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	hartrees
Energy at 0K	-187.881305
Energy at 298.15K	-187.884969
HF Energy	-187.881305
Nuclear repulsion energy	101.749771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3523	3484	17.54
2	A	3443	3405	1.35
3	A	2301	2275	0.60
4	A	1604	1586	7.19
5	A	1148	1135	0.76
6	A	822	813	0.93
7	A	465	460	31.56
8	A	422	417	137.70
9	A	391	386	23.23
10	A	151	150	27.55
11	B	3523	3483	16.55
12	B	3449	3410	2.11
13	B	1607	1589	24.38
14	B	1382	1366	119.90
15	B	1148	1135	0.81
16	B	482	476	298.32
17	B	391	387	19.22
18	B	152	150	28.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.609	0.042
C2	-0.004	-0.609	0.042
N3	-0.004	1.961	-0.074
N4	0.004	-1.961	-0.074
H5	-0.356	2.476	0.730
H6	0.837	2.381	-0.464
H7	0.356	-2.476	0.730
H8	-0.837	-2.381	-0.464

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2181	1.3571	2.5728	2.0222	2.0220	3.1805	3.1470
C2	1.2181		2.5728	1.3571	3.1805	3.1470	2.0222	2.0220
N3	1.3571	2.5728		3.9222	1.0176	1.0179	4.5241	4.4381
N4	2.5728	1.3571	3.9222		4.5241	4.4381	1.0176	1.0179
H5	2.0222	3.1805	1.0176	4.5241		1.6903	5.0036	5.0248
H6	2.0220	3.1470	1.0179	4.4381	1.6903		5.0248	5.0473
H7	3.1805	2.0222	4.5241	1.0176	5.0036	5.0248		1.6903
H8	3.1470	2.0220	4.4381	1.0179	5.0248	5.0473	1.6903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	175.002	C1	N3	H5	116.026
C1	N3	H6	115.992	C2	C1	N3	175.002
C2	N4	H7	116.026	C2	N4	H8	115.992
H5	N3	H6	112.286	H7	N4	H8	112.286

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: PBEPBE/TZVP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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
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Number	Element	Mulliken
1	C	-0.168
2	C	-0.168
3	N	-0.304
4	N	-0.304
5	H	0.235
6	H	0.237
7	H	0.235
8	H	0.237

	x	y	z	Total
	0.000	0.000	1.209	1.209
CHELPG
AIM
ESP

	x	y	z
x	3.621	0.167	0.000
y	0.167	10.514	0.000
z	0.000	0.000	3.606

<r²>	97.689
(<r²>)^1/2	9.884

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: PBEPBE/TZVP

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)