CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-267.373653
Energy at 298.15K	-267.388323
HF Energy	-267.373653
Nuclear repulsion energy	268.603316

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 HSEh1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3480	3352	0.29
2	A'	3414	3289	3.27
3	A'	3166	3050	28.76
4	A'	3133	3018	42.53
5	A'	3060	2948	0.55
6	A'	3035	2924	41.21
7	A'	1718	1655	42.57
8	A'	1716	1653	5.66
9	A'	1571	1513	14.19
10	A'	1562	1504	8.51
11	A'	1518	1462	0.57
12	A'	1452	1399	20.18
13	A'	1387	1336	0.79
14	A'	1285	1237	14.76
15	A'	1250	1204	16.43
16	A'	1112	1071	9.32
17	A'	1040	1001	0.24
18	A'	939	905	13.37
19	A'	770	742	4.49
20	A'	739	712	281.59
21	A'	620	597	256.18
22	A'	503	485	50.23
23	A'	412	397	24.95
24	A'	363	350	3.51
25	A'	280	270	2.90
26	A'	253	244	4.93
27	A"	3589	3457	0.22
28	A"	3520	3391	1.08
29	A"	3161	3045	0.46
30	A"	3130	3015	10.36
31	A"	3085	2972	33.66
32	A"	3055	2943	35.43
33	A"	1548	1491	1.94
34	A"	1545	1489	0.31
35	A"	1432	1379	25.05
36	A"	1424	1372	3.90
37	A"	1364	1314	1.02
38	A"	1203	1159	0.09
39	A"	1073	1034	1.78
40	A"	1035	997	0.92
41	A"	979	943	0.32
42	A"	864	832	1.12
43	A"	444	428	0.56
44	A"	354	341	20.71
45	A"	331	319	17.25
46	A"	284	274	78.02
47	A"	230	222	0.01
48	A"	124	120	1.49

Unscaled Zero Point Vibrational Energy (zpe) 36775.2 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 35425.6 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 HSEh1PBE/3-21G

A	B	C
0.14783	0.08562	0.08473

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.383	0.218	0.000
H2	1.488	0.812	0.891
H3	1.488	0.812	-0.891
N4	1.985	-1.009	0.000
H5	1.800	-1.575	0.831
H6	1.800	-1.575	-0.831
N7	-0.929	1.599	0.000
H8	-0.598	2.107	-0.831
H9	-0.598	2.107	0.831
C10	1.181	0.250	0.000
C11	-0.929	-0.481	-1.255
C12	-0.929	-0.481	1.255
H13	-0.582	0.038	-2.158
H14	-0.582	0.038	2.158
H15	-0.603	-1.519	1.304
H16	-0.603	-1.519	-1.304
H17	-2.021	-0.448	-1.234
H18	-2.021	-0.448	1.234

