CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A^'

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-48.697342
Energy at 298.15K	-48.711655
HF Energy	-48.162792
Nuclear repulsion energy	151.609629

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3544	3425	0.43
2	A	3484	3367	2.82
3	A	3147	3041	75.61
4	A	3119	3014	93.53
5	A	3025	2923	39.22
6	A	3019	2918	26.42
7	A	1709	1652	27.08
8	A	1700	1643	34.59
9	A	1534	1483	12.77
10	A	1529	1478	7.28
11	A	1495	1444	0.27
12	A	1446	1398	12.37
13	A	1385	1339	4.69
14	A	1285	1242	13.18
15	A	1243	1201	19.11
16	A	1094	1057	17.48
17	A	1026	991	0.83
18	A	928	897	12.54
19	A	761	735	20.64
20	A	736	711	341.80
21	A	639	617	222.46
22	A	504	487	37.50
23	A	411	398	22.00
24	A	357	345	0.47
25	A	246	238	7.27
26	A	237	229	0.17
27	A	3678	3555	0.19
28	A	3615	3493	0.36
29	A	3142	3036	2.63
30	A	3115	3010	37.60
31	A	3098	2993	42.73
32	A	3016	2915	67.85
33	A	1520	1469	2.12
34	A	1512	1461	0.12
35	A	1432	1384	18.07
36	A	1405	1358	0.13
37	A	1349	1304	1.69
38	A	1176	1137	0.19
39	A	1053	1017	1.32
40	A	1019	984	0.42
41	A	966	933	0.24
42	A	852	823	0.25
43	A	433	418	3.14
44	A	341	330	12.10
45	A	269	259	3.40
46	A	247	238	113.19
47	A	206	199	0.07
48	A	98	95	1.91

Unscaled Zero Point Vibrational Energy (zpe) 36571.8 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 35339.4 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP2/CEP-31G

A	B	C
0.14098	0.08094	0.08011

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.441	0.000
H2	1.490	-0.913	0.899
H3	1.490	-0.913	-0.899
N4	0.078	-2.211	0.000
H5	-0.464	-2.393	0.850
H6	-0.464	-2.393	-0.850
N7	0.941	1.629	0.000
H8	1.525	1.680	-0.847
H9	1.525	1.680	0.847
C10	0.833	-0.913	0.000
C11	-0.885	0.553	-1.286
C12	-0.885	0.553	1.286
H13	-0.255	0.484	-2.203
H14	-0.255	0.484	2.203
H15	-1.643	-0.259	1.320
H16	-1.643	-0.259	-1.320
H17	-1.408	1.532	-1.289
H18	-1.408	1.532	1.289

