CCCBDB calculation results Page

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

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-268.896954
Energy at 298.15K	-268.911360
HF Energy	-268.896954
Nuclear repulsion energy	267.831776

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3416	3375	0.91
2	A'	3377	3336	3.61
3	A'	3052	3015	36.49
4	A'	3030	2993	46.22
5	A'	2963	2927	1.66
6	A'	2935	2899	44.97
7	A'	1607	1588	16.92
8	A'	1595	1575	26.64
9	A'	1453	1436	8.66
10	A'	1446	1429	8.69
11	A'	1417	1400	0.94
12	A'	1361	1344	12.57
13	A'	1315	1299	4.78
14	A'	1211	1196	7.75
15	A'	1171	1157	17.12
16	A'	1075	1062	15.79
17	A'	982	970	0.63
18	A'	891	880	58.61
19	A'	844	833	128.78
20	A'	811	801	173.65
21	A'	711	702	21.32
22	A'	493	487	12.03
23	A'	407	402	10.03
24	A'	345	341	0.06
25	A'	249	246	4.80
26	A'	241	238	0.24
27	A"	3500	3458	0.38
28	A"	3460	3418	0.49
29	A"	3048	3012	0.43
30	A"	3027	2991	11.66
31	A"	2977	2941	38.02
32	A"	2958	2922	41.99
33	A"	1440	1422	0.66
34	A"	1427	1409	0.02
35	A"	1362	1346	2.51
36	A"	1339	1323	13.58
37	A"	1300	1284	0.00
38	A"	1144	1130	0.19
39	A"	1024	1011	1.05
40	A"	961	950	0.56
41	A"	910	899	0.31
42	A"	828	818	0.32
43	A"	435	429	1.96
44	A"	338	334	12.44
45	A"	289	285	1.49
46	A"	261	258	61.76
47	A"	207	205	0.36
48	A"	123	121	1.08

Unscaled Zero Point Vibrational Energy (zpe) 35377.1 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 34949.0 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 PBEPBE/Def2TZVPP

A	B	C
0.14649	0.08469	0.08393

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.376	0.223	0.000
H2	1.508	0.818	0.882
H3	1.508	0.818	-0.882
N4	1.920	-1.023	0.000
H5	1.685	-1.584	0.820
H6	1.685	-1.584	-0.820
N7	-0.908	1.604	0.000
H8	-0.556	2.111	-0.817
H9	-0.556	2.111	0.817
C10	1.181	0.241	0.000
C11	-0.908	-0.472	-1.260
C12	-0.908	-0.472	1.260
H13	-0.549	0.035	-2.169
H14	-0.549	0.035	2.169
H15	-0.586	-1.522	1.308
H16	-0.586	-1.522	-1.308
H17	-2.006	-0.449	-1.269
H18	-2.006	-0.449	1.269

