CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G

	hartrees
Energy at 0K	-267.622590
Energy at 298.15K	-267.636758
Nuclear repulsion energy	269.954864

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 LSDA/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3540	3468	5.31
2	A	3446	3376	0.74
3	A	3093	3031	26.49
4	A	3058	2996	43.99
5	A	2970	2909	1.55
6	A	2929	2869	55.46
7	A	1632	1599	49.50
8	A	1622	1589	41.37
9	A	1479	1449	15.32
10	A	1476	1446	9.43
11	A	1432	1403	1.61
12	A	1382	1354	24.49
13	A	1339	1312	1.39
14	A	1263	1238	27.40
15	A	1232	1207	11.84
16	A	1163	1139	36.82
17	A	1010	990	0.40
18	A	931	912	7.28
19	A	775	760	6.37
20	A	571	560	232.80
21	A	535	524	74.85
22	A	411	402	15.24
23	A	362	355	302.14
24	A	354	346	136.07
25	A	268	263	17.65
26	A	247	242	3.59
27	A	3667	3592	7.62
28	A	3575	3502	0.17
29	A	3090	3028	0.90
30	A	3056	2994	9.24
31	A	2986	2926	40.10
32	A	2966	2905	47.14
33	A	1461	1431	1.06
34	A	1455	1425	0.86
35	A	1378	1350	18.90
36	A	1352	1324	17.28
37	A	1303	1277	0.01
38	A	1127	1104	1.80
39	A	1020	1000	0.46
40	A	980	960	0.19
41	A	947	928	1.42
42	A	838	821	4.30
43	A	440	432	1.98
44	A	341	334	2.85
45	A	304	298	7.44
46	A	244	239	72.07
47	A	206	202	1.01
48	A	143	140	0.27

Unscaled Zero Point Vibrational Energy (zpe) 35697.9 cm^-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 34973.2 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 LSDA/6-31G

A	B	C
0.14970	0.08698	0.08581

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

Geometric Data calculated at LSDA/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.154	0.421	0.000
H2	1.108	-1.293	0.887
H3	1.108	-1.293	-0.887
N4	-0.638	-2.004	0.000
H5	-1.166	-2.126	0.859
H6	-1.166	-2.126	-0.859
N7	1.380	1.197	0.000
H8	1.939	1.114	-0.853
H9	1.939	1.114	0.853
C10	0.468	-1.095	0.000
C11	-0.638	0.767	-1.246
C12	-0.638	0.767	1.246
H13	-0.041	0.562	-2.156
H14	-0.041	0.562	2.156
H15	-1.557	0.154	1.291
H16	-1.557	0.154	-1.291
H17	-0.913	1.835	-1.244
H18	-0.913	1.835	1.244