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1558	2.1558	2.6671	2.9450	2.9450	1.4847	2.0748	2.0748	1.5648	1.5368	1.5368	2.1751	2.1751	2.1839	2.1839	2.1565	2.1565
H2	2.1558		1.7824	2.0879	2.4088	2.9604	2.6934	2.9989	2.4556	1.0974	3.4813	2.7651	3.7661	2.5474	3.1590	3.8247	4.2917	3.7444
H3	2.1558	1.7824		2.0879	2.9604	2.4088	2.6934	2.4556	2.9989	1.0974	2.7651	3.4813	2.5474	3.7661	3.8247	3.1590	3.7444	4.2917
N4	2.6671	2.0879	2.0879		1.0222	1.0222	3.9107	4.1319	4.1319	1.4937	3.2163	3.2163	3.5131	3.5131	2.9423	2.9423	4.2292	4.2292
H5	2.9450	2.4088	2.9604	1.0222		1.6615	4.2678	4.6981	4.3943	2.0988	3.6049	2.9707	4.1484	3.1680	2.4496	3.2146	4.4872	4.0043
H6	2.9450	2.9604	2.4088	1.0222	1.6615		4.2678	4.3943	4.6981	2.0988	2.9707	3.6049	3.1680	4.1484	3.2146	2.4496	4.0043	4.4872
N7	1.4847	2.6934	2.6934	3.9107	4.2678	4.2678		1.0292	1.0292	2.5047	2.4290	2.4290	2.6865	2.6865	3.3959	3.3959	2.6279	2.6279
H8	2.0748	2.9989	2.4556	4.1319	4.6981	4.3943	1.0292		1.6626	2.7028	2.6432	3.3406	2.4586	3.6362	4.2087	3.6574	2.9526	3.5806
H9	2.0748	2.4556	2.9989	4.1319	4.3943	4.6981	1.0292	1.6626		2.7028	3.3406	2.6432	3.6362	2.4586	3.6574	4.2087	3.5806	2.9526
C10	1.5648	1.0974	1.0974	1.4937	2.0988	2.0988	2.5047	2.7028	2.7028		2.5618	2.5618	2.7951	2.7951	2.8312	2.8312	3.5024	3.5024
C11	1.5368	3.4813	2.7651	3.2163	3.6049	2.9707	2.4290	2.6432	3.3406	2.5618		2.5101	1.0979	3.4700	2.7811	1.0899	1.0930	2.7183
C12	1.5368	2.7651	3.4813	3.2163	2.9707	3.6049	2.4290	3.3406	2.6432	2.5618	2.5101		3.4700	1.0979	1.0899	2.7811	2.7183	1.0930
H13	2.1751	3.7661	2.5474	3.5131	4.1484	3.1680	2.6865	2.4586	3.6362	2.7951	1.0979	3.4700		4.3169	3.7967	1.7763	1.7785	3.7170
H14	2.1751	2.5474	3.7661	3.5131	3.1680	4.1484	2.6865	3.6362	2.4586	2.7951	3.4700	1.0979	4.3169		1.7763	3.7967	3.7170	1.7785
H15	2.1839	3.1590	3.8247	2.9423	2.4496	3.2146	3.3959	4.2087	3.6574	2.8312	2.7811	1.0899	3.7967	1.7763		2.6082	3.0986	1.7790
H16	2.1839	3.8247	3.1590	2.9423	3.2146	2.4496	3.3959	3.6574	4.2087	2.8312	1.0899	2.7811	1.7763	3.7967	2.6082		1.7790	3.0986
H17	2.1565	4.2917	3.7444	4.2292	4.4872	4.0043	2.6279	2.9526	3.5806	3.5024	1.0930	2.7183	1.7785	3.7170	3.0986	1.7790		2.4678
H18	2.1565	3.7444	4.2917	4.2292	4.0043	4.4872	2.6279	3.5806	2.9526	3.5024	2.7183	1.0930	3.7170	1.7785	1.7790	3.0986	2.4678

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	109.925	C1	N7	H9	109.925
C1	C10	H2	106.833	C1	C10	H3	106.833
C1	C10	N4	121.375	C1	C11	H13	110.173
C1	C11	H16	111.347	C1	C11	H17	109.004
C1	C12	H14	110.173	C1	C12	H15	111.347
C1	C12	H18	109.004	H2	C10	H3	108.598
H2	C10	N4	106.367	H3	C10	N4	106.367
H5	N4	H6	108.725	H5	N4	C10	111.695
H6	N4	C10	111.695	N7	C1	C10	110.418
N7	C1	C11	106.998	N7	C1	C12	106.998
H8	N7	H9	107.755	C10	C1	C11	111.369
C10	C1	C12	111.369	C11	C1	C12	109.500
H13	C11	H16	108.559	H13	C11	H17	108.538
H14	C12	H15	108.559	H14	C12	H18	108.538
H15	C12	H18	109.169	H16	C11	H17	109.169

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.040
2	H	0.207
3	H	0.207
4	N	-0.702
5	H	0.286
6	H	0.286
7	N	-0.667
8	H	0.274
9	H	0.274
10	C	-0.226
11	C	-0.565
12	C	-0.565
13	H	0.197
14	H	0.197
15	H	0.190
16	H	0.190
17	H	0.230
18	H	0.230

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

	x	y	z	Total
	-0.183	-0.109	0.000	0.213
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.748	0.600	0.000
y	0.600	-48.987	0.000
z	0.000	0.000	-36.656

Traceless
	x	y	z
x	8.074	0.600	0.000
y	0.600	-13.285	0.000
z	0.000	0.000	5.211

Polar
3z²-r²	10.422
x²-y²	14.239
xy	0.600
xz	0.000
yz	0.000

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

	x	y	z
x	7.909	0.484	0.000
y	0.484	7.291	0.000
z	0.000	0.000	8.009

<r²> (average value of r²) Å²

<r²>	182.612
(<r²>)^1/2	13.513

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

using model chemistry: HSEh1PBE/3-21G

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: HSEh1PBE/3-21G

States and conformations

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