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	hartrees
Energy at 0K	-130.928381
Energy at 298.15K	-130.930323
HF Energy	-130.928381
Nuclear repulsion energy	57.682022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3622	3622	147.02
2	A'	3383	3383	3.21
3	A'	2367	2367	5.81
4	A'	1766	1766	7.37
5	A'	1066	1066	15.79
6	A'	760	760	126.05
7	A'	542	542	33.18
8	A'	361	361	8.98
9	A"	3564	3564	0.55
10	A"	1315	1315	0.73
11	A"	701	701	14.43
12	A"	336	336	1.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.132	1.387	0.000
C2	0.000	0.179	0.000
N3	0.014	-1.246	0.000
H4	0.218	2.466	0.000
H5	-0.555	-1.571	0.842
H6	-0.555	-1.571	-0.842

	C1	C2	N3	H4	H5	H6
C1		1.2152	2.6358	1.0827	3.1518	3.1518
C2	1.2152		1.4252	2.2977	2.0202	2.0202
N3	2.6358	1.4252		3.7181	1.0670	1.0670
H4	1.0827	2.2977	3.7181		4.1965	4.1965
H5	3.1518	2.0202	1.0670	4.1965		1.6842
H6	3.1518	2.0202	1.0670	4.1965	1.6842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.195	C2	C1	H4	178.330
C2	N3	H5	107.440	C2	N3	H6	107.440
H5	N3	H6	104.229

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B97D3/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	-0.153
2	C	0.003
3	N	-0.342
4	H	0.105
5	H	0.193
6	H	0.193

	x	y	z	Total
	-1.658	-0.651	0.000	1.781
CHELPG
AIM
ESP

	x	y	z
x	0.650	0.566	0.000
y	0.566	4.319	0.000
z	0.000	0.000	1.144

<r²>	45.341
(<r²>)^1/2	6.734

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B97D3/STO-3G

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)