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.2056	2.2056	2.6532	2.9956	2.9956	1.5153	2.1390	2.1390	1.5896	1.5649	1.5649	2.2178	2.2178	2.2209	2.2209	2.1986	2.1986
H2	2.2056		1.7986	2.1181	2.4519	3.0118	2.7525	3.1264	2.5940	1.1140	3.5451	2.8181	3.8240	2.5883	3.2282	3.8950	4.3782	3.8119
H3	2.2056	1.7986		2.1181	3.0118	2.4519	2.7525	2.5940	3.1264	1.1140	2.8181	3.5451	2.5883	3.8240	3.8950	3.2282	3.8119	4.3782
N4	2.6532	2.1181	2.1181		1.0249	1.0249	3.9358	4.2363	4.2363	1.5016	3.1971	3.1971	3.4967	3.4967	2.9179	2.9179	4.2282	4.2282
H5	2.9956	2.4519	3.0118	1.0249		1.7008	4.3449	4.8400	4.5327	2.1441	3.6639	3.0083	4.2008	3.1865	2.4830	3.2645	4.5690	4.0608
H6	2.9956	3.0118	2.4519	1.0249	1.7008		4.3449	4.5327	4.8400	2.1441	3.0083	3.6639	3.1865	4.2008	3.2645	2.4830	4.0608	4.5690
N7	1.5153	2.7525	2.7525	3.9358	4.3449	4.3449		1.0298	1.0298	2.5443	2.4785	2.4785	2.7555	2.7555	3.4616	3.4616	2.6809	2.6809
H8	2.1390	3.1264	2.5940	4.2363	4.8400	4.5327	1.0298		1.6934	2.8137	2.6956	3.4090	2.5367	3.7276	4.2997	3.7437	2.9693	3.6310
H9	2.1390	2.5940	3.1264	4.2363	4.5327	4.8400	1.0298	1.6934		2.8137	3.4090	2.6956	3.7276	2.5367	3.7437	4.2997	3.6310	2.9693
C10	1.5896	1.1140	1.1140	1.5016	2.1441	2.1441	2.5443	2.8137	2.8137		2.5987	2.5987	2.8262	2.8262	2.8808	2.8808	3.5579	3.5579
C11	1.5649	3.5451	2.8181	3.1971	3.6639	3.0083	2.4785	2.6956	3.4090	2.5987		2.5719	1.1142	3.5456	2.8334	1.1117	1.1095	2.8042
C12	1.5649	2.8181	3.5451	3.1971	3.0083	3.6639	2.4785	3.4090	2.6956	2.5987	2.5719		3.5456	1.1142	1.1117	2.8334	2.8042	1.1095
H13	2.2178	3.8240	2.5883	3.4967	4.2008	3.1865	2.7555	2.5367	3.7276	2.8262	1.1142	3.5456		4.4054	3.8588	1.8045	1.8055	3.8236
H14	2.2178	2.5883	3.8240	3.4967	3.1865	4.2008	2.7555	3.7276	2.5367	2.8262	3.5456	1.1142	4.4054		1.8045	3.8588	3.8236	1.8055
H15	2.2209	3.2282	3.8950	2.9179	2.4830	3.2645	3.4616	4.2997	3.7437	2.8808	2.8334	1.1117	3.8588	1.8045		2.6409	3.1739	1.8064
H16	2.2209	3.8950	3.2282	2.9179	3.2645	2.4830	3.4616	3.7437	4.2997	2.8808	1.1117	2.8334	1.8045	3.8588	2.6409		1.8064	3.1739
H17	2.1986	4.3782	3.8119	4.2282	4.5690	4.0608	2.6809	2.9693	3.6310	3.5579	1.1095	2.8042	1.8055	3.8236	3.1739	1.8064		2.5788
H18	2.1986	3.8119	4.3782	4.2282	4.0608	4.5690	2.6809	3.6310	2.9693	3.5579	2.8042	1.1095	3.8236	1.8055	1.8064	3.1739	2.5788

picture of 2-Methyl-1,2-propanediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N7	H8	112.980	C1	N7	H9	112.980
C1	C10	H2	108.045	C1	C10	H3	108.045
C1	C10	N4	118.230	C1	C11	H13	110.625
C1	C11	H16	111.015	C1	C11	H17	109.413
C1	C12	H14	110.625	C1	C12	H15	111.015
C1	C12	H18	109.413	H2	C10	H3	107.655
H2	C10	N4	107.224	H3	C10	N4	107.224
H5	N4	H6	112.154	H5	N4	C10	114.822
H6	N4	C10	114.822	N7	C1	C10	110.037
N7	C1	C11	107.140	N7	C1	C12	107.140
H8	N7	H9	110.617	C10	C1	C11	110.931
C10	C1	C12	110.931	C11	C1	C12	110.518
H13	C11	H16	108.324	H13	C11	H17	108.572
H14	C12	H15	108.324	H14	C12	H18	108.572
H15	C12	H18	108.835	H16	C11	H17	108.835

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₄H₁₂N₂ (2-Methyl-1,2-propanediamine)

using model chemistry: MP2/CEP-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

All results from a given calculation for C4H12N2 (2-Methyl-1,2-propanediamine)

using model chemistry: MP2/CEP-31G

States and conformations

All results from a given calculation for C₄H₁₂N₂ (2-Methyl-1,2-propanediamine)