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1532	2.1532	2.5512	2.9945	2.9945	1.4511	2.0959	2.0959	1.5477	1.5163	1.5163	2.1698	2.1698	2.1602	2.1602	2.1648	2.1648
H2	2.1532		1.7746	2.0838	2.4218	2.9858	2.6581	3.0845	2.5469	1.1117	3.4415	2.7245	3.7452	2.5245	3.0596	3.7341	4.2912	3.7416
H3	2.1532	1.7746		2.0838	2.9858	2.4218	2.6581	2.5469	3.0845	1.1117	2.7245	3.4415	2.5245	3.7452	3.7341	3.0596	3.7416	4.2912
N4	2.5512	2.0838	2.0838		1.0158	1.0158	3.7846	4.1342	4.1342	1.4325	3.0381	3.0381	3.4044	3.4044	2.6775	2.6775	4.0451	4.0451
H5	2.9945	2.4218	2.9858	1.0158		1.7189	4.2737	4.8029	4.4873	2.1150	3.6164	2.9658	4.1933	3.1891	2.3532	3.1585	4.4920	3.9877
H6	2.9945	2.9858	2.4218	1.0158	1.7189		4.2737	4.4873	4.8029	2.1150	2.9658	3.6164	3.1891	4.1933	3.1585	2.3532	3.9877	4.4920
N7	1.4511	2.6581	2.6581	3.7846	4.2737	4.2737		1.0231	1.0231	2.4667	2.4104	2.4104	2.6597	2.6597	3.3737	3.3737	2.6854	2.6854
H8	2.0959	3.0845	2.5469	4.1342	4.8029	4.4873	1.0231		1.7058	2.7870	2.6297	3.3414	2.4340	3.6443	4.2118	3.6516	2.9673	3.6123
H9	2.0959	2.5469	3.0845	4.1342	4.4873	4.8029	1.0231	1.7058		2.7870	3.3414	2.6297	3.6443	2.4340	3.6516	4.2118	3.6123	2.9673
C10	1.5477	1.1117	1.1117	1.4325	2.1150	2.1150	2.4667	2.7870	2.7870		2.4983	2.4983	2.7665	2.7665	2.7072	2.7072	3.4697	3.4697
C11	1.5163	3.4415	2.7245	3.0381	3.6164	2.9658	2.4104	2.6297	3.3414	2.4983		2.4913	1.1081	3.4601	2.7669	1.1054	1.1030	2.7230
C12	1.5163	2.7245	3.4415	3.0381	2.9658	3.6164	2.4104	3.3414	2.6297	2.4983	2.4913		3.4601	1.1081	1.1054	2.7669	2.7230	1.1030
H13	2.1698	3.7452	2.5245	3.4044	4.1933	3.1891	2.6597	2.4340	3.6443	2.7665	1.1081	3.4601		4.3128	3.7881	1.7924	1.7927	3.7341
H14	2.1698	2.5245	3.7452	3.4044	3.1891	4.1933	2.6597	3.6443	2.4340	2.7665	3.4601	1.1081	4.3128		1.7924	3.7881	3.7341	1.7927
H15	2.1602	3.0596	3.7341	2.6775	2.3532	3.1585	3.3737	4.2118	3.6516	2.7072	2.7669	1.1054	3.7881	1.7924		2.5824	3.1094	1.8009
H16	2.1602	3.7341	3.0596	2.6775	3.1585	2.3532	3.3737	3.6516	4.2118	2.7072	1.1054	2.7669	1.7924	3.7881	2.5824		1.8009	3.1094
H17	2.1648	4.2912	3.7416	4.0451	4.4920	3.9877	2.6854	2.9673	3.6123	3.4697	1.1030	2.7230	1.7927	3.7341	3.1094	1.8009		2.4880
H18	2.1648	3.7416	4.2912	4.0451	3.9877	4.4920	2.6854	3.6123	2.9673	3.4697	2.7230	1.1030	3.7341	1.7927	1.8009	3.1094	2.4880

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	114.691	C1	N7	H9	114.691
C1	C10	H2	106.974	C1	C10	H3	106.974
C1	C10	N4	117.695	C1	C11	H13	110.571
C1	C11	H16	109.979	C1	C11	H17	110.482
C1	C12	H14	110.571	C1	C12	H15	109.979
C1	C12	H18	110.482	H2	C10	H3	105.899
H2	C10	N4	109.329	H3	C10	N4	109.329
H5	N4	H6	115.573	H5	N4	C10	118.517
H6	N4	C10	118.517	N7	C1	C10	110.638
N7	C1	C11	108.620	N7	C1	C12	108.620
H8	N7	H9	112.960	C10	C1	C11	109.243
C10	C1	C12	109.243	C11	C1	C12	110.471
H13	C11	H16	108.140	H13	C11	H17	108.344
H14	C12	H15	108.140	H14	C12	H18	108.344
H15	C12	H18	109.270	H16	C11	H17	109.270

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.115
2	H	0.143
3	H	0.143
4	N	-0.705
5	H	0.306
6	H	0.306
7	N	-0.676
8	H	0.287
9	H	0.287
10	C	-0.181
11	C	-0.471
12	C	-0.471
13	H	0.142
14	H	0.142
15	H	0.141
16	H	0.141
17	H	0.175
18	H	0.175

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

	x	y	z	Total
	-0.171	-0.579	0.000	0.603
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.449	2.060	0.000
y	2.060	-46.403	0.000
z	0.000	0.000	-36.797

Traceless
	x	y	z
x	6.150	2.060	0.000
y	2.060	-10.280	0.000
z	0.000	0.000	4.129

Polar
3z²-r²	8.258
x²-y²	10.953
xy	2.060
xz	0.000
yz	0.000

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

	x	y	z
x	8.637	0.557	0.000
y	0.557	8.356	0.000
z	0.000	0.000	8.758

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G

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: LSDA/6-31G

States and conformations

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