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	hartrees
Energy at 0K	-132.667209
Energy at 298.15K	-132.669268
HF Energy	-132.667209
Nuclear repulsion energy	59.360196

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3567	3418	14.09
2	A'	3516	3369	98.66
3	A'	2269	2174	133.59
4	A'	1623	1556	26.39
5	A'	1101	1056	16.87
6	A'	594	569	163.62
7	A'	483	463	122.53
8	A'	391	374	16.82
9	A"	3662	3510	40.39
10	A"	1189	1140	0.45
11	A"	659	631	43.84
12	A"	347	333	7.68

Atom	x (Å)	y (Å)	z (Å)
C1	-0.005	1.369	0.000
C2	0.000	0.157	0.000
N3	0.085	-1.189	0.000
H4	-0.025	2.436	0.000
H5	-0.268	-1.635	0.837
H6	-0.268	-1.635	-0.837

	C1	C2	N3	H4	H5	H6
C1		1.2119	2.5603	1.0673	3.1296	3.1296
C2	1.2119		1.3495	2.2791	1.9962	1.9962
N3	2.5603	1.3495		3.6275	1.0119	1.0119
H4	1.0673	2.2791	3.6275		4.1635	4.1635
H5	3.1296	1.9962	1.0119	4.1635		1.6742
H6	3.1296	1.9962	1.0119	4.1635	1.6742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.652	C2	C1	H4	179.213
C2	N3	H5	114.666	C2	N3	H6	114.666
H5	N3	H6	111.644

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: mPW1PW91/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	0.788
2	C	-0.254
3	N	-0.156
4	H	-0.407
5	H	0.015
6	H	0.015

	x	y	z	Total
	-1.030	-1.464	0.000	1.790
CHELPG
AIM
ESP

	x	y	z
x	3.819	0.002	0.000
y	0.002	7.458	0.000
z	0.000	0.000	3.780

<r²>	44.662
(<r²>)^1/2	6.683

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)