CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-48.300839
Energy at 298.15K	-48.315925
Nuclear repulsion energy	155.226306

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-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3734	3373	0.14
2	A	3701	3343	1.25
3	A	3270	2955	86.01
4	A	3240	2927	101.93
5	A	3183	2876	26.20
6	A	3173	2867	36.44
7	A	1839	1661	20.46
8	A	1835	1658	50.45
9	A	1641	1483	6.96
10	A	1636	1478	4.36
11	A	1614	1458	1.24
12	A	1559	1408	8.20
13	A	1507	1361	10.07
14	A	1376	1243	9.78
15	A	1330	1202	34.41
16	A	1171	1058	23.07
17	A	1103	996	1.07
18	A	1012	914	53.09
19	A	987	892	307.18
20	A	944	853	84.42
21	A	773	698	8.16
22	A	544	492	10.70
23	A	450	407	10.61
24	A	383	346	0.06
25	A	282	255	0.14
26	A	271	245	6.26
27	A	3818	3449	0.04
28	A	3780	3415	0.47
29	A	3262	2947	1.50
30	A	3236	2923	40.46
31	A	3218	2907	50.36
32	A	3170	2864	69.57
33	A	1627	1470	0.45
34	A	1616	1460	0.07
35	A	1551	1401	7.07
36	A	1517	1371	0.85
37	A	1457	1316	0.96
38	A	1277	1154	0.79
39	A	1135	1025	0.99
40	A	1086	981	0.76
41	A	1017	919	0.00
42	A	920	831	0.08
43	A	476	430	2.61
44	A	367	332	16.13
45	A	317	286	4.99
46	A	285	258	91.69
47	A	231	209	0.01
48	A	118	106	2.21

Unscaled Zero Point Vibrational Energy (zpe) 39019.8 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 35250.5 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-121G*

A	B	C
0.14618	0.08485	0.08425

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.434	0.000
H2	1.489	-0.863	0.871
H3	1.489	-0.863	-0.871
N4	0.136	-2.161	0.000
H5	-0.448	-2.260	0.808
H6	-0.448	-2.260	-0.808
N7	0.898	1.604	0.000
H8	1.498	1.585	-0.806
H9	1.498	1.585	0.806
C10	0.836	-0.877	0.000
C11	-0.876	0.532	-1.260
C12	-0.876	0.532	1.260
H13	-0.271	0.471	-2.164
H14	-0.271	0.471	2.164
H15	-1.615	-0.264	1.300
H16	-1.615	-0.264	-1.300
H17	-1.403	1.482	-1.275
H18	-1.403	1.482	1.275

