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	-213.710498
Energy at 298.15K	-213.723113
Nuclear repulsion energy	194.484893

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3597	3448	0.30
2	A	3520	3374	2.29
3	A	3119	2990	48.15
4	A	3117	2988	34.86
5	A	3109	2980	79.40
6	A	3103	2974	15.19
7	A	3074	2947	39.26
8	A	3048	2922	21.89
9	A	3038	2913	23.54
10	A	3031	2906	31.35
11	A	2939	2817	85.19
12	A	1710	1640	43.66
13	A	1528	1465	19.71
14	A	1516	1453	5.92
15	A	1511	1449	1.57
16	A	1503	1441	1.45
17	A	1497	1435	2.07
18	A	1437	1378	9.73
19	A	1418	1359	2.76
20	A	1404	1346	12.73
21	A	1377	1320	0.76
22	A	1353	1297	0.34
23	A	1313	1259	4.71
24	A	1238	1187	0.33
25	A	1202	1152	2.00
26	A	1176	1127	5.52
27	A	1101	1056	14.66
28	A	1099	1053	2.82
29	A	970	929	0.39
30	A	947	908	3.16
31	A	933	895	59.30
32	A	924	886	5.69
33	A	857	822	82.21
34	A	808	775	4.03
35	A	481	462	8.28
36	A	408	391	0.43
37	A	351	336	1.22
38	A	284	272	21.50
39	A	254	244	2.37
40	A	230	220	7.10
41	A	201	193	30.56
42	A	117	112	2.70

Atom	x (Å)	y (Å)	z (Å)
N1	-1.990	-0.028	-0.179
H2	-2.787	-0.613	0.038
H3	-2.109	0.821	0.360
C4	-0.759	-0.699	0.221
H5	-0.638	-0.788	1.315
H6	-0.793	-1.720	-0.170
C7	1.734	-0.764	0.034
H8	1.874	-0.775	1.119
H9	1.694	-1.802	-0.304
H10	2.623	-0.307	-0.406
C11	0.550	1.450	0.105
H12	1.447	1.938	-0.282
H13	-0.308	2.025	-0.248
H14	0.585	1.520	1.198
C15	0.472	-0.002	-0.348
H16	0.365	-0.012	-1.438

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0124	1.0129	1.4584	2.1536	2.0730	3.8021	4.1441	4.0913	4.6272	2.9524	3.9608	2.6552	3.3052	2.4687	2.6707
H2	1.0124		1.6189	2.0382	2.5055	2.2904	4.5234	4.7872	4.6489	5.4369	3.9237	4.9534	3.6317	4.1552	3.3388	3.5323
H3	1.0129	1.6189		2.0374	2.3794	2.9101	4.1691	4.3566	4.6673	4.9241	2.7436	3.7815	2.2499	2.9059	2.8002	3.1700
C4	1.4584	2.0382	2.0374		1.1039	1.0937	2.5005	2.7826	2.7405	3.4617	2.5186	3.4744	2.8008	2.7721	1.5252	2.1185
H5	2.1536	2.5055	2.3794	1.1039		1.7596	2.6957	2.5194	3.0146	3.7183	2.8073	3.7850	3.2349	2.6148	2.1486	3.0310
H6	2.0730	2.2904	2.9101	1.0937	1.7596		2.7090	3.1087	2.4918	3.7038	3.4532	4.2905	3.7771	3.7771	2.1409	2.4217
C7	3.8021	4.5234	4.1691	2.5005	2.6957	2.7090		1.0941	1.0928	1.0920	2.5113	2.7354	3.4680	2.8092	1.5223	2.1462
H8	4.1441	4.7872	4.3566	2.7826	2.5194	3.1087	1.0941		1.7643	1.7620	2.7800	3.0828	3.8036	2.6332	2.1710	3.0656
H9	4.0913	4.6489	4.6673	2.7405	3.0146	2.4918	1.0928	1.7643		1.7632	3.4718	3.7488	4.3200	3.8111	2.1762	2.5016
H10	4.6272	5.4369	4.9241	3.4617	3.7183	3.7038	1.0920	1.7620	1.7632		2.7652	2.5378	3.7491	3.1725	2.1728	2.5005
C11	2.9524	3.9237	2.7436	2.5186	2.8073	3.4532	2.5113	2.7800	3.4718	2.7652		1.0921	1.0917	1.0953	1.5230	2.1344
H12	3.9608	4.9534	3.7815	3.4744	3.7850	4.2905	2.7354	3.0828	3.7488	2.5378	1.0921		1.7571	1.7626	2.1720	2.5126
H13	2.6552	3.6317	2.2499	2.8008	3.2349	3.7771	3.4680	3.8036	4.3200	3.7491	1.0917	1.7571		1.7726	2.1746	2.4541
H14	3.3052	4.1552	2.9059	2.7721	2.6148	3.7771	2.8092	2.6332	3.8111	3.1725	1.0953	1.7626	1.7726		2.1726	3.0574
C15	2.4687	3.3388	2.8002	1.5252	2.1486	2.1409	1.5223	2.1710	2.1762	2.1728	1.5230	2.1720	2.1746	2.1726		1.0955
H16	2.6707	3.5323	3.1700	2.1185	3.0310	2.4217	2.1462	3.0656	2.5016	2.5005	2.1344	2.5126	2.4541	3.0574	1.0955

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	113.668	N1	C4	H6	107.780
N1	C4	C15	111.651	H2	N1	H3	106.142
H2	N1	C4	109.848	H3	N1	C4	109.752
C4	C15	C7	110.277	C4	C15	C11	111.434
C4	C15	H16	106.725	H5	C4	H6	106.388
H5	C4	C15	108.560	H6	C4	C15	108.550
C7	C15	C11	111.110	C7	C15	H16	109.053
H8	C7	H9	107.556	H8	C7	H10	107.413
H8	C7	C15	111.096	H9	C7	H10	107.612
H9	C7	C15	111.588	H10	C7	C15	111.370
C11	C15	H16	108.091	H12	C11	H13	107.150
H12	C11	H14	107.373	H12	C11	C15	111.246
H13	C11	H14	108.295	H13	C11	C15	111.482
H14	C11	C15	111.101

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

using model chemistry: B1B95/6-311G*

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	-0.755
2	H	0.321
3	H	0.321
4	C	-0.279
5	H	0.187
6	H	0.216
7	C	-0.637
8	H	0.209
9	H	0.217
10	H	0.220
11	C	-0.662
12	H	0.222
13	H	0.226
14	H	0.208
15	C	-0.233
16	H	0.221

	x	y	z	Total
	-0.308	-0.262	1.171	1.239
CHELPG
AIM
ESP

	x	y	z
x	8.851	-0.017	-0.024
y	-0.017	8.223	-0.002
z	-0.024	-0.002	7.163

<r²>	148.804
(<r²>)^1/2	12.199

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

using model chemistry: B1B95/6-311G*

States and conformations

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