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	hartrees
Energy at 0K	-132.591524
Energy at 298.15K	-132.593695
HF Energy	-132.591524
Nuclear repulsion energy	59.705586

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3575	3575	19.64
2	A'	3497	3497	96.26
3	A'	2263	2263	128.81
4	A'	1637	1637	29.31
5	A'	1105	1105	17.63
6	A'	598	598	177.42
7	A'	502	502	138.62
8	A'	442	442	10.32
9	A"	3664	3664	42.51
10	A"	1196	1196	0.01
11	A"	710	710	42.31
12	A"	376	376	9.90

Atom	x (Å)	y (Å)	z (Å)
C1	-0.028	1.360	0.000
C2	0.000	0.159	0.000
N3	0.100	-1.181	0.000
H4	-0.061	2.421	0.000
H5	-0.234	-1.635	0.836
H6	-0.234	-1.635	-0.836

	C1	C2	N3	H4	H5	H6
C1		1.2015	2.5440	1.0616	3.1159	3.1159
C2	1.2015		1.3433	2.2632	1.9924	1.9924
N3	2.5440	1.3433		3.6055	1.0079	1.0079
H4	1.0616	2.2632	3.6055		4.1446	4.1446
H5	3.1159	1.9924	1.0079	4.1446		1.6716
H6	3.1159	1.9924	1.0079	4.1446	1.6716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.090	C2	C1	H4	179.580
C2	N3	H5	115.116	C2	N3	H6	115.116
H5	N3	H6	112.040

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: HSEh1PBE/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	-0.279
2	C	-0.011
3	N	-0.313
4	H	0.227
5	H	0.188
6	H	0.188

	x	y	z	Total
	-0.990	-1.575	0.000	1.861
CHELPG
AIM
ESP

	x	y	z
x	3.064	-0.049	0.000
y	-0.049	7.057	0.000
z	0.000	0.000	3.186

<r²>	44.169
(<r²>)^1/2	6.646

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: HSEh1PBE/Def2TZVPP

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)