CCCBDB calculation results Page

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

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-267.230819
Energy at 298.15K	-267.245647
Nuclear repulsion energy	269.204844

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3829	3457	4.54
2	A	3770	3403	0.46
3	A	3285	2966	61.04
4	A	3254	2938	74.64
5	A	3188	2878	9.46
6	A	3177	2869	48.27
7	A	1838	1660	78.28
8	A	1837	1658	5.30
9	A	1666	1504	9.66
10	A	1663	1501	5.57
11	A	1639	1480	1.49
12	A	1579	1426	9.99
13	A	1523	1375	2.67
14	A	1380	1246	15.83
15	A	1355	1224	23.81
16	A	1194	1078	37.75
17	A	1101	994	2.98
18	A	1006	909	6.01
19	A	801	723	10.30
20	A	663	599	353.97
21	A	588	531	33.50
22	A	471	426	84.42
23	A	439	396	343.88
24	A	394	356	2.95
25	A	289	261	4.79
26	A	271	244	2.74
27	A	3955	3571	9.51
28	A	3888	3510	1.92
29	A	3278	2960	0.36
30	A	3250	2934	19.34
31	A	3222	2909	52.57
32	A	3179	2870	66.05
33	A	1651	1490	1.61
34	A	1645	1486	0.19
35	A	1560	1409	15.43
36	A	1520	1373	1.92
37	A	1454	1313	1.74
38	A	1265	1142	1.25
39	A	1131	1021	1.42
40	A	1105	998	0.17
41	A	1038	937	0.00
42	A	927	837	1.47
43	A	483	436	1.81
44	A	372	336	3.98
45	A	303	273	3.64
46	A	265	239	80.72
47	A	236	213	3.97
48	A	138	125	0.62

Unscaled Zero Point Vibrational Energy (zpe) 39031.6 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 35241.6 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 HF/6-31G

A	B	C
0.14780	0.08559	0.08455

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

Geometric Data calculated at HF/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.433	0.000
H2	1.472	-0.872	0.870
H3	1.472	-0.872	-0.870
N4	0.086	-2.129	0.000
H5	-0.366	-2.412	0.837
H6	-0.366	-2.412	-0.837
N7	0.905	1.584	0.000
H8	1.437	1.723	-0.831
H9	1.437	1.723	0.831
C10	0.822	-0.884	0.000
C11	-0.870	0.527	-1.257
C12	-0.870	0.527	1.257
H13	-0.258	0.487	-2.154
H14	-0.258	0.487	2.154
H15	-1.585	-0.287	1.302
H16	-1.585	-0.287	-1.302
H17	-1.413	1.463	-1.262
H18	-1.413	1.463	1.262

