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	hartrees
Energy at 0K	-132.686790
Energy at 298.15K	-132.688938
HF Energy	-132.686790
Nuclear repulsion energy	59.650395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3553	3429	14.82
2	A'	3485	3363	96.81
3	A'	2248	2169	135.40
4	A'	1634	1577	27.25
5	A'	1095	1057	17.90
6	A'	592	572	163.95
7	A'	495	478	129.17
8	A'	430	415	8.81
9	A"	3639	3512	41.87
10	A"	1192	1151	0.24
11	A"	700	675	39.73
12	A"	369	356	9.68

Atom	x (Å)	y (Å)	z (Å)
C1	-0.021	1.361	0.000
C2	0.000	0.160	0.000
N3	0.094	-1.182	0.000
H4	-0.047	2.422	0.000
H5	-0.242	-1.636	0.837
H6	-0.242	-1.636	-0.837

	C1	C2	N3	H4	H5	H6
C1		1.2019	2.5465	1.0614	3.1196	3.1196
C2	1.2019		1.3454	2.2633	1.9954	1.9954
N3	2.5465	1.3454		3.6077	1.0090	1.0090
H4	1.0614	2.2633	3.6077		4.1481	4.1481
H5	3.1196	1.9954	1.0090	4.1481		1.6730
H6	3.1196	1.9954	1.0090	4.1481	1.6730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.990	C2	C1	H4	179.535
C2	N3	H5	115.147	C2	N3	H6	115.147
H5	N3	H6	112.009

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B3PW91/aug-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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Number	Element	Mulliken
1	C	-1.408
2	C	1.076
3	N	-0.374
4	H	0.430
5	H	0.138
6	H	0.138

	x	y	z	Total
	-0.969	-1.512	0.000	1.795
CHELPG
AIM
ESP

	x	y	z
x	3.889	-0.044	0.000
y	-0.044	7.427	0.000
z	0.000	0.000	3.863

<r²>	44.294
(<r²>)^1/2	6.655

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)