CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G

	hartrees
Energy at 0K	-268.975013
Energy at 298.15K	-268.989428
Nuclear repulsion energy	267.887160

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 B3PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3607	3455	1.66
2	A	3533	3383	1.19
3	A	3159	3025	44.28
4	A	3127	2995	58.31
5	A	3047	2918	0.70
6	A	3022	2894	57.29
7	A	1706	1634	45.94
8	A	1703	1631	23.99
9	A	1548	1482	12.04
10	A	1543	1478	7.89
11	A	1510	1446	1.08
12	A	1448	1386	13.93
13	A	1398	1339	1.94
14	A	1277	1223	18.29
15	A	1251	1198	17.11
16	A	1140	1092	32.30
17	A	1025	982	1.00
18	A	933	893	6.21
19	A	763	730	8.30
20	A	632	606	294.41
21	A	551	527	74.59
22	A	462	443	249.75
23	A	417	399	107.96
24	A	362	347	3.51
25	A	268	257	4.27
26	A	246	235	3.42
27	A	3734	3576	3.20
28	A	3656	3501	0.00
29	A	3154	3020	0.59
30	A	3124	2992	15.08
31	A	3075	2945	45.60
32	A	3041	2913	55.14
33	A	1531	1466	1.43
34	A	1525	1460	0.19
35	A	1429	1368	21.03
36	A	1412	1352	0.01
37	A	1352	1295	1.09
38	A	1178	1128	0.64
39	A	1055	1010	1.35
40	A	1021	978	0.40
41	A	968	927	0.26
42	A	863	827	1.92
43	A	452	433	1.50
44	A	348	333	7.74
45	A	305	292	12.36
46	A	259	248	77.58
47	A	217	208	0.23
48	A	131	126	0.70

Unscaled Zero Point Vibrational Energy (zpe) 36750.4 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 35195.9 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 B3PW91/6-31G

A	B	C
0.14684	0.08484	0.08387

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

Geometric Data calculated at B3PW91/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.442	0.000
H2	1.476	-0.873	0.880
H3	1.476	-0.873	-0.880
N4	0.087	-2.143	0.000
H5	-0.400	-2.394	0.847
H6	-0.400	-2.394	-0.847
N7	0.911	1.596	0.000
H8	1.471	1.688	-0.841
H9	1.471	1.688	0.841
C10	0.816	-0.890	0.000
C11	-0.871	0.529	-1.259
C12	-0.871	0.529	1.259
H13	-0.250	0.499	-2.165
H14	-0.250	0.499	2.165
H15	-1.577	-0.307	1.303
H16	-1.577	-0.307	-1.303
H17	-1.435	1.467	-1.263
H18	-1.435	1.467	1.263

