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	hartrees
Energy at 0K	-132.527745
Energy at 298.15K	-132.529577
HF Energy	-132.527745
Nuclear repulsion energy	58.925701

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3469	3429	10.61
2	A'	3430	3391	97.16
3	A'	2187	2162	137.47
4	A'	1591	1573	31.94
5	A'	1078	1066	17.77
6	A'	558	552	192.92
7	A'	463	457	118.61
8	A'	267	264	56.48
9	A"	3564	3523	40.96
10	A"	1151	1138	0.16
11	A"	621	614	56.21
12	A"	343	339	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	-0.026	2.453	0.000
H5	-0.254	-1.655	0.846
H6	-0.254	-1.655	-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	1.0202	1.0202
H4	1.0720	2.2959	3.6503		4.2008	4.2008
H5	3.1618	2.0165	1.0202	4.2008		1.6928
H6	3.1618	2.0165	1.0202	4.2008	1.6928

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.860	C2	C1	H4	179.380
C2	N3	H5	115.446	C2	N3	H6	115.446
H5	N3	H6	112.128

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: PBEPBEultrafine/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
	-1.090	-1.643	0.000	1.972
CHELPG
AIM
ESP

	x	y	z
x	3.112	-0.036	0.000
y	-0.036	7.632	0.000
z	0.000	0.000	2.985

<r²>	45.297
(<r²>)^1/2	6.730

All results from a given calculation for HCCNH2 (Ethynamine)

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

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)