CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G

	hartrees
Energy at 0K	-48.170299
Energy at 298.15K	-48.184922
Nuclear repulsion energy	154.204694

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 HF/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3831	3453	1.78
2	A	3775	3403	0.12
3	A	3309	2982	121.65
4	A	3279	2955	138.90
5	A	3213	2896	59.22
6	A	3198	2883	21.36
7	A	1823	1644	62.93
8	A	1820	1641	28.10
9	A	1646	1484	11.04
10	A	1641	1479	6.94
11	A	1620	1460	1.81
12	A	1564	1410	11.43
13	A	1507	1359	2.83
14	A	1385	1249	17.62
15	A	1347	1215	32.76
16	A	1191	1073	48.12
17	A	1099	990	3.26
18	A	1008	909	6.61
19	A	791	713	8.44
20	A	665	600	356.76
21	A	574	518	42.92
22	A	456	411	61.57
23	A	422	381	375.08
24	A	382	344	3.70
25	A	278	250	6.33
26	A	262	236	3.28
27	A	3969	3577	5.15
28	A	3904	3519	0.82
29	A	3300	2974	1.97
30	A	3274	2951	63.43
31	A	3260	2939	46.92
32	A	3193	2878	106.07
33	A	1630	1470	2.08
34	A	1624	1464	0.01
35	A	1550	1398	17.32
36	A	1504	1356	1.33
37	A	1438	1296	1.48
38	A	1246	1123	0.26
39	A	1117	1007	1.43
40	A	1091	983	0.20
41	A	1034	932	0.07
42	A	916	825	1.25
43	A	469	423	2.55
44	A	360	324	5.31
45	A	282	254	0.03
46	A	246	222	95.82
47	A	228	206	2.10
48	A	128	115	0.68

Unscaled Zero Point Vibrational Energy (zpe) 38922.6 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 35084.9 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 HF/CEP-31G

A	B	C
0.14543	0.08391	0.08302

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

Geometric Data calculated at HF/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.439	0.000
H2	1.491	-0.870	0.875
H3	1.491	-0.870	-0.875
N4	0.108	-2.149	0.000
H5	-0.348	-2.434	0.842
H6	-0.348	-2.434	-0.842
N7	0.907	1.609	0.000
H8	1.444	1.749	-0.835
H9	1.444	1.749	0.835
C10	0.840	-0.881	0.000
C11	-0.879	0.530	-1.266
C12	-0.879	0.530	1.266
H13	-0.266	0.494	-2.170
H14	-0.266	0.494	2.170
H15	-1.594	-0.291	1.311
H16	-1.594	-0.291	-1.311
H17	-1.429	1.468	-1.270
H18	-1.429	1.468	1.270