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1639	2.1639	2.5866	2.9869	2.9869	1.4704	2.1029	2.1029	1.5621	1.5333	1.5333	2.1802	2.1802	2.1785	2.1785	2.1689	2.1689
H2	2.1639		1.7603	2.0785	2.4162	2.9696	2.6815	3.0850	2.5608	1.1003	3.4714	2.7601	3.7598	2.5522	3.1335	3.7956	4.3059	3.7542
H3	2.1639	1.7603		2.0785	2.9696	2.4162	2.6815	2.5608	3.0850	1.1003	2.7601	3.4714	2.5522	3.7598	3.7956	3.1335	3.7542	4.3059
N4	2.5866	2.0785	2.0785		1.0084	1.0084	3.8292	4.1592	4.1592	1.4502	3.1054	3.1054	3.4325	3.4325	2.7989	2.7989	4.1161	4.1161
H5	2.9869	2.4162	2.9696	1.0084		1.6932	4.2849	4.7971	4.4906	2.1119	3.6335	2.9898	4.1790	3.1831	2.4385	3.2186	4.5199	4.0190
H6	2.9869	2.9696	2.4162	1.0084	1.6932		4.2849	4.4906	4.7971	2.1119	2.9898	3.6335	3.1831	4.1790	3.2186	2.4385	4.0190	4.5199
N7	1.4704	2.6815	2.6815	3.8292	4.2849	4.2849		1.0142	1.0142	2.4880	2.4286	2.4286	2.6907	2.6907	3.3927	3.3927	2.6671	2.6671
H8	2.1029	3.0850	2.5608	4.1592	4.7971	4.4906	1.0142		1.6812	2.7892	2.6460	3.3518	2.4759	3.6619	4.2267	3.6720	2.9444	3.5940
H9	2.1029	2.5608	3.0850	4.1592	4.4906	4.7971	1.0142	1.6812		2.7892	3.3518	2.6460	3.6619	2.4759	3.6720	4.2267	3.5940	2.9444
C10	1.5621	1.1003	1.1003	1.4502	2.1119	2.1119	2.4880	2.7892	2.7892		2.5388	2.5388	2.7846	2.7846	2.7863	2.7863	3.4953	3.4953
C11	1.5333	3.4714	2.7601	3.1054	3.6335	2.9898	2.4286	2.6460	3.3518	2.5388		2.5181	1.0986	3.4800	2.7863	1.0957	1.0941	2.7492
C12	1.5333	2.7601	3.4714	3.1054	2.9898	3.6335	2.4286	3.3518	2.6460	2.5388	2.5181		3.4800	1.0986	1.0957	2.7863	2.7492	1.0941
H13	2.1802	3.7598	2.5522	3.4325	4.1790	3.1831	2.6907	2.4759	3.6619	2.7846	1.0986	3.4800		4.3301	3.7998	1.7756	1.7757	3.7539
H14	2.1802	2.5522	3.7598	3.4325	3.1831	4.1790	2.6907	3.6619	2.4759	2.7846	3.4800	1.0986	4.3301		1.7756	3.7998	3.7539	1.7757
H15	2.1785	3.1335	3.7956	2.7989	2.4385	3.2186	3.3927	4.2267	3.6720	2.7863	2.7863	1.0957	3.7998	1.7756		2.6064	3.1233	1.7807
H16	2.1785	3.7956	3.1335	2.7989	3.2186	2.4385	3.3927	3.6720	4.2267	2.7863	1.0957	2.7863	1.7756	3.7998	2.6064		1.7807	3.1233
H17	2.1689	4.3059	3.7542	4.1161	4.5199	4.0190	2.6671	2.9444	3.5940	3.4953	1.0941	2.7492	1.7757	3.7539	3.1233	1.7807		2.5261
H18	2.1689	3.7542	4.3059	4.1161	4.0190	4.5199	2.6671	3.5940	2.9444	3.4953	2.7492	1.0941	3.7539	1.7757	1.7807	3.1233	2.5261

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	114.387	C1	N7	H9	114.387
C1	C10	H2	107.464	C1	C10	H3	107.464
C1	C10	N4	118.284	C1	C11	H13	110.781
C1	C11	H16	110.822	C1	C11	H17	110.151
C1	C12	H14	110.781	C1	C12	H15	110.822
C1	C12	H18	110.151	H2	C10	H3	106.251
H2	C10	N4	108.384	H3	C10	N4	108.384
H5	N4	H6	114.185	H5	N4	C10	117.271
H6	N4	C10	117.271	N7	C1	C10	110.220
N7	C1	C11	107.886	N7	C1	C12	107.886
H8	N7	H9	111.952	C10	C1	C11	110.201
C10	C1	C12	110.201	C11	C1	C12	110.390
H13	C11	H16	108.034	H13	C11	H17	108.158
H14	C12	H15	108.034	H14	C12	H18	108.158
H15	C12	H18	108.813	H16	C11	H17	108.813

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.091
2	H	0.147
3	H	0.147
4	N	-0.744
5	H	0.305
6	H	0.305
7	N	-0.709
8	H	0.290
9	H	0.290
10	C	-0.140
11	C	-0.450
12	C	-0.450
13	H	0.141
14	H	0.141
15	H	0.143
16	H	0.143
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
	-0.112	-0.384	0.000	0.400
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.353	5.176	0.000
y	5.176	-45.339	0.000
z	0.000	0.000	-36.467

Traceless
	x	y	z
x	3.550	5.176	0.000
y	5.176	-8.429	0.000
z	0.000	0.000	4.879

Polar
3z²-r²	9.758
x²-y²	7.986
xy	5.176
xz	0.000
yz	0.000

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>	184.317
(<r²>)^1/2	13.576

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

using model chemistry: B3PW91/6-31G

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: B3PW91/6-31G

States and conformations

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