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1578	2.1578	2.5987	2.8483	2.8483	1.4748	2.0539	2.0539	1.5541	1.5378	1.5378	2.1808	2.1808	2.1878	2.1878	2.1658	2.1658
H2	2.1578		1.7429	2.0680	2.3896	2.9203	2.6817	2.9668	2.4482	1.0891	3.4760	2.7733	3.7533	2.5584	3.1904	3.8355	4.2968	3.7442
H3	2.1578	1.7429		2.0680	2.9203	2.3896	2.6817	2.4482	2.9668	1.0891	2.7733	3.4760	2.5584	3.7533	3.8355	3.1904	3.7442	4.2968
N4	2.5987	2.0680	2.0680		1.0024	1.0024	3.8415	4.0668	4.0668	1.4630	3.1415	3.1415	3.4319	3.4319	2.8913	2.8913	4.1551	4.1551
H5	2.8483	2.3896	2.9203	1.0024		1.6169	4.1710	4.6021	4.3098	2.0535	3.5015	2.8613	4.0406	3.0545	2.3645	3.1297	4.3879	3.8900
H6	2.8483	2.9203	2.3896	1.0024	1.6169		4.1710	4.3098	4.6021	2.0535	2.8613	3.5015	3.0545	4.0406	3.1297	2.3645	3.8900	4.3879
N7	1.4748	2.6817	2.6817	3.8415	4.1710	4.1710		1.0050	1.0050	2.4812	2.4253	2.4253	2.7073	2.7073	3.3902	3.3902	2.6328	2.6328
H8	2.0539	2.9668	2.4482	4.0668	4.6021	4.3098	1.0050		1.6112	2.6732	2.6368	3.3184	2.4928	3.6313	4.1888	3.6546	2.9404	3.5712
H9	2.0539	2.4482	2.9668	4.0668	4.3098	4.6021	1.0050	1.6112		2.6732	3.3184	2.6368	3.6313	2.4928	3.6546	4.1888	3.5712	2.9404
C10	1.5541	1.0891	1.0891	1.4630	2.0535	2.0535	2.4812	2.6732	2.6732		2.5502	2.5502	2.7789	2.7789	2.8415	2.8415	3.4924	3.4924
C11	1.5378	3.4760	2.7733	3.1415	3.5015	2.8613	2.4253	2.6368	3.3184	2.5502		2.5194	1.0897	3.4770	2.7808	1.0870	1.0855	2.7570
C12	1.5378	2.7733	3.4760	3.1415	2.8613	3.5015	2.4253	3.3184	2.6368	2.5502	2.5194		3.4770	1.0897	1.0870	2.7808	2.7570	1.0855
H13	2.1808	3.7533	2.5584	3.4319	4.0406	3.0545	2.7073	2.4928	3.6313	2.7789	1.0897	3.4770		4.3272	3.7875	1.7588	1.7584	3.7582
H14	2.1808	2.5584	3.7533	3.4319	3.0545	4.0406	2.7073	3.6313	2.4928	2.7789	3.4770	1.0897	4.3272		1.7588	3.7875	3.7582	1.7584
H15	2.1878	3.1904	3.8355	2.8913	2.3645	3.1297	3.3902	4.1888	3.6546	2.8415	2.7808	1.0870	3.7875	1.7588		2.6002	3.1179	1.7585
H16	2.1878	3.8355	3.1904	2.8913	3.1297	2.3645	3.3902	3.6546	4.1888	2.8415	1.0870	2.7808	1.7588	3.7875	2.6002		1.7585	3.1179
H17	2.1658	4.2968	3.7442	4.1551	4.3879	3.8900	2.6328	2.9404	3.5712	3.4924	1.0855	2.7570	1.7584	3.7582	3.1179	1.7585		2.5494
H18	2.1658	3.7442	4.2968	4.1551	3.8900	4.3879	2.6328	3.5712	2.9404	3.4924	2.7570	1.0855	3.7582	1.7584	1.7585	3.1179	2.5494

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	110.408	C1	N7	H9	110.408
C1	C10	H2	108.153	C1	C10	H3	108.153
C1	C10	N4	118.903	C1	C11	H13	111.051
C1	C11	H16	111.771	C1	C11	H17	110.106
C1	C12	H14	111.051	C1	C12	H15	111.771
C1	C12	H18	110.106	H2	C10	H3	106.285
H2	C10	N4	107.346	H3	C10	N4	107.346
H5	N4	H6	107.515	H5	N4	C10	111.436
H6	N4	C10	111.436	N7	C1	C10	109.975
N7	C1	C11	107.217	N7	C1	C12	107.217
H8	N7	H9	106.567	C10	C1	C11	111.137
C10	C1	C12	111.137	C11	C1	C12	110.005
H13	C11	H16	107.807	H13	C11	H17	107.883
H14	C12	H15	107.807	H14	C12	H18	107.883
H15	C12	H18	108.082	H16	C11	H17	108.082

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	0.379
2	H	0.151
3	H	0.151
4	N	-0.755
5	H	0.324
6	H	0.324
7	N	-0.796
8	H	0.322
9	H	0.322
10	C	-0.224
11	C	-0.597
12	C	-0.597
13	H	0.158
14	H	0.158
15	H	0.150
16	H	0.150
17	H	0.191
18	H	0.191

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

	x	y	z	Total
	-0.311	-0.062	0.000	0.317
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.661	4.843	0.000
y	4.843	-49.601	0.000
z	0.000	0.000	-37.357

Traceless
	x	y	z
x	5.819	4.843	0.000
y	4.843	-12.092	0.000
z	0.000	0.000	6.274

Polar
3z²-r²	12.548
x²-y²	11.941
xy	4.843
xz	0.000
yz	0.000

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

	x	y	z
x	8.532	0.259	0.000
y	0.259	8.712	0.000
z	0.000	0.000	8.787

<r²> (average value of r²) Å²

<r²>	154.461
(<r²>)^1/2	12.428

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

using model chemistry: HF/CEP-121G*

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-121G*

States and conformations

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