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	hartrees
Energy at 0K	-131.995856
Energy at 298.15K	-131.997837
HF Energy	-131.995856
Nuclear repulsion energy	59.664215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3470	3437	19.89
2	A'	3410	3377	113.44
3	A'	2224	2203	125.83
4	A'	1555	1540	33.94
5	A'	1114	1104	16.31
6	A'	512	507	93.60
7	A'	457	453	192.43
8	A'	380	376	35.05
9	A"	3557	3523	51.91
10	A"	1129	1119	0.21
11	A"	660	653	39.35
12	A"	362	358	10.96

Atom	x (Å)	y (Å)	z (Å)
C1	-0.016	1.361	0.000
C2	0.000	0.154	0.000
N3	0.082	-1.175	0.000
H4	-0.040	2.431	0.000
H5	-0.218	-1.649	0.849
H6	-0.218	-1.649	-0.849

	C1	C2	N3	H4	H5	H6
C1		1.2071	2.5377	1.0698	3.1340	3.1340
C2	1.2071		1.3314	2.2769	2.0047	2.0047
N3	2.5377	1.3314		3.6074	1.0174	1.0174
H4	1.0698	2.2769	3.6074		4.1708	4.1708
H5	3.1340	2.0047	1.0174	4.1708		1.6971
H6	3.1340	2.0047	1.0174	4.1708	1.6971

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.245	C2	C1	H4	179.520
C2	N3	H5	116.564	C2	N3	H6	116.564
H5	N3	H6	113.041

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: SVWN/cc-pVTZ

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	-0.438
2	C	0.161
3	N	-0.194
4	H	0.126
5	H	0.173
6	H	0.173

	x	y	z	Total
	-0.886	-1.815	0.000	2.020
CHELPG
AIM
ESP

	x	y	z
x	2.888	0.004	0.000
y	0.004	7.198	0.000
z	0.000	0.000	3.097

<r²>	44.172
(<r²>)^1/2	6.646

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: SVWN/cc-pVTZ

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)