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	hartrees
Energy at 0K	-132.554146
Energy at 298.15K	-132.556149
HF Energy	-132.554146
Nuclear repulsion energy	59.172845

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3448	3417	4.32
2	A'	3428	3396	86.82
3	A'	2194	2174	100.91
4	A'	1591	1576	28.11
5	A'	1074	1064	12.44
6	A'	601	595	204.95
7	A'	474	469	89.88
8	A'	350	346	27.37
9	A"	3528	3496	23.84
10	A"	1165	1155	0.05
11	A"	655	649	37.08
12	A"	350	347	8.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	1.373	0.000
C2	0.000	0.158	0.000
N3	0.076	-1.193	0.000
H4	0.001	2.441	0.000
H5	-0.289	-1.638	0.841
H6	-0.289	-1.638	-0.841

	C1	C2	N3	H4	H5	H6
C1		1.2150	2.5666	1.0684	3.1403	3.1403
C2	1.2150		1.3529	2.2833	2.0042	2.0042
N3	2.5666	1.3529		3.6349	1.0197	1.0197
H4	1.0684	2.2833	3.6349		4.1752	4.1752
H5	3.1403	2.0042	1.0197	4.1752		1.6828
H6	3.1403	2.0042	1.0197	4.1752	1.6828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.416	C2	C1	H4	179.264
C2	N3	H5	114.564	C2	N3	H6	114.564
H5	N3	H6	111.211

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: PBEPBE/6-311G**

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	-0.045
2	C	0.030
3	N	-0.535
4	H	0.097
5	H	0.226
6	H	0.226

	x	y	z	Total
	-1.131	-1.622	0.000	1.977
CHELPG
AIM
ESP

	x	y	z
x	2.248	0.106	0.000
y	0.106	6.880	0.000
z	0.000	0.000	2.571

<r²>	44.628
(<r²>)^1/2	6.680

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)