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1504	2.1504	2.5636	2.9876	2.9876	1.4644	2.1030	2.1030	1.5523	1.5318	1.5318	2.1705	2.1705	2.1734	2.1734	2.1566	2.1566
H2	2.1504		1.7392	2.0636	2.3982	2.9431	2.6660	3.1027	2.5955	1.0860	3.4589	2.7552	3.7397	2.5479	3.1419	3.7949	4.2799	3.7319
H3	2.1504	1.7392		2.0636	2.9431	2.3982	2.6660	2.5955	3.1027	1.0860	2.7552	3.4589	2.5479	3.7397	3.7949	3.1419	3.7319	4.2799
N4	2.5636	2.0636	2.0636		0.9921	0.9921	3.8026	4.1666	4.1666	1.4461	3.0902	3.0902	3.4070	3.4070	2.8077	2.8077	4.0923	4.0923
H5	2.9876	2.3982	2.9431	0.9921		1.6734	4.2757	4.8097	4.5114	2.1080	3.6431	3.0109	4.1669	3.1864	2.4936	3.2521	4.5296	4.0365
H6	2.9876	2.9431	2.3982	0.9921	1.6734		4.2757	4.5114	4.8097	2.1080	3.0109	3.6431	3.1864	4.1669	3.2521	2.4936	4.0365	4.5296
N7	1.4644	2.6660	2.6660	3.8026	4.2757	4.2757		0.9967	0.9967	2.4697	2.4187	2.4187	2.6828	2.6828	3.3753	3.3753	2.6419	2.6419
H8	2.1030	3.1027	2.5955	4.1666	4.8097	4.5114	0.9967		1.6619	2.8053	2.6343	3.3343	2.4810	3.6491	4.2098	3.6599	2.8943	3.5457
H9	2.1030	2.5955	3.1027	4.1666	4.5114	4.8097	0.9967	1.6619		2.8053	3.3343	2.6343	3.6491	2.4810	3.6599	4.2098	3.5457	2.8943
C10	1.5523	1.0860	1.0860	1.4461	2.1080	2.1080	2.4697	2.8053	2.8053		2.5364	2.5364	2.7730	2.7730	2.8005	2.8005	3.4780	3.4780
C11	1.5318	3.4589	2.7552	3.0902	3.6431	3.0109	2.4187	2.6343	3.3343	2.5364		2.5140	1.0867	3.4660	2.7785	1.0833	1.0824	2.7419
C12	1.5318	2.7552	3.4589	3.0902	3.0109	3.6431	2.4187	3.3343	2.6343	2.5364	2.5140		3.4660	1.0867	1.0833	2.7785	2.7419	1.0824
H13	2.1705	3.7397	2.5479	3.4070	4.1669	3.1864	2.6828	2.4810	3.6491	2.7730	1.0867	3.4660		4.3086	3.7821	1.7561	1.7551	3.7359
H14	2.1705	2.5479	3.7397	3.4070	3.1864	4.1669	2.6828	3.6491	2.4810	2.7730	3.4660	1.0867	4.3086		1.7561	3.7821	3.7359	1.7551
H15	2.1734	3.1419	3.7949	2.8077	2.4936	3.2521	3.3753	4.2098	3.6599	2.8005	2.7785	1.0833	3.7821	1.7561		2.6041	3.1092	1.7588
H16	2.1734	3.7949	3.1419	2.8077	3.2521	2.4936	3.3753	3.6599	4.2098	2.8005	1.0833	2.7785	1.7561	3.7821	2.6041		1.7588	3.1092
H17	2.1566	4.2799	3.7319	4.0923	4.5296	4.0365	2.6419	2.8943	3.5457	3.4780	1.0824	2.7419	1.7551	3.7359	3.1092	1.7588		2.5244
H18	2.1566	3.7319	4.2799	4.0923	4.0365	4.5296	2.6419	3.5457	2.8943	3.4780	2.7419	1.0824	3.7359	1.7551	1.7588	3.1092	2.5244

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	116.111	C1	N7	H9	116.111
C1	C10	H2	107.883	C1	C10	H3	107.883
C1	C10	N4	117.473	C1	C11	H13	110.823
C1	C11	H16	111.268	C1	C11	H17	109.978
C1	C12	H14	110.823	C1	C12	H15	111.268
C1	C12	H18	109.978	H2	C10	H3	106.409
H2	C10	N4	108.337	H3	C10	N4	108.337
H5	N4	H6	114.993	H5	N4	C10	118.482
H6	N4	C10	118.482	N7	C1	C10	109.869
N7	C1	C11	107.635	N7	C1	C12	107.635
H8	N7	H9	112.962	C10	C1	C11	110.655
C10	C1	C12	110.655	C11	C1	C12	110.295
H13	C11	H16	108.049	H13	C11	H17	108.020
H14	C12	H15	108.049	H14	C12	H18	108.020
H15	C12	H18	108.606	H16	C11	H17	108.606

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG
1	C	0.101	0.668
2	H	0.150	-0.062
3	H	0.150	-0.062
4	N	-0.883	-1.241
5	H	0.331	0.433
6	H	0.331	0.433
7	N	-0.836	-1.302
8	H	0.318	0.425
9	H	0.318	0.425
10	C	-0.042	0.477
11	C	-0.423	-0.185
12	C	-0.423	-0.185
13	H	0.137	0.037
14	H	0.137	0.037
15	H	0.144	0.002
16	H	0.144	0.002
17	H	0.173	0.050
18	H	0.173	0.050

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

	x	y	z	Total
	-0.075	-0.342	0.000	0.350
CHELPG	-0.070	-0.405	0.000	0.411
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.215	5.025	0.000
y	5.025	-45.929	0.000
z	0.000	0.000	-37.084

Traceless
	x	y	z
x	3.292	5.025	0.000
y	5.025	-8.280	0.000
z	0.000	0.000	4.988

Polar
3z²-r²	9.977
x²-y²	7.715
xy	5.025
xz	0.000
yz	0.000

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

	x	y	z
x	7.392	0.545	0.000
y	0.545	7.714	0.000
z	0.000	0.000	7.967

<r²> (average value of r²) Å²

<r²>	183.620
(<r²>)^1/2	13.551

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

using model chemistry: HF/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: HF/6-31G

States and conformations

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