CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁
1	2	no	C2	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at wB97X-D/6-31+G**

	hartrees
Energy at 0K	-151.181495
Energy at 298.15K	-151.189467
HF Energy	-151.181495
Nuclear repulsion energy	83.171105

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 wB97X-D/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3558	3388	0.19
2	A₁	3088	2941	37.53
3	A₁	1679	1599	71.99
4	A₁	1496	1424	0.85
5	A₁	1099	1046	43.30
6	A₁	846	806	14.11
7	A₁	466	444	1.92
8	A₂	3659	3484	0.00
9	A₂	1409	1342	0.00
10	A₂	1077	1026	0.00
11	A₂	256	244	0.00
12	B₁	3657	3482	4.21
13	B₁	3140	2991	28.22
14	B₁	1369	1304	0.00
15	B₁	853	813	0.35
16	B₁	391	373	103.91
17	B₂	3559	3390	0.85
18	B₂	1670	1590	8.13
19	B₂	1412	1344	22.88
20	B₂	1112	1059	118.16
21	B₂	750	714	446.18

Unscaled Zero Point Vibrational Energy (zpe) 18272.6 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 17401.0 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 wB97X-D/6-31+G**

A	B	C
1.18659	0.30226	0.27445

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

Geometric Data calculated at wB97X-D/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.538
N2	0.000	1.283	-0.181
N3	0.000	-1.283	-0.181
H4	0.882	0.000	1.182
H5	-0.882	0.000	1.182
H6	0.821	1.381	-0.766
H7	-0.821	1.381	-0.766
H8	-0.821	-1.381	-0.766
H9	0.821	-1.381	-0.766

Atom - Atom Distances (Å)

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4706	1.4706	1.0919	1.0919	2.0697	2.0697	2.0697	2.0697
N2	1.4706		2.5653	2.0689	2.0689	1.0133	1.0133	2.8484	2.8484
N3	1.4706	2.5653		2.0689	2.0689	2.8484	2.8484	1.0133	1.0133
H4	1.0919	2.0689	2.0689		1.7647	2.3884	2.9332	2.9332	2.3884
H5	1.0919	2.0689	2.0689	1.7647		2.9332	2.3884	2.3884	2.9332
H6	2.0697	1.0133	2.8484	2.3884	2.9332		1.6430	3.2143	2.7626
H7	2.0697	1.0133	2.8484	2.9332	2.3884	1.6430		2.7626	3.2143
H8	2.0697	2.8484	1.0133	2.9332	2.3884	3.2143	2.7626		1.6430
H9	2.0697	2.8484	1.0133	2.3884	2.9332	2.7626	3.2143	1.6430

picture of diaminomethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.548	C1	N2	H7	111.548
C1	N3	H8	111.548	C1	N3	H9	111.548
N2	C1	N3	121.434	N2	C1	H4	106.747
N2	C1	H5	106.747	N3	C1	H4	106.747
N3	C1	H5	106.747	H4	C1	H5	107.815
H6	N2	H7	108.336	H8	N3	H9	108.336

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.188
2	N	-0.646
3	N	-0.646
4	H	0.156
5	H	0.156
6	H	0.292
7	H	0.292
8	H	0.292
9	H	0.292

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

	x	y	z	Total
	0.000	0.000	-1.991	1.991
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.701	0.000	0.000
y	0.000	-26.951	0.000
z	0.000	0.000	-18.563

Traceless
	x	y	z
x	6.055	0.000	0.000
y	0.000	-9.318	0.000
z	0.000	0.000	3.263

Polar
3z²-r²	6.526
x²-y²	10.249
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	4.226	0.000	0.000
y	0.000	5.254	0.000
z	0.000	0.000	4.492

<r²> (average value of r²) Å²

<r²>	54.126
(<r²>)^1/2	7.357

Conformer 2 (C2)

