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	hartrees
Energy at 0K	-130.772824
Energy at 298.15K	-130.774968
HF Energy	-130.703975
Nuclear repulsion energy	57.937901

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3730	3730	144.86
2	A'	3584	3584	2.23
3	A'	2406	2406	3.97
4	A'	1832	1832	8.53
5	A'	1088	1088	18.59
6	A'	831	831	127.17
7	A'	642	642	29.65
8	A'	404	404	11.30
9	A"	3765	3765	0.01
10	A"	1359	1359	0.80
11	A"	762	762	13.91
12	A"	366	366	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	1.389	0.000
C2	0.000	0.181	0.000
N3	0.115	-1.238	0.000
H4	-0.004	2.465	0.000
H5	-0.408	-1.608	0.838
H6	-0.408	-1.608	-0.838

	C1	C2	N3	H4	H5	H6
C1		1.2080	2.6297	1.0760	3.1384	3.1384
C2	1.2080		1.4239	2.2839	2.0167	2.0167
N3	2.6297	1.4239		3.7051	1.0545	1.0545
H4	1.0760	2.2839	3.7051		4.1772	4.1772
H5	3.1384	2.0167	1.0545	4.1772		1.6761
H6	3.1384	2.0167	1.0545	4.1772	1.6761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	175.246	C2	C1	H4	179.505
C2	N3	H5	107.991	C2	N3	H6	107.991
H5	N3	H6	105.250

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B2PLYP/STO-3G

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	-0.147
2	C	0.015
3	N	-0.350
4	H	0.107
5	H	0.188
6	H	0.188

	x	y	z	Total
	-1.613	-0.566	0.000	1.709
CHELPG
AIM
ESP

	x	y	z
x	0.528	0.217	0.000
y	0.217	4.055	0.000
z	0.000	0.000	1.099

<r²>	45.161
(<r²>)^1/2	6.720

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B2PLYP/STO-3G

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)