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1685	2.1685	2.5909	3.0144	3.0144	1.4803	2.1209	2.1209	1.5650	1.5436	1.5436	2.1867	2.1867	2.1892	2.1892	2.1707	2.1707
H2	2.1685		1.7498	2.0779	2.4152	2.9628	2.6930	3.1276	2.6190	1.0910	3.4866	2.7797	3.7703	2.5733	3.1690	3.8250	4.3117	3.7613
H3	2.1685	1.7498		2.0779	2.9628	2.4152	2.6930	2.6190	3.1276	1.0910	2.7797	3.4866	2.5733	3.7703	3.8250	3.1690	3.7613	4.3117
N4	2.5909	2.0779	2.0779		0.9986	0.9986	3.8428	4.2046	4.2046	1.4641	3.1228	3.1228	3.4401	3.4401	2.8403	2.8403	4.1303	4.1303
H5	3.0144	2.4152	2.9628	0.9986		1.6831	4.3167	4.8499	4.5509	2.1285	3.6751	3.0406	4.2011	3.2164	2.5229	3.2831	4.5666	4.0718
H6	3.0144	2.9628	2.4152	0.9986	1.6831		4.3167	4.5509	4.8499	2.1285	3.0406	3.6751	3.2164	4.2011	3.2831	2.5229	4.0718	4.5666
N7	1.4803	2.6930	2.6930	3.8428	4.3167	4.3167		1.0030	1.0030	2.4917	2.4405	2.4405	2.7068	2.7068	3.4034	3.4034	2.6620	2.6620
H8	2.1209	3.1276	2.6190	4.2046	4.8499	4.5509	1.0030		1.6704	2.8250	2.6585	3.3611	2.5058	3.6780	4.2423	3.6902	2.9192	3.5725
H9	2.1209	2.6190	3.1276	4.2046	4.5509	4.8499	1.0030	1.6704		2.8250	3.3611	2.6585	3.6780	2.5058	3.6902	4.2423	3.5725	2.9192
C10	1.5650	1.0910	1.0910	1.4641	2.1285	2.1285	2.4917	2.8250	2.8250		2.5585	2.5585	2.7966	2.7966	2.8265	2.8265	3.5040	3.5040
C11	1.5436	3.4866	2.7797	3.1228	3.6751	3.0406	2.4405	2.6585	3.3611	2.5585		2.5317	1.0928	3.4901	2.7975	1.0895	1.0880	2.7591
C12	1.5436	2.7797	3.4866	3.1228	3.0406	3.6751	2.4405	3.3611	2.6585	2.5585	2.5317		3.4901	1.0928	1.0895	2.7975	2.7591	1.0880
H13	2.1867	3.7703	2.5733	3.4401	4.2011	3.2164	2.7068	2.5058	3.6780	2.7966	1.0928	3.4901		4.3396	3.8076	1.7657	1.7643	3.7593
H14	2.1867	2.5733	3.7703	3.4401	3.2164	4.2011	2.7068	3.6780	2.5058	2.7966	3.4901	1.0928	4.3396		1.7657	3.8076	3.7593	1.7643
H15	2.1892	3.1690	3.8250	2.8403	2.5229	3.2831	3.4034	4.2423	3.6902	2.8265	2.7975	1.0895	3.8076	1.7657		2.6223	3.1277	1.7675
H16	2.1892	3.8250	3.1690	2.8403	3.2831	2.5229	3.4034	3.6902	4.2423	2.8265	1.0895	2.7975	1.7657	3.8076	2.6223		1.7675	3.1277
H17	2.1707	4.3117	3.7613	4.1303	4.5666	4.0718	2.6620	2.9192	3.5725	3.5040	1.0880	2.7591	1.7643	3.7593	3.1277	1.7675		2.5392
H18	2.1707	3.7613	4.3117	4.1303	4.0718	4.5666	2.6620	3.5725	2.9192	3.5040	2.7591	1.0880	3.7593	1.7643	1.7675	3.1277	2.5392

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	115.982	C1	N7	H9	115.982
C1	C10	H2	108.134	C1	C10	H3	108.134
C1	C10	N4	117.554	C1	C11	H13	110.922
C1	C11	H16	111.327	C1	C11	H17	109.941
C1	C12	H14	110.922	C1	C12	H15	111.327
C1	C12	H18	109.941	H2	C10	H3	106.637
H2	C10	N4	107.942	H3	C10	N4	107.942
H5	N4	H6	114.857	H5	N4	C10	118.381
H6	N4	C10	118.381	N7	C1	C10	109.782
N7	C1	C11	107.604	N7	C1	C12	107.604
H8	N7	H9	112.757	C10	C1	C11	110.777
C10	C1	C12	110.777	C11	C1	C12	110.190
H13	C11	H16	108.020	H13	C11	H17	107.996
H14	C12	H15	108.020	H14	C12	H18	107.996
H15	C12	H18	108.532	H16	C11	H17	108.532

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	0.331
2	H	0.114
3	H	0.114
4	N	-0.673
5	H	0.288
6	H	0.288
7	N	-0.705
8	H	0.275
9	H	0.275
10	C	-0.182
11	C	-0.400
12	C	-0.400
13	H	0.097
14	H	0.097
15	H	0.098
16	H	0.098
17	H	0.143
18	H	0.143

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.107	-0.322	0.000	0.340
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.172	5.430	0.000
y	5.430	-46.973	0.000
z	0.000	0.000	-36.901

Traceless
	x	y	z
x	3.765	5.430	0.000
y	5.430	-9.437	0.000
z	0.000	0.000	5.672

Polar
3z²-r²	11.344
x²-y²	8.801
xy	5.430
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.417	0.558	0.000
y	0.558	7.781	0.000
z	0.000	0.000	8.029

<r²> (average value of r²) Å²

<r²>	156.600
(<r²>)^1/2	12.514

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

using model chemistry: HF/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: HF/CEP-31G

States and conformations

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