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	hartrees
Energy at 0K	-188.067605
Energy at 298.15K	-188.071610
HF Energy	-188.067605
Nuclear repulsion energy	102.523179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3661	3508	30.13
2	A	3574	3425	0.92
3	A	2382	2282	0.24
4	A	1655	1585	6.46
5	A	1195	1145	0.13
6	A	841	806	1.57
7	A	502	481	116.50
8	A	431	413	19.88
9	A	428	410	19.73
10	A	201	192	24.41
11	B	3661	3508	29.44
12	B	3577	3427	7.52
13	B	1656	1587	30.49
14	B	1398	1339	138.67
15	B	1194	1144	0.14
16	B	553	530	254.40
17	B	435	417	29.40
18	B	201	192	25.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.601	0.054
C2	-0.002	-0.601	0.054
N3	-0.002	1.945	-0.082
N4	0.002	-1.945	-0.082
H5	-0.346	2.459	0.712
H6	0.843	2.344	-0.459
H7	0.346	-2.459	0.712
H8	-0.843	-2.344	-0.459

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2029	1.3503	2.5499	2.0015	2.0017	3.1494	3.1071
C2	1.2029		2.5499	1.3503	3.1494	3.1071	2.0015	2.0017
N3	1.3503	2.5499		3.8896	1.0072	1.0074	4.4886	4.3869
N4	2.5499	1.3503	3.8896		4.4886	4.3869	1.0072	1.0074
H5	2.0015	3.1494	1.0072	4.4886		1.6725	4.9666	4.9691
H6	2.0017	3.1071	1.0074	4.3869	1.6725		4.9691	4.9824
H7	3.1494	2.0015	4.4886	1.0072	4.9666	4.9691		1.6725
H8	3.1071	2.0017	4.3869	1.0074	4.9691	4.9824	1.6725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	174.201	C1	N3	H5	115.435
C1	N3	H6	115.447	C2	C1	N3	174.201
C2	N4	H7	115.435	C2	N4	H8	115.447
H5	N3	H6	112.237	H7	N4	H8	112.237

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: mPW1PW91/aug-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	0.217
2	C	0.217
3	N	-0.436
4	N	-0.436
5	H	0.108
6	H	0.111
7	H	0.108
8	H	0.111

	x	y	z	Total
	0.000	0.000	1.215	1.215
CHELPG
AIM
ESP

	x	y	z
x	4.783	0.137	0.000
y	0.137	10.471	0.000
z	0.000	0.000	4.776

<r²>	96.505
(<r²>)^1/2	9.824

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)