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	hartrees
Energy at 0K	-187.962752
Energy at 298.15K	-187.966802
HF Energy	-187.962752
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3672	3483	18.17
2	A	3579	3394	3.56
3	A	2420	2296	0.20
4	A	1694	1606	12.06
5	A	1222	1159	0.18
6	A	844	800	2.54
7	A	577	547	173.08
8	A	425	403	5.75
9	A	415	394	25.68
10	A	202	192	20.74
11	B	3672	3483	17.67
12	B	3581	3397	8.53
13	B	1695	1608	36.46
14	B	1401	1329	104.37
15	B	1222	1159	0.25
16	B	631	598	393.26
17	B	424	402	24.52
18	B	203	193	21.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.606	0.028
C2	-0.005	-0.606	0.028
N3	-0.005	1.961	-0.069
N4	0.005	-1.961	-0.069
H5	-0.342	2.450	0.750
H6	0.844	2.373	-0.435
H7	0.342	-2.450	0.750
H8	-0.844	-2.373	-0.435

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2113	1.3585	2.5681	2.0107	2.0102	3.1577	3.1316
C2	1.2113		2.5681	1.3585	3.1577	3.1316	2.0107	2.0102
N3	1.3585	2.5681		3.9212	1.0119	1.0121	4.4994	4.4290
N4	2.5681	1.3585	3.9212		4.4994	4.4290	1.0119	1.0121
H5	2.0107	3.1577	1.0119	4.4994		1.6781	4.9474	4.9917
H6	2.0102	3.1316	1.0121	4.4290	1.6781		4.9917	5.0368
H7	3.1577	2.0107	4.4994	1.0119	4.9474	4.9917		1.6781
H8	3.1316	2.0102	4.4290	1.0121	4.9917	5.0368	1.6781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	175.789	C1	N3	H5	115.270
C1	N3	H6	115.211	C2	C1	N3	175.789
C2	N4	H7	115.270	C2	N4	H8	115.211
H5	N3	H6	112.009	H7	N4	H8	112.009

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: wB97X-D/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	0.172
2	C	0.172
3	N	-0.872
4	N	-0.872
5	H	0.349
6	H	0.351
7	H	0.349
8	H	0.351

	x	y	z	Total
	0.000	0.000	1.668	1.668
CHELPG
AIM
ESP

	x	y	z
x	2.647	0.234	0.000
y	0.234	8.671	0.000
z	0.000	0.000	2.645

<r²>	96.922
(<r²>)^1/2	9.845

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

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

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)