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1643	2.1643	2.6128	2.8614	2.8614	1.4798	2.0654	2.0654	1.5571	1.5340	1.5340	2.1837	2.1837	2.1907	2.1907	2.1723	2.1723
H2	2.1643		1.7645	2.0829	2.4096	2.9496	2.6899	2.9703	2.4368	1.1038	3.4776	2.7657	3.7624	2.5499	3.1691	3.8288	4.3111	3.7557
H3	2.1643	1.7645		2.0829	2.9496	2.4096	2.6899	2.4368	2.9703	1.1038	2.7657	3.4776	2.5499	3.7624	3.8288	3.1691	3.7557	4.3111
N4	2.6128	2.0829	2.0829		1.0210	1.0210	3.8603	4.0773	4.0773	1.4649	3.1452	3.1452	3.4529	3.4529	2.8708	2.8708	4.1661	4.1661
H5	2.8614	2.4096	2.9496	1.0210		1.6400	4.1907	4.6217	4.3219	2.0638	3.5055	2.8561	4.0679	3.0716	2.3240	3.1132	4.3909	3.8879
H6	2.8614	2.9496	2.4096	1.0210	1.6400		4.1907	4.3219	4.6217	2.0638	2.8561	3.5055	3.0716	4.0679	3.1132	2.3240	3.8879	4.3909
N7	1.4798	2.6899	2.6899	3.8603	4.1907	4.1907		1.0245	1.0245	2.4940	2.4283	2.4283	2.7005	2.7005	3.4036	3.4036	2.6514	2.6514
H8	2.0654	2.9703	2.4368	4.0773	4.6217	4.3219	1.0245		1.6348	2.6797	2.6446	3.3335	2.4771	3.6369	4.2092	3.6661	2.9766	3.6071
H9	2.0654	2.4368	2.9703	4.0773	4.3219	4.6217	1.0245	1.6348		2.6797	3.3335	2.6446	3.6369	2.4771	3.6661	4.2092	3.6071	2.9766
C10	1.5571	1.1038	1.1038	1.4649	2.0638	2.0638	2.4940	2.6797	2.6797		2.5418	2.5418	2.7819	2.7819	2.8180	2.8180	3.4990	3.4990
C11	1.5340	3.4776	2.7657	3.1452	3.5055	2.8561	2.4283	2.6446	3.3335	2.5418		2.5191	1.1014	3.4842	2.7926	1.0990	1.0977	2.7570
C12	1.5340	2.7657	3.4776	3.1452	2.8561	3.5055	2.4283	3.3335	2.6446	2.5418	2.5191		3.4842	1.1014	1.0990	2.7926	2.7570	1.0977
H13	2.1837	3.7624	2.5499	3.4529	4.0679	3.0716	2.7005	2.4771	3.6369	2.7819	1.1014	3.4842		4.3375	3.8098	1.7793	1.7789	3.7653
H14	2.1837	2.5499	3.7624	3.4529	3.0716	4.0679	2.7005	3.6369	2.4771	2.7819	3.4842	1.1014	4.3375		1.7793	3.8098	3.7653	1.7789
H15	2.1907	3.1691	3.8288	2.8708	2.3240	3.1132	3.4036	4.2092	3.6661	2.8180	2.7926	1.0990	3.8098	1.7793		2.6164	3.1324	1.7801
H16	2.1907	3.8288	3.1691	2.8708	3.1132	2.3240	3.4036	3.6661	4.2092	2.8180	1.0990	2.7926	1.7793	3.8098	2.6164		1.7801	3.1324
H17	2.1723	4.3111	3.7557	4.1661	4.3909	3.8879	2.6514	2.9766	3.6071	3.4990	1.0977	2.7570	1.7789	3.7653	3.1324	1.7801		2.5390
H18	2.1723	3.7557	4.3111	4.1661	3.8879	4.3909	2.6514	3.6071	2.9766	3.4990	2.7570	1.0977	3.7653	1.7789	1.7801	3.1324	2.5390

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	109.786	C1	N7	H9	109.786
C1	C10	H2	107.636	C1	C10	H3	107.636
C1	C10	N4	119.642	C1	C11	H13	110.845
C1	C11	H16	111.550	C1	C11	H17	110.162
C1	C12	H14	110.845	C1	C12	H15	111.550
C1	C12	H18	110.162	H2	C10	H3	106.122
H2	C10	N4	107.532	H3	C10	N4	107.532
H5	N4	H6	106.868	H5	N4	C10	110.983
H6	N4	C10	110.983	N7	C1	C10	110.394
N7	C1	C11	107.346	N7	C1	C12	107.346
H8	N7	H9	105.849	C10	C1	C11	110.631
C10	C1	C12	110.631	C11	C1	C12	110.389
H13	C11	H16	107.920	H13	C11	H17	107.981
H14	C12	H15	107.920	H14	C12	H18	107.981
H15	C12	H18	108.263	H16	C11	H17	108.263

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.288
2	H	0.059
3	H	0.059
4	N	-0.326
5	H	0.133
6	H	0.133
7	N	-0.351
8	H	0.123
9	H	0.123
10	C	-0.095
11	C	-0.284
12	C	-0.284
13	H	0.069
14	H	0.069
15	H	0.055
16	H	0.055
17	H	0.088
18	H	0.088

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

	x	y	z	Total
	-0.064	-0.296	0.000	0.302
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.417	2.447	0.000
y	2.447	-37.453	0.000
z	0.000	0.000	-38.073

Traceless
	x	y	z
x	-11.654	2.447	0.000
y	2.447	6.292	0.000
z	0.000	0.000	5.362

Polar
3z²-r²	10.723
x²-y²	-11.964
xy	2.447
xz	0.000
yz	0.000

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

	x	y	z
x	10.594	-0.290	0.000
y	-0.290	10.633	0.000
z	0.000	0.000	10.350

<r²> (average value of r²) Å²

<r²>	184.849
(<r²>)^1/2	13.596

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

using model chemistry: PBEPBE/Def2TZVPP

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: PBEPBE/Def2TZVPP

States and conformations

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