CCCBDB calculation results Page

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

Energy calculated at G4

	hartrees
Energy at 0K	-268.947704
Energy at 298.15K	-268.938620
HF Energy	-269.172786
Nuclear repulsion energy	268.134698

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3498	3375	0.19
2	A	3460	3339	1.72
3	A	3120	3011	42.11
4	A	3095	2986	49.04
5	A	3030	2924	0.85
6	A	3001	2896	44.02
7	A	1663	1605	15.34
8	A	1656	1598	24.27
9	A	1507	1455	6.56
10	A	1501	1448	4.45
11	A	1474	1422	0.66
12	A	1416	1366	8.79
13	A	1373	1324	7.30
14	A	1255	1211	8.51
15	A	1217	1175	23.37
16	A	1105	1066	10.36
17	A	1019	984	1.87
18	A	925	893	115.82
19	A	889	858	106.56
20	A	860	830	156.73
21	A	727	702	10.85
22	A	507	489	9.98
23	A	421	406	8.71
24	A	356	343	0.11
25	A	257	248	3.01
26	A	254	245	1.64
27	A	3579	3454	0.08
28	A	3538	3414	0.66
29	A	3115	3006	0.51
30	A	3092	2984	13.88
31	A	3041	2935	42.40
32	A	3025	2919	35.80
33	A	1491	1439	0.22
34	A	1482	1430	0.11
35	A	1409	1359	2.59
36	A	1392	1343	7.09
37	A	1345	1298	0.36
38	A	1185	1143	0.25
39	A	1055	1018	1.15
40	A	999	964	0.92
41	A	940	907	0.14
42	A	856	826	0.16
43	A	450	434	1.31
44	A	348	336	16.67
45	A	308	297	0.77
46	A	281	271	62.20
47	A	211	204	0.15
48	A	120	116	1.08

Unscaled Zero Point Vibrational Energy (zpe) 36422.4 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 35147.6 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 B3LYP/6-31G(2df,p)

A	B	C
0.14647	0.08484	0.08412

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.438	0.000
H2	1.478	-0.873	0.879
H3	1.478	-0.873	-0.879
N4	0.110	-2.167	0.000
H5	-0.491	-2.243	0.814
H6	-0.491	-2.243	-0.814
N7	0.904	1.603	0.000
H8	1.517	1.557	-0.811
H9	1.517	1.557	0.811
C10	0.818	-0.888	0.000
C11	-0.872	0.533	-1.259
C12	-0.872	0.533	1.259
H13	-0.258	0.482	-2.166
H14	-0.258	0.482	2.166
H15	-1.601	-0.282	1.302
H16	-1.601	-0.282	-1.302
H17	-1.416	1.482	-1.274
H18	-1.416	1.482	1.274

