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	hartrees
Energy at 0K	-132.527744
Energy at 298.15K	-132.529576
HF Energy	-132.527744
Nuclear repulsion energy	58.925740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3469	3429	10.40
2	A'	3432	3393	97.28
3	A'	2187	2162	137.44
4	A'	1591	1573	31.92
5	A'	1078	1066	17.78
6	A'	558	552	193.01
7	A'	462	457	118.41
8	A'	267	264	56.70
9	A"	3564	3523	40.95
10	A"	1152	1138	0.16
11	A"	621	614	56.24
12	A"	344	340	6.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	1.381	0.000
C2	0.000	0.157	0.000
N3	0.083	-1.196	0.000
H4	-0.027	2.453	0.000
H5	-0.253	-1.656	0.846
H6	-0.253	-1.656	-0.846

	C1	C2	N3	H4	H5	H6
C1		1.2239	2.5784	1.0720	3.1618	3.1618
C2	1.2239		1.3555	2.2959	2.0165	2.0165
N3	2.5784	1.3555		3.6503	1.0201	1.0201
H4	1.0720	2.2959	3.6503		4.2008	4.2008
H5	3.1618	2.0165	1.0201	4.2008		1.6928
H6	3.1618	2.0165	1.0201	4.2008	1.6928

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.868	C2	C1	H4	179.386
C2	N3	H5	115.449	C2	N3	H6	115.449
H5	N3	H6	112.132

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	0.174
2	C	-0.296
3	N	-0.711
4	H	0.198
5	H	0.317
6	H	0.317

	x	y	z	Total
	-1.089	-1.644	0.000	1.972
CHELPG
AIM
ESP

	x	y	z
x	3.113	-0.038	0.000
y	-0.038	7.632	0.000
z	0.000	0.000	2.985

<r²>	45.298
(<r²>)^1/2	6.730

All results from a given calculation for HCCNH2 (Ethynamine)

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

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)