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	hartrees
Energy at 0K	-131.953162
Energy at 298.15K	-131.954987
HF Energy	-131.953162
Nuclear repulsion energy	59.254072

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3464	3425	14.61
2	A'	3428	3389	120.61
3	A'	2225	2200	145.06
4	A'	1539	1522	30.23
5	A'	1115	1102	16.74
6	A'	477	472	10.54
7	A'	431	426	259.01
8	A'	332	328	35.61
9	A"	3559	3519	55.00
10	A"	1109	1096	0.00
11	A"	620	613	42.81
12	A"	332	329	9.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.026	1.373	0.000
C2	0.000	0.152	0.000
N3	0.047	-1.183	0.000
H4	0.024	2.450	0.000
H5	-0.256	-1.656	0.853
H6	-0.256	-1.656	-0.853

	C1	C2	N3	H4	H5	H6
C1		1.2210	2.5562	1.0773	3.1593	3.1593
C2	1.2210		1.3362	2.2981	2.0155	2.0155
N3	2.5562	1.3362		3.6334	1.0215	1.0215
H4	1.0773	2.2981	3.6334		4.2031	4.2031
H5	3.1593	2.0155	1.0215	4.2031		1.7061
H6	3.1593	2.0155	1.0215	4.2031	1.7061

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.734	C2	C1	H4	178.618
C2	N3	H5	116.869	C2	N3	H6	116.869
H5	N3	H6	113.261

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: LSDA/aug-cc-pVDZ

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	0.636
2	C	-0.283
3	N	0.082
4	H	-0.447
5	H	0.006
6	H	0.006

	x	y	z	Total
	-0.907	-1.728	0.000	1.951
CHELPG
AIM
ESP

	x	y	z
x	3.962	0.098	0.000
y	0.098	7.984	0.000
z	0.000	0.000	3.894

<r²>	44.892
(<r²>)^1/2	6.700

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)