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	hartrees
Energy at 0K	-132.559717
Energy at 298.15K	-132.561917
HF Energy	-132.559717
Nuclear repulsion energy	59.616490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3576	3431	17.11
2	A'	3508	3365	93.68
3	A'	2272	2180	111.11
4	A'	1643	1576	33.63
5	A'	1107	1062	16.07
6	A'	611	587	199.66
7	A'	509	488	134.30
8	A'	445	427	10.51
9	A"	3665	3516	35.81
10	A"	1203	1154	0.05
11	A"	718	689	37.54
12	A"	380	365	9.25

Atom	x (Å)	y (Å)	z (Å)
C1	-0.040	1.361	0.000
C2	0.000	0.159	0.000
N3	0.111	-1.182	0.000
H4	-0.083	2.423	0.000
H5	-0.229	-1.634	0.837
H6	-0.229	-1.634	-0.837

	C1	C2	N3	H4	H5	H6
C1		1.2034	2.5483	1.0623	3.1161	3.1161
C2	1.2034		1.3457	2.2656	1.9918	1.9918
N3	2.5483	1.3457		3.6105	1.0100	1.0100
H4	1.0623	2.2656	3.6105		4.1451	4.1451
H5	3.1161	1.9918	1.0100	4.1451		1.6736
H6	3.1161	1.9918	1.0100	4.1451	1.6736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.153	C2	C1	H4	179.601
C2	N3	H5	114.705	C2	N3	H6	114.705
H5	N3	H6	111.890

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: PBE1PBE/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	-0.010
2	C	0.027
3	N	-0.587
4	H	0.107
5	H	0.232
6	H	0.232

	x	y	z	Total
	-1.090	-1.583	0.000	1.922
CHELPG
AIM
ESP

	x	y	z
x	2.198	-0.064	0.000
y	-0.064	6.577	0.000
z	0.000	0.000	2.501

<r²>	44.083
(<r²>)^1/2	6.640

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: PBE1PBE/6-311G**

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)