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	hartrees
Energy at 0K	-188.001211
Energy at 298.15K	-188.005098
HF Energy	-188.001211
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3676	3519	30.47
2	A	3578	3425	1.24
3	A	2409	2306	0.11
4	A	1638	1568	7.70
5	A	1188	1137	0.31
6	A	835	799	1.33
7	A	506	484	124.78
8	A	406	389	0.00
9	A	403	386	31.55
10	A	182	174	22.48
11	B	3676	3519	29.62
12	B	3580	3427	11.68
13	B	1641	1571	36.88
14	B	1387	1327	135.19
15	B	1188	1137	0.28
16	B	561	537	268.95
17	B	409	391	25.10
18	B	184	176	24.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.607	0.039
C2	-0.005	-0.607	0.039
N3	-0.005	1.961	-0.074
N4	0.005	-1.961	-0.074
H5	-0.347	2.461	0.737
H6	0.841	2.371	-0.449
H7	0.347	-2.461	0.737
H8	-0.841	-2.371	-0.449

	C1	C2	N3	N4	H5	H6	H7	H8
C1		1.2140	1.3585	2.5702	2.0119	2.0121	3.1647	3.1342
C2	1.2140		2.5702	1.3585	3.1647	3.1342	2.0119	2.0121
N3	1.3585	2.5702		3.9214	1.0121	1.0123	4.5090	4.4276
N4	2.5702	1.3585	3.9214		4.5090	4.4276	1.0121	1.0123
H5	2.0119	3.1647	1.0121	4.5090		1.6809	4.9702	4.9998
H6	2.0121	3.1342	1.0123	4.4276	1.6809		4.9998	5.0315
H7	3.1647	2.0119	4.5090	1.0121	4.9702	4.9998		1.6809
H8	3.1342	2.0121	4.4276	1.0123	4.9998	5.0315	1.6809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	175.139	C1	N3	H5	115.360
C1	N3	H6	115.368	C2	C1	N3	175.139
C2	N4	H7	115.360	C2	N4	H8	115.368
H5	N3	H6	112.257	H7	N4	H8	112.257

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)

using model chemistry: wB97X-D/aug-cc-pVDZ

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	0.070
2	C	0.070
3	N	-0.060
4	N	-0.060
5	H	-0.011
6	H	0.001
7	H	-0.011
8	H	0.001

	x	y	z	Total
	0.000	0.000	1.336	1.336
CHELPG
AIM
ESP

	x	y	z
x	4.784	0.133	0.000
y	0.133	10.294	0.000
z	0.000	0.000	4.778

<r²>	97.700
(<r²>)^1/2	9.884

All results from a given calculation for NH2CCNH2 (Diaminoacetylene)

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

All results from a given calculation for NH₂CCNH₂ (Diaminoacetylene)