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1619	2.1619	2.6067	2.8445	2.8445	1.4752	2.0529	2.0529	1.5577	1.5345	1.5345	2.1816	2.1816	2.1856	2.1856	2.1720	2.1720
H2	2.1619		1.7571	2.0779	2.4002	2.9363	2.6893	2.9603	2.4314	1.0990	3.4742	2.7652	3.7573	2.5506	3.1642	3.8194	4.3072	3.7517
H3	2.1619	1.7571		2.0779	2.9363	2.4002	2.6893	2.4314	2.9603	1.0990	2.7652	3.4742	2.5506	3.7573	3.8194	3.1642	3.7517	4.3072
N4	2.6067	2.0779	2.0779		1.0151	1.0151	3.8527	4.0630	4.0630	1.4617	3.1370	3.1370	3.4413	3.4413	2.8598	2.8598	4.1550	4.1550
H5	2.8445	2.4002	2.9363	1.0151		1.6284	4.1720	4.5958	4.2988	2.0528	3.4861	2.8378	4.0451	3.0511	2.3062	3.0917	4.3694	3.8656
H6	2.8445	2.9363	2.4002	1.0151	1.6284		4.1720	4.2988	4.5958	2.0528	2.8378	3.4861	3.0511	4.0451	3.0917	2.3062	3.8656	4.3694
N7	1.4752	2.6893	2.6893	3.8527	4.1720	4.1720		1.0181	1.0181	2.4927	2.4258	2.4258	2.7014	2.7014	3.3948	3.3948	2.6493	2.6493
H8	2.0529	2.9603	2.4314	4.0630	4.5958	4.2988	1.0181		1.6228	2.6697	2.6379	3.3233	2.4781	3.6291	4.1922	3.6535	2.9702	3.5995
H9	2.0529	2.4314	2.9603	4.0630	4.2988	4.5958	1.0181	1.6228		2.6697	3.3233	2.6379	3.6291	2.4781	3.6535	4.1922	3.5995	2.9702
C10	1.5577	1.0990	1.0990	1.4617	2.0528	2.0528	2.4927	2.6697	2.6697		2.5421	2.5421	2.7794	2.7794	2.8136	2.8136	3.4970	3.4970
C11	1.5345	3.4742	2.7652	3.1370	3.4861	2.8378	2.4258	2.6379	3.3233	2.5421		2.5178	1.0969	3.4799	2.7846	1.0944	1.0932	2.7586
C12	1.5345	2.7652	3.4742	3.1370	2.8378	3.4861	2.4258	3.3233	2.6379	2.5421	2.5178		3.4799	1.0969	1.0944	2.7846	2.7586	1.0932
H13	2.1816	3.7573	2.5506	3.4413	4.0451	3.0511	2.7014	2.4781	3.6291	2.7794	1.0969	3.4799		4.3318	3.7968	1.7706	1.7710	3.7647
H14	2.1816	2.5506	3.7573	3.4413	3.0511	4.0451	2.7014	3.6291	2.4781	2.7794	3.4799	1.0969	4.3318		1.7706	3.7968	3.7647	1.7710
H15	2.1856	3.1642	3.8194	2.8598	2.3062	3.0917	3.3948	4.1922	3.6535	2.8136	2.7846	1.0944	3.7968	1.7706		2.6041	3.1273	1.7735
H16	2.1856	3.8194	3.1642	2.8598	3.0917	2.3062	3.3948	3.6535	4.1922	2.8136	1.0944	2.7846	1.7706	3.7968	2.6041		1.7735	3.1273
H17	2.1720	4.3072	3.7517	4.1550	4.3694	3.8656	2.6493	2.9702	3.5995	3.4970	1.0932	2.7586	1.7710	3.7647	3.1273	1.7735		2.5479
H18	2.1720	3.7517	4.3072	4.1550	3.8656	4.3694	2.6493	3.5995	2.9702	3.4970	2.7586	1.0932	3.7647	1.7710	1.7735	3.1273	2.5479

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	110.136	C1	N7	H9	110.136
C1	C10	H2	107.681	C1	C10	H3	107.681
C1	C10	N4	119.151	C1	C11	H13	110.922
C1	C11	H16	111.512	C1	C11	H17	110.185
C1	C12	H14	110.922	C1	C12	H15	111.512
C1	C12	H18	110.185	H2	C10	H3	106.143
H2	C10	N4	107.745	H3	C10	N4	107.745
H5	N4	H6	107.507	H5	N4	C10	111.423
H6	N4	C10	111.423	N7	C1	C10	110.676
N7	C1	C11	107.436	N7	C1	C12	107.436
H8	N7	H9	106.530	C10	C1	C11	110.530
C10	C1	C12	110.530	C11	C1	C12	110.139
H13	C11	H16	107.802	H13	C11	H17	107.923
H14	C12	H15	107.802	H14	C12	H18	107.923
H15	C12	H18	108.373	H16	C11	H17	108.373

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.243
2	H	0.089
3	H	0.089
4	N	-0.506
5	H	0.226
6	H	0.226
7	N	-0.520
8	H	0.218
9	H	0.218
10	C	-0.162
11	C	-0.391
12	C	-0.391
13	H	0.103
14	H	0.103
15	H	0.103
16	H	0.103
17	H	0.124
18	H	0.124

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

	x	y	z	Total
	-0.260	-0.068	0.000	0.269
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	183.822
(<r²>)^1/2	13.558

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

using model chemistry: G4

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: G4

States and conformations

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