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	hartrees
Energy at 0K	-132.657048
Energy at 298.15K	-132.659043
HF Energy	-132.657048
Nuclear repulsion energy	59.361649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3468	3421	4.62
2	A'	3438	3391	83.29
3	A'	2192	2162	119.25
4	A'	1610	1588	23.33
5	A'	1067	1052	14.08
6	A'	609	601	188.16
7	A'	470	464	92.02
8	A'	351	346	27.11
9	A"	3550	3501	27.00
10	A"	1179	1163	0.05
11	A"	652	643	42.33
12	A"	344	339	7.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	1.369	0.000
C2	0.000	0.159	0.000
N3	0.076	-1.190	0.000
H4	-0.000	2.433	0.000
H5	-0.285	-1.634	0.836
H6	-0.285	-1.634	-0.836

	C1	C2	N3	H4	H5	H6
C1		1.2101	2.5602	1.0641	3.1307	3.1307
C2	1.2101		1.3513	2.2742	1.9986	1.9986
N3	2.5602	1.3513		3.6242	1.0131	1.0131
H4	1.0641	2.2742	3.6242		4.1618	4.1618
H5	3.1307	1.9986	1.0131	4.1618		1.6723
H6	3.1307	1.9986	1.0131	4.1618	1.6723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.478	C2	C1	H4	179.360
C2	N3	H5	114.653	C2	N3	H6	114.653
H5	N3	H6	111.248

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B97D3/Def2TZVPP

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	-0.266
2	C	0.037
3	N	-0.296
4	H	0.175
5	H	0.175
6	H	0.175

	x	y	z	Total
	-1.031	-1.571	0.000	1.879
CHELPG
AIM
ESP

	x	y	z
x	3.142	0.062	0.000
y	0.062	7.346	0.000
z	0.000	0.000	3.268

<r²>	44.591
(<r²>)^1/2	6.678

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B97D3/Def2TZVPP

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)