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	hartrees
Energy at 0K	-131.871083
Energy at 298.15K	-131.873513
HF Energy	-131.871083
Nuclear repulsion energy	59.749627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3760	3424	27.64
2	A'	3639	3313	101.85
3	A'	2399	2185	126.06
4	A'	1759	1602	30.45
5	A'	1126	1026	16.49
6	A'	708	645	188.37
7	A'	612	557	96.77
8	A'	494	449	42.80
9	A"	3859	3514	46.52
10	A"	1302	1186	1.08
11	A"	793	722	45.79
12	A"	408	372	9.84

Atom	x (Å)	y (Å)	z (Å)
C1	-0.088	1.355	0.000
C2	0.000	0.165	0.000
N3	0.153	-1.182	0.000
H4	-0.164	2.412	0.000
H5	-0.190	-1.627	0.827
H6	-0.190	-1.627	-0.827

	C1	C2	N3	H4	H5	H6
C1		1.1935	2.5486	1.0599	3.0963	3.0963
C2	1.1935		1.3557	2.2533	1.9826	1.9826
N3	2.5486	1.3557		3.6083	0.9997	0.9997
H4	1.0599	2.2533	3.6083		4.1230	4.1230
H5	3.0963	1.9826	0.9997	4.1230		1.6541
H6	3.0963	1.9826	0.9997	4.1230	1.6541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.737	C2	C1	H4	179.937
C2	N3	H5	113.790	C2	N3	H6	113.790
H5	N3	H6	111.640

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: HF/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	0.927
2	C	-0.371
3	N	-0.266
4	H	-0.339
5	H	0.024
6	H	0.024

	x	y	z	Total
	-1.067	-1.294	0.000	1.677
CHELPG
AIM
ESP

	x	y	z
x	3.618	-0.187	0.000
y	-0.187	6.756	0.000
z	0.000	0.000	3.629

<r²>	44.328
(<r²>)^1/2	6.658

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)