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	hartrees
Energy at 0K	-132.643630
Energy at 298.15K	-132.645596
HF Energy	-132.643630
Nuclear repulsion energy	59.062377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3455	3436	70.40
2	A'	3405	3386	8.24
3	A'	2196	2184	72.69
4	A'	1596	1587	16.84
5	A'	1051	1045	8.54
6	A'	652	648	189.02
7	A'	471	468	59.12
8	A'	309	307	32.57
9	A"	3480	3460	14.59
10	A"	1171	1164	0.01
11	A"	642	639	32.46
12	A"	350	348	4.72

Atom	x (Å)	y (Å)	z (Å)
C1	-0.003	1.375	0.000
C2	0.000	0.161	0.000
N3	0.090	-1.197	0.000
H4	-0.018	2.440	0.000
H5	-0.297	-1.638	0.836
H6	-0.297	-1.638	-0.836

	C1	C2	N3	H4	H5	H6
C1		1.2137	2.5736	1.0652	3.1402	3.1402
C2	1.2137		1.3613	2.2788	2.0059	2.0059
N3	2.5736	1.3613		3.6386	1.0215	1.0215
H4	1.0652	2.2788	3.6386		4.1719	4.1719
H5	3.1402	2.0059	1.0215	4.1719		1.6722
H6	3.1402	2.0059	1.0215	4.1719	1.6722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.355	C2	C1	H4	179.376
C2	N3	H5	113.909	C2	N3	H6	113.909
H5	N3	H6	109.878

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: BLYP/6-31G(2df,p)

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	-0.138
2	C	0.065
3	N	-0.570
4	H	0.149
5	H	0.247
6	H	0.247

	x	y	z	Total
	-1.097	-1.420	0.000	1.795
CHELPG
AIM
ESP

	x	y	z
x	2.221	0.098	0.000
y	0.098	6.635	0.000
z	0.000	0.000	2.626

<r²>	44.571
(<r²>)^1/2	6.676

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)