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	hartrees
Energy at 0K	-187.861483
Energy at 298.15K	-187.865258
HF Energy	-187.661961
Nuclear repulsion energy	101.558058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3681	3506	33.83
2	A	3581	3410	1.48
3	A	2360	2248	0.07
4	A	1676	1596	11.46
5	A	1203	1146	0.07
6	A	826	787	2.73
7	A	555	529	165.41
8	A	401	382	10.87
9	A	374	356	17.08
10	A	167	159	20.92
11	B	3681	3506	32.23
12	B	3583	3413	14.18
13	B	1677	1597	37.03
14	B	1376	1311	126.22
15	B	1202	1145	0.16
16	B	606	577	330.61
17	B	359	342	17.71
18	B	154	147	21.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.609	0.034
C2	-0.007	-0.609	0.034
N3	-0.007	1.968	-0.071
N4	0.007	-1.968	-0.071
H5	-0.350	2.466	0.739
H6	0.833	2.386	-0.449
H7	0.350	-2.466	0.739
H8	-0.833	-2.386	-0.449

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2175	1.3633	2.5787	2.0185	2.0185	3.1734	3.1472
C2	1.2175		2.5787	1.3633	3.1734	3.1472	2.0185	2.0185
N3	1.3633	2.5787		3.9358	1.0109	1.0111	4.5216	4.4475
N4	2.5787	1.3633	3.9358		4.5216	4.4475	1.0109	1.0111
H5	2.0185	3.1734	1.0109	4.5216		1.6784	4.9822	5.0186
H6	2.0185	3.1472	1.0111	4.4475	1.6784		5.0186	5.0539
H7	3.1734	2.0185	4.5216	1.0109	4.9822	5.0186		1.6784
H8	3.1472	2.0185	4.4475	1.0111	5.0186	5.0539	1.6784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	175.423	C1	N3	H5	115.668
C1	N3	H6	115.645	C2	C1	N3	175.423
C2	N4	H7	115.668	C2	N4	H8	115.645
H5	N3	H6	112.212	H7	N4	H8	112.212

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: B2PLYP/6-31+G**

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	0.127
2	C	0.127
3	N	-0.737
4	N	-0.737
5	H	0.303
6	H	0.306
7	H	0.303
8	H	0.306

	x	y	z	Total
	0.000	0.000	1.538	1.538
CHELPG
AIM
ESP

	x	y	z
x	3.884	0.349	0.000
y	0.349	9.602	0.000
z	0.000	0.000	3.848

<r²>	98.412
(<r²>)^1/2	9.920

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: B2PLYP/6-31+G**

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)