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	hartrees
Energy at 0K	-132.687647
Energy at 298.15K	-132.689848
HF Energy	-132.687647
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3582	3425	20.19
2	A'	3492	3338	92.60
3	A'	2273	2173	120.09
4	A'	1647	1575	30.25
5	A'	1093	1045	17.22
6	A'	626	598	192.68
7	A'	507	485	113.67
8	A'	454	434	15.46
9	A"	3672	3510	37.77
10	A"	1209	1156	0.06
11	A"	694	664	38.88
12	A"	375	358	9.91

Atom	x (Å)	y (Å)	z (Å)
C1	-0.042	1.359	0.000
C2	0.000	0.162	0.000
N3	0.115	-1.183	0.000
H4	-0.089	2.418	0.000
H5	-0.230	-1.630	0.834
H6	-0.230	-1.630	-0.834

	C1	C2	N3	H4	H5	H6
C1		1.1981	2.5471	1.0604	3.1090	3.1090
C2	1.1981		1.3498	2.2584	1.9898	1.9898
N3	2.5471	1.3498		3.6074	1.0074	1.0074
H4	1.0604	2.2584	3.6074		4.1358	4.1358
H5	3.1090	1.9898	1.0074	4.1358		1.6690
H6	3.1090	1.9898	1.0074	4.1358	1.6690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.144	C2	C1	H4	179.484
C2	N3	H5	114.375	C2	N3	H6	114.375
H5	N3	H6	111.854

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: wB97X-D/cc-pVTZ

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	-0.428
2	C	0.182
3	N	-0.176
4	H	0.115
5	H	0.153
6	H	0.153

	x	y	z	Total
	-1.027	-1.503	0.000	1.820
CHELPG
AIM
ESP

	x	y	z
x	2.860	-0.070	0.000
y	-0.070	6.820	0.000
z	0.000	0.000	3.049

<r²>	44.085
(<r²>)^1/2	6.640

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)