Jump to S1C1

Energy calculated at wB97X-D/6-31+G**

	hartrees
Energy at 0K	-151.179608
Energy at 298.15K	-151.187602
HF Energy	-151.179608
Nuclear repulsion energy	83.665850

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 wB97X-D/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3666	3491	3.36
2	A	3561	3391	0.90
3	A	2983	2841	113.38
4	A	1660	1581	2.27
5	A	1540	1466	1.39
6	A	1370	1305	4.64
7	A	1232	1173	4.15
8	A	997	949	13.15
9	A	844	804	190.50
10	A	494	470	0.71
11	A	315	300	25.41
12	B	3667	3492	5.93
13	B	3562	3392	0.29
14	B	3010	2866	84.32
15	B	1654	1575	111.67
16	B	1470	1400	38.32
17	B	1253	1193	17.59
18	B	1162	1106	38.09
19	B	987	940	16.20
20	B	816	778	165.39
21	B	276	263	87.32

Unscaled Zero Point Vibrational Energy (zpe) 18259.9 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 17388.9 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 wB97X-D/6-31+G**

A	B	C
1.22321	0.32011	0.27851

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

Geometric Data calculated at wB97X-D/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.547
N2	0.000	1.174	-0.311
N3	0.000	-1.174	-0.311
H4	0.884	-0.077	1.201
H5	-0.884	0.077	1.201
H6	-0.040	2.034	0.225
H7	0.833	1.185	-0.892
H8	0.040	-2.034	0.225
H9	-0.833	-1.185	-0.892

Atom - Atom Distances (Å)

	C1	N2	N3	H4	H5	H6	H7	H8	H9
C1		1.4540	1.4540	1.1020	1.1020	2.0597	2.0417	2.0597	2.0417
N2	1.4540		2.3481	2.1522	2.0662	1.0141	1.0155	3.2528	2.5686
N3	1.4540	2.3481		2.0662	2.1522	3.2528	2.5686	1.0141	1.0155
H4	1.1020	2.1522	2.0662		1.7739	2.5024	2.4446	2.3438	2.9247
H5	1.1020	2.0662	2.1522	1.7739		2.3438	2.9247	2.5024	2.4446
H6	2.0597	1.0141	3.2528	2.5024	2.3438		1.6521	4.0688	3.4987
H7	2.0417	1.0155	2.5686	2.4446	2.9247	1.6521		3.4987	2.8973
H8	2.0597	3.2528	1.0141	2.3438	2.5024	4.0688	3.4987		1.6521
H9	2.0417	2.5686	1.0155	2.9247	2.4446	3.4987	2.8973	1.6521

picture of diaminomethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	111.894	C1	N2	H7	110.270
C1	N3	H8	111.894	C1	N3	H9	110.270
N2	C1	N3	107.698	N2	C1	H4	113.999
N2	C1	H5	107.069	N3	C1	H4	107.069
N3	C1	H5	113.999	H4	C1	H5	107.188
H6	N2	H7	108.969	H8	N3	H9	108.969

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.134
2	N	-0.649
3	N	-0.649
4	H	0.123
5	H	0.123
6	H	0.289
7	H	0.304
8	H	0.289
9	H	0.304

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

	x	y	z	Total
	0.000	0.000	1.622	1.622
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.419	3.114	0.000
y	3.114	-16.741	0.000
z	0.000	0.000	-20.907

Traceless
	x	y	z
x	-1.595	3.114	0.000
y	3.114	3.922	0.000
z	0.000	0.000	-2.326

Polar
3z²-r²	-4.653
x²-y²	-3.678
xy	3.114
xz	0.000
yz	0.000

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

	x	y	z
x	4.291	-0.046	0.000
y	-0.046	4.916	0.000
z	0.000	0.000	4.604

<r²> (average value of r²) Å²

<r²>	53.069
(<r²>)^1/2	7.285

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)

using model chemistry: wB97X-D/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

	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 NH2CH2NH2 (diaminomethane)

using model chemistry: wB97X-D/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for NH₂CH₂NH₂ (diaminomethane)