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	hartrees
Energy at 0K	-131.787878
Energy at 298.15K	-131.790110
HF Energy	-131.787878
Nuclear repulsion energy	59.174676

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3458	3426	0.03
2	A'	3445	3414	99.98
3	A'	2230	2209	90.79
4	A'	1641	1626	44.67
5	A'	1124	1114	13.53
6	A'	663	657	87.20
7	A'	529	524	38.80
8	A'	322	319	380.32
9	A"	3547	3515	33.05
10	A"	1146	1136	8.46
11	A"	843	836	26.17
12	A"	467	463	21.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.379	0.000
C2	0.000	0.158	0.000
N3	-0.000	-1.178	0.000
H4	0.001	2.447	0.000
H5	0.000	-1.708	0.873
H6	0.000	-1.708	-0.873

	C1	C2	N3	H4	H5	H6
C1		1.2215	2.5575	1.0678	3.2082	3.2082
C2	1.2215		1.3360	2.2892	2.0598	2.0598
N3	2.5575	1.3360		3.6252	1.0212	1.0212
H4	1.0678	2.2892	3.6252		4.2456	4.2456
H5	3.2082	2.0598	1.0212	4.2456		1.7461
H6	3.2082	2.0598	1.0212	4.2456	1.7461

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	179.994	C2	C1	H4	179.975
C2	N3	H5	121.244	C2	N3	H6	121.244
H5	N3	H6	117.511

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: PBEPBE/3-21G

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	-0.041
2	C	0.148
3	N	-0.967
4	H	0.228
5	H	0.316
6	H	0.316

	x	y	z	Total
	0.003	-2.167	0.000	2.167
CHELPG
AIM
ESP

<r²>	44.502
(<r²>)^1/2	6.671

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)