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	hartrees
Energy at 0K	-187.096545
Energy at 298.15K	-187.100213
HF Energy	-187.096545
Nuclear repulsion energy	102.580962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3539	3505	28.61
2	A	3456	3422	1.18
3	A	2334	2311	0.25
4	A	1567	1552	3.83
5	A	1122	1111	0.54
6	A	848	840	0.20
7	A	497	492	10.81
8	A	428	424	1.78
9	A	341	337	167.25
10	A	172	170	28.09
11	B	3539	3504	27.86
12	B	3462	3429	4.96
13	B	1576	1561	48.16
14	B	1435	1421	114.49
15	B	1122	1111	0.56
16	B	433	428	24.69
17	B	387	383	249.30
18	B	172	170	28.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.605	0.038
C2	-0.005	-0.605	0.038
N3	-0.005	1.943	-0.072
N4	0.005	-1.943	-0.072
H5	-0.358	2.453	0.735
H6	0.838	2.363	-0.460
H7	0.358	-2.453	0.735
H8	-0.838	-2.363	-0.460

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2102	1.3425	2.5505	2.0078	2.0078	3.1563	3.1249
C2	1.2102		2.5505	1.3425	3.1563	3.1249	2.0078	2.0078
N3	1.3425	2.5505		3.8861	1.0176	1.0178	4.4840	4.4027
N4	2.5505	1.3425	3.8861		4.4840	4.4027	1.0176	1.0178
H5	2.0078	3.1563	1.0176	4.4840		1.6928	4.9579	4.9847
H6	2.0078	3.1249	1.0178	4.4027	1.6928		4.9847	5.0133
H7	3.1563	2.0078	4.4840	1.0176	4.9579	4.9847		1.6928
H8	3.1249	2.0078	4.4027	1.0178	4.9847	5.0133	1.6928

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	175.233	C1	N3	H5	115.903
C1	N3	H6	115.879	C2	C1	N3	175.233
C2	N4	H7	115.903	C2	N4	H8	115.879
H5	N3	H6	112.539	H7	N4	H8	112.539

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: SVWN/cc-pVTZ

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	-0.119
2	C	-0.119
3	N	-0.215
4	N	-0.215
5	H	0.167
6	H	0.168
7	H	0.167
8	H	0.168

	x	y	z	Total
	0.000	0.000	0.919	0.919
CHELPG
AIM
ESP

	x	y	z
x	3.858	0.175	0.000
y	0.175	10.533	0.000
z	0.000	0.000	3.852

<r²>	96.073
(<r²>)^1/2	9.802

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: SVWN/cc-pVTZ

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)