CCCBDB calculation results Page

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

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-264.086435
Energy at 298.15K	-264.101152
Nuclear repulsion energy	266.540062

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3916	3197	3.29
2	A	3893	3178	5.35
3	A	3762	3072	0.90
4	A	3753	3064	2.69
5	A	3588	2930	5.63
6	A	3571	2916	0.70
7	A	2023	1652	1.90
8	A	2022	1651	7.28
9	A	1840	1502	3.85
10	A	1837	1500	0.80
11	A	1809	1477	0.16
12	A	1742	1423	0.76
13	A	1660	1355	9.94
14	A	1535	1253	12.94
15	A	1478	1206	52.09
16	A	1317	1075	1.39
17	A	1227	1002	8.61
18	A	1146	936	170.86
19	A	1106	903	11.89
20	A	1079	881	34.41
21	A	841	687	2.40
22	A	565	461	6.38
23	A	463	378	7.48
24	A	393	321	0.10
25	A	280	229	5.82
26	A	258	210	0.45
27	A	4104	3351	3.14
28	A	4079	3330	5.67
29	A	3761	3071	0.20
30	A	3751	3062	1.11
31	A	3706	3026	2.35
32	A	3571	2915	1.76
33	A	1833	1497	0.45
34	A	1827	1492	0.20
35	A	1740	1420	1.00
36	A	1653	1350	0.27
37	A	1617	1321	4.12
38	A	1407	1149	3.94
39	A	1264	1032	1.36
40	A	1197	978	0.80
41	A	1133	925	0.22
42	A	1001	817	0.01
43	A	485	396	1.09
44	A	375	306	21.99
45	A	325	265	13.90
46	A	305	249	69.78
47	A	222	181	1.38
48	A	89	73	2.36

Unscaled Zero Point Vibrational Energy (zpe) 43272.2 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 35331.7 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/STO-3G

A	B	C
0.14392	0.08388	0.08343

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

Geometric Data calculated at HF/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.370	0.227	0.000
H2	1.533	0.811	0.879
H3	1.533	0.811	-0.879
N4	1.914	-1.046	0.000
H5	1.596	-1.588	0.818
H6	1.596	-1.588	-0.818
N7	-0.912	1.621	0.000
H8	-0.509	2.110	-0.816
H9	-0.509	2.110	0.816
C10	1.202	0.255	0.000
C11	-0.912	-0.476	-1.270
C12	-0.912	-0.476	1.270
H13	-0.523	-0.001	-2.166
H14	-0.523	-0.001	2.166
H15	-0.633	-1.525	1.288
H16	-0.633	-1.525	-1.288
H17	-1.995	-0.410	-1.290
H18	-1.995	-0.410	1.290

