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	hartrees
Energy at 0K	-22.301077
Energy at 298.15K	-22.303557
HF Energy	-22.301077
Nuclear repulsion energy	31.719585

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3778	3393	24.36
2	A'	3669	3295	96.58
3	A'	2415	2169	108.22
4	A'	1804	1620	37.85
5	A'	1116	1002	13.64
6	A'	796	715	235.87
7	A'	659	592	148.16
8	A'	487	437	23.45
9	A"	3878	3482	36.48
10	A"	1318	1183	1.03
11	A"	844	758	50.52
12	A"	415	372	8.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.136	1.375	0.000
C2	0.000	0.160	0.000
N3	0.198	-1.195	0.000
H4	-0.249	2.429	0.000
H5	-0.162	-1.637	0.827
H6	-0.162	-1.637	-0.827

	C1	C2	N3	H4	H5	H6
C1		1.2221	2.5917	1.0607	3.1230	3.1230
C2	1.2221		1.3699	2.2828	1.9845	1.9845
N3	2.5917	1.3699		3.6522	1.0039	1.0039
H4	1.0607	2.2828	3.6522		4.1502	4.1502
H5	3.1230	1.9845	1.0039	4.1502		1.6531
H6	3.1230	1.9845	1.0039	4.1502	1.6531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	178.060	C2	C1	H4	179.761
C2	N3	H5	112.531	C2	N3	H6	112.531
H5	N3	H6	110.848

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: HF/CEP-31G*

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	-0.514
2	C	-0.208
3	N	-0.377
4	H	0.365
5	H	0.367
6	H	0.367

	x	y	z	Total
	-1.304	-1.325	0.000	1.859
CHELPG
AIM
ESP

	x	y	z
x	2.218	-0.385	0.000
y	-0.385	6.264	0.000
z	0.000	0.000	2.444

<r²>	38.229
(<r²>)^1/2	6.183

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)