	2.8087	3.7908	3.2285	2.6227	2.1520	3.0338
H6	2.0715	2.2840	2.9107	1.0943	1.7597		2.7003	3.0965	2.4828	3.6980	3.4593	4.2934	3.7899	3.7853	2.1414	2.4278
C7	3.8080	4.5246	4.1913	2.5044	2.7114	2.7003		1.0947	1.0934	1.0926	2.5136	2.7382	3.4722	2.8097	1.5243	2.1467
H8	4.1585	4.7981	4.3910	2.7886	2.5383	3.0965	1.0947		1.7653	1.7626	2.7869	3.0933	3.8105	2.6385	2.1749	3.0681
H9	4.0896	4.6407	4.6807	2.7452	3.0368	2.4828	1.0934	1.7653		1.7635	3.4748	3.7496	4.3253	3.8152	2.1786	2.5003
H10	4.6338	5.4386	4.9474	3.4655	3.7320	3.6980	1.0926	1.7626	1.7635		2.7638	2.5363	3.7509	3.1664	2.1746	2.5013
C11	2.9792	3.9503	2.7837	2.5263	2.8087	3.4593	2.5136	2.7869	3.4748	2.7638		1.0928	1.0922	1.0957	1.5248	2.1359
H12	3.9822	4.9745	3.8185	3.4808	3.7908	4.2934	2.7382	3.0933	3.7496	2.5363	1.0928		1.7572	1.7632	2.1730	2.5092
H13	2.6853	3.6631	2.2843	2.8081	3.2285	3.7899	3.4722	3.8105	4.3253	3.7509	1.0922	1.7572		1.7729	2.1784	2.4607
H14	3.3464	4.1995	2.9674	2.7869	2.6227	3.7853	2.8097	2.6385	3.8152	3.1664	1.0957	1.7632	1.7729		2.1757	3.0603
C15	2.4748	3.3424	2.8156	1.5270	2.1520	2.1414	1.5243	2.1749	2.1786	2.1746	1.5248	2.1730	2.1784	2.1757		1.0963
H16	2.6670	3.5253	3.1711	2.1191	3.0338	2.4278	2.1467	3.0681	2.5003	2.5013	2.1359	2.5092	2.4607	3.0603	1.0963

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	113.576	N1	C4	H6	107.612
N1	C4	C15	111.955	H2	N1	H3	106.223
H2	N1	C4	109.883	H3	N1	C4	110.099
C4	C15	C7	110.319	C4	C15	C11	111.752
C4	C15	H16	106.612	H5	C4	H6	106.331
H5	C4	C15	108.674	H6	C4	C15	108.423
C7	C15	C11	111.049	C7	C15	H16	108.904
H8	C7	H9	107.558	H8	C7	H10	107.381
H8	C7	C15	111.224	H9	C7	H10	107.546
H9	C7	C15	111.596	H10	C7	C15	111.324
C11	C15	H16	108.038	H12	C11	H13	107.070
H12	C11	H14	107.345	H12	C11	C15	111.155
H13	C11	H14	108.253	H13	C11	C15	111.623
H14	C11	C15	111.190

All results from a given calculation for C(NH₂)H₂C(CH₃)HCH₃ (1-Propanamine, 2-methyl-)

using model chemistry: mPW1PW91/6-311G*

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	N	-0.773
2	H	0.326
3	H	0.326
4	C	-0.273
5	H	0.189
6	H	0.217
7	C	-0.647
8	H	0.213
9	H	0.221
10	H	0.224
11	C	-0.668
12	H	0.225
13	H	0.229
14	H	0.211
15	C	-0.241
16	H	0.221

	x	y	z	Total
	-0.319	-0.251	1.192	1.259
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	149.414
(<r²>)^1/2	12.223

All results from a given calculation for C(NH2)H2C(CH3)HCH3 (1-Propanamine, 2-methyl-)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for C(NH₂)H₂C(CH₃)HCH₃ (1-Propanamine, 2-methyl-)