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	hartrees
Energy at 0K	-22.325138
Energy at 298.15K	-22.327683
HF Energy	-22.325138
Nuclear repulsion energy	32.025062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3756	3394	17.46
2	A'	3635	3284	79.29
3	A'	2378	2148	99.33
4	A'	1819	1643	40.08
5	A'	1106	999	9.86
6	A'	812	733	251.39
7	A'	706	638	99.01
8	A'	504	455	41.39
9	A"	3848	3477	27.28
10	A"	1334	1206	0.69
11	A"	868	784	47.84
12	A"	422	381	11.43

Atom	x (Å)	y (Å)	z (Å)
C1	-0.093	1.356	0.000
C2	0.000	0.169	0.000
N3	0.164	-1.190	0.000
H4	-0.173	2.412	0.000
H5	-0.211	-1.619	0.823
H6	-0.211	-1.619	-0.823

	C1	C2	N3	H4	H5	H6
C1		1.1910	2.5591	1.0585	3.0892	3.0892
C2	1.1910		1.3686	2.2495	1.9794	1.9794
N3	2.5591	1.3686		3.6173	1.0009	1.0009
H4	1.0585	2.2495	3.6173		4.1140	4.1140
H5	3.0892	1.9794	1.0009	4.1140		1.6454
H6	3.0892	1.9794	1.0009	4.1140	1.6454

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.565	C2	C1	H4	179.887
C2	N3	H5	112.376	C2	N3	H6	112.376
H5	N3	H6	110.563

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: HF/CEP-121G*

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	-0.480
2	C	-0.072
3	N	-0.541
4	H	0.342
5	H	0.376
6	H	0.376

	x	y	z	Total
	-1.328	-1.196	0.000	1.787
CHELPG
AIM
ESP

	x	y	z
x	2.310	-0.219	0.000
y	-0.219	6.209	0.000
z	0.000	0.000	2.514

<r²>	37.629
(<r²>)^1/2	6.134

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: HF/CEP-121G*

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)