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1760	2.1760	2.6144	2.7978	2.7978	1.4960	2.0578	2.0578	1.5717	1.5494	1.5494	2.1829	2.1829	2.1897	2.1897	2.1703	2.1703
H2	2.1760		1.7580	2.0892	2.4003	2.9392	2.7215	2.9553	2.4214	1.0913	3.5004	2.7906	3.7622	2.5574	3.2113	3.8524	4.3176	3.7556
H3	2.1760	1.7580		2.0892	2.9392	2.4003	2.7215	2.4214	2.9553	1.0913	2.7906	3.5004	2.5574	3.7622	3.8524	3.2113	3.7556	4.3176
N4	2.6144	2.0892	2.0892		1.0318	1.0318	3.8855	4.0620	4.0620	1.4834	3.1503	3.1503	3.4232	3.4232	2.8939	2.8939	4.1651	4.1651
H5	2.7978	2.4003	2.9392	1.0318		1.6368	4.1542	4.5588	4.2556	2.0550	3.4481	2.7806	3.9889	2.9703	2.2789	3.0675	4.3278	3.8087
H6	2.7978	2.9392	2.4003	1.0318	1.6368		4.1542	4.2556	4.5588	2.0550	2.7806	3.4481	2.9703	3.9889	3.0675	2.2789	3.8087	4.3278
N7	1.4960	2.7215	2.7215	3.8855	4.1542	4.1542		1.0336	1.0336	2.5163	2.4516	2.4516	2.7335	2.7335	3.4104	3.4104	2.6384	2.6384
H8	2.0578	2.9553	2.4214	4.0620	4.5588	4.2556	1.0336		1.6327	2.6523	2.6567	3.3474	2.5058	3.6539	4.2021	3.6676	2.9637	3.6051
H9	2.0578	2.4214	2.9553	4.0620	4.2556	4.5588	1.0336	1.6327		2.6523	3.3474	2.6567	3.6539	2.5058	3.6676	4.2021	3.6051	2.9637
C10	1.5717	1.0913	1.0913	1.4834	2.0550	2.0550	2.5163	2.6523	2.6523		2.5721	2.5721	2.7800	2.7800	2.8622	2.8622	3.5106	3.5106
C11	1.5494	3.5004	2.7906	3.1503	3.4481	2.7806	2.4516	2.6567	3.3474	2.5721		2.5399	1.0860	3.4900	2.7786	1.0852	1.0849	2.7806
C12	1.5494	2.7906	3.5004	3.1503	2.7806	3.4481	2.4516	3.3474	2.6567	2.5721	2.5399		3.4900	1.0860	1.0852	2.7786	2.7806	1.0849
H13	2.1829	3.7622	2.5574	3.4232	3.9889	2.9703	2.7335	2.5058	3.6539	2.7800	1.0860	3.4900		4.3312	3.7763	1.7616	1.7607	3.7786
H14	2.1829	2.5574	3.7622	3.4232	2.9703	3.9889	2.7335	3.6539	2.5058	2.7800	3.4900	1.0860	4.3312		1.7616	3.7763	3.7786	1.7607
H15	2.1897	3.2113	3.8524	2.8939	2.2789	3.0675	3.4104	4.2021	3.6676	2.8622	2.7786	1.0852	3.7763	1.7616		2.5761	3.1218	1.7600
H16	2.1897	3.8524	3.2113	2.8939	3.0675	2.2789	3.4104	3.6676	4.2021	2.8622	1.0852	2.7786	1.7616	3.7763	2.5761		1.7600	3.1218
H17	2.1703	4.3176	3.7556	4.1651	4.3278	3.8087	2.6384	2.9637	3.6051	3.5106	1.0849	2.7806	1.7607	3.7786	3.1218	1.7600		2.5807
H18	2.1703	3.7556	4.3176	4.1651	3.8087	4.3278	2.6384	3.6051	2.9637	3.5106	2.7806	1.0849	3.7786	1.7607	1.7600	3.1218	2.5807

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	107.470	C1	N7	H9	107.470
C1	C10	H2	108.237	C1	C10	H3	108.237
C1	C10	N4	117.652	C1	C11	H13	110.617
C1	C11	H16	111.209	C1	C11	H17	109.692
C1	C12	H14	110.617	C1	C12	H15	111.209
C1	C12	H18	109.692	H2	C10	H3	107.302
H2	C10	N4	107.495	H3	C10	N4	107.495
H5	N4	H6	104.971	H5	N4	C10	108.236
H6	N4	C10	108.236	N7	C1	C10	110.197
N7	C1	C11	107.210	N7	C1	C12	107.210
H8	N7	H9	104.337	C10	C1	C11	110.991
C10	C1	C12	110.991	C11	C1	C12	110.101
H13	C11	H16	108.452	H13	C11	H17	108.400
H14	C12	H15	108.452	H14	C12	H18	108.400
H15	C12	H18	108.394	H16	C11	H17	108.394

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.119
2	H	0.056
3	H	0.056
4	N	-0.382
5	H	0.147
6	H	0.147
7	N	-0.384
8	H	0.141
9	H	0.141
10	C	-0.035
11	C	-0.185
12	C	-0.185
13	H	0.057
14	H	0.057
15	H	0.053
16	H	0.053
17	H	0.072
18	H	0.072

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

	x	y	z	Total
	-0.140	-0.283	0.000	0.316
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.024	3.929	0.000
y	3.929	-35.001	0.000
z	0.000	0.000	-35.495

Traceless
	x	y	z
x	-11.776	3.929	0.000
y	3.929	6.259	0.000
z	0.000	0.000	5.518

Polar
3z²-r²	11.035
x²-y²	-12.023
xy	3.929
xz	0.000
yz	0.000

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

	x	y	z
x	3.675	-0.095	0.000
y	-0.095	4.760	0.000
z	0.000	0.000	4.636

<r²> (average value of r²) Å²

<r²>	184.335
(<r²>)^1/2	13.577

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

using model chemistry: HF/STO-3G

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/STO-3G

States and conformations

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