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	hartrees
Energy at 0K	-131.808539
Energy at 298.15K	-131.810934
HF Energy	-131.808539
Nuclear repulsion energy	59.647628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3579	3448	30.93
2	A'	3534	3404	93.91
3	A'	2305	2220	101.91
4	A'	1693	1631	55.83
5	A'	1155	1113	17.62
6	A'	734	707	131.32
7	A'	573	552	7.49
8	A'	378	364	414.11
9	A"	3679	3544	48.72
10	A"	1188	1144	10.16
11	A"	903	870	29.05
12	A"	485	467	21.76

Atom	x (Å)	y (Å)	z (Å)
C1	-0.001	1.367	0.000
C2	0.000	0.158	0.000
N3	0.000	-1.171	0.000
H4	0.003	2.428	0.000
H5	0.000	-1.693	0.866
H6	0.000	-1.693	-0.866

	C1	C2	N3	H4	H5	H6
C1		1.2094	2.5380	1.0601	3.1808	3.1808
C2	1.2094		1.3286	2.2696	2.0437	2.0437
N3	2.5380	1.3286		3.5982	1.0112	1.0112
H4	1.0601	2.2696	3.5982		4.2108	4.2108
H5	3.1808	2.0437	1.0112	4.2108		1.7311
H6	3.1808	2.0437	1.0112	4.2108	1.7311

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	179.966	C2	C1	H4	179.732
C2	N3	H5	121.129	C2	N3	H6	121.129
H5	N3	H6	117.743

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: HSEh1PBE/3-21G

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	-0.035
2	C	0.134
3	N	-1.025
4	H	0.262
5	H	0.332
6	H	0.332

	x	y	z	Total
	0.007	-2.064	0.000	2.064
CHELPG
AIM
ESP

	x	y	z
x	1.015	-0.003	0.000
y	-0.003	5.968	0.000
z	0.000	0.000	1.709

<r²>	43.972
(<r²>)^1/2	6.631

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)