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	hartrees
Energy at 0K	-132.507598
Energy at 298.15K	-132.509441
HF Energy	-132.507598
Nuclear repulsion energy	58.906803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3441	3384	60.16
2	A'	3422	3366	16.67
3	A'	2204	2167	78.25
4	A'	1623	1597	24.62
5	A'	1077	1060	9.29
6	A'	649	638	244.21
7	A'	468	461	48.38
8	A'	257	252	42.32
9	A"	3509	3451	16.72
10	A"	1184	1164	0.15
11	A"	605	595	32.14
12	A"	330	324	3.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.084	1.377	0.000
C2	0.000	0.158	0.000
N3	0.028	-1.201	0.000
H4	0.047	2.449	0.000
H5	-0.375	-1.625	0.840
H6	-0.375	-1.625	-0.840

	C1	C2	N3	H4	H5	H6
C1		1.2218	2.5789	1.0721	3.1511	3.1511
C2	1.2218		1.3597	2.2909	2.0064	2.0064
N3	2.5789	1.3597		3.6499	1.0232	1.0232
H4	1.0721	2.2909	3.6499		4.1807	4.1807
H5	3.1511	2.0064	1.0232	4.1807		1.6792
H6	3.1511	2.0064	1.0232	4.1807	1.6792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	174.856	C2	C1	H4	174.036
C2	N3	H5	113.962	C2	N3	H6	113.962
H5	N3	H6	110.283

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.313
2	C	0.274
3	N	-0.822
4	H	0.178
5	H	0.342
6	H	0.342

	x	y	z	Total
	-1.443	-1.413	0.000	2.019
CHELPG
AIM
ESP

	x	y	z
x	1.773	0.373	0.000
y	0.373	6.530	0.000
z	0.000	0.000	2.228

<r²>	44.674
(<r²>)^1/2	6.684

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)