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	hartrees
Energy at 0K	-187.944984
Energy at 298.15K	-187.949033
HF Energy	-187.944984
Nuclear repulsion energy	102.080269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3647	3482	15.78
2	A	3557	3397	3.02
3	A	2409	2301	0.26
4	A	1688	1612	11.10
5	A	1214	1159	0.32
6	A	847	809	1.93
7	A	567	541	167.76
8	A	426	406	14.35
9	A	420	401	14.77
10	A	201	192	20.63
11	B	3647	3482	15.05
12	B	3561	3400	5.51
13	B	1690	1614	29.15
14	B	1412	1348	105.52
15	B	1214	1159	0.37
16	B	624	596	381.22
17	B	419	400	20.54
18	B	201	192	21.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.606	0.038
C2	-0.005	-0.606	0.038
N3	-0.005	1.955	-0.075
N4	0.005	-1.955	-0.075
H5	-0.336	2.452	0.739
H6	0.846	2.361	-0.440
H7	0.336	-2.452	0.739
H8	-0.846	-2.361	-0.440

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2120	1.3535	2.5632	2.0043	2.0042	3.1553	3.1234
C2	1.2120		2.5632	1.3535	3.1553	3.1234	2.0043	2.0042
N3	1.3535	2.5632		3.9094	1.0107	1.0109	4.4947	4.4121
N4	2.5632	1.3535	3.9094		4.4947	4.4121	1.0107	1.0109
H5	2.0043	3.1553	1.0107	4.4947		1.6725	4.9507	4.9819
H6	2.0042	3.1234	1.0109	4.4121	1.6725		4.9819	5.0163
H7	3.1553	2.0043	4.4947	1.0107	4.9507	4.9819		1.6725
H8	3.1234	2.0042	4.4121	1.0109	4.9819	5.0163	1.6725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	175.131	C1	N3	H5	115.183
C1	N3	H6	115.152	C2	C1	N3	175.131
C2	N4	H7	115.183	C2	N4	H8	115.152
H5	N3	H6	111.652	H7	N4	H8	111.652

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: B1B95/6-31G**

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	0.169
2	C	0.169
3	N	-0.859
4	N	-0.859
5	H	0.344
6	H	0.346
7	H	0.344
8	H	0.346

	x	y	z	Total
	0.000	0.000	1.618	1.618
CHELPG
AIM
ESP

	x	y	z
x	2.661	0.249	0.000
y	0.249	8.874	0.000
z	0.000	0.000	2.657

<r²>	96.562
(<r²>)^1/2	9.827

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)