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	hartrees
Energy at 0K	-132.522597
Energy at 298.15K	-132.524609
HF Energy	-132.522597
Nuclear repulsion energy	58.804504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3441	3421	77.88
2	A'	3403	3383	11.63
3	A'	2201	2188	87.42
4	A'	1563	1554	17.75
5	A'	1073	1067	10.33
6	A'	668	664	185.81
7	A'	472	469	73.72
8	A'	345	343	16.08
9	A"	3486	3465	20.49
10	A"	1168	1162	0.16
11	A"	650	646	29.73
12	A"	335	333	6.74

Atom	x (Å)	y (Å)	z (Å)
C1	-0.004	1.381	0.000
C2	0.000	0.155	0.000
N3	0.097	-1.201	0.000
H4	-0.018	2.457	0.000
H5	-0.316	-1.631	0.837
H6	-0.316	-1.631	-0.837

	C1	C2	N3	H4	H5	H6
C1		1.2256	2.5841	1.0768	3.1418	3.1418
C2	1.2256		1.3600	2.3024	1.9981	1.9981
N3	2.5841	1.3600		3.6607	1.0276	1.0276
H4	1.0768	2.3024	3.6607		4.1842	4.1842
H5	3.1418	1.9981	1.0276	4.1842		1.6744
H6	3.1418	1.9981	1.0276	4.1842	1.6744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.131	C2	C1	H4	179.460
C2	N3	H5	112.885	C2	N3	H6	112.885
H5	N3	H6	109.129

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: PBEPBE/cc-pVDZ

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	-0.074
2	C	0.033
3	N	-0.169
4	H	-0.019
5	H	0.114
6	H	0.114

	x	y	z	Total
	-1.161	-1.596	0.000	1.973
CHELPG
AIM
ESP

	x	y	z
x	2.060	0.111	0.000
y	0.111	6.854	0.000
z	0.000	0.000	2.440

<r²>	44.893
(<r²>)^1/2	6.700

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)