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	hartrees
Energy at 0K	-132.684899
Energy at 298.15K	-132.687104
HF Energy	-132.684899
Nuclear repulsion energy	59.653837

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3580	3425	16.30
2	A'	3514	3361	91.54
3	A'	2273	2174	111.62
4	A'	1648	1576	33.32
5	A'	1106	1058	16.14
6	A'	610	583	199.40
7	A'	511	489	134.86
8	A'	448	428	10.93
9	A"	3669	3510	34.74
10	A"	1206	1154	0.06
11	A"	722	691	37.28
12	A"	380	364	9.37

Atom	x (Å)	y (Å)	z (Å)
C1	-0.041	1.361	0.000
C2	0.000	0.159	0.000
N3	0.111	-1.182	0.000
H4	-0.083	2.421	0.000
H5	-0.226	-1.634	0.836
H6	-0.226	-1.634	-0.836

	C1	C2	N3	H4	H5	H6
C1		1.2022	2.5470	1.0608	3.1151	3.1151
C2	1.2022		1.3456	2.2630	1.9917	1.9917
N3	2.5470	1.3456		3.6077	1.0090	1.0090
H4	1.0608	2.2630	3.6077		4.1427	4.1427
H5	3.1151	1.9917	1.0090	4.1427		1.6725
H6	3.1151	1.9917	1.0090	4.1427	1.6725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.188	C2	C1	H4	179.612
C2	N3	H5	114.789	C2	N3	H6	114.789
H5	N3	H6	111.959

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: mPW1PW91/6-311G**

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	-0.006
2	C	0.027
3	N	-0.590
4	H	0.104
5	H	0.232
6	H	0.232

	x	y	z	Total
	-1.084	-1.574	0.000	1.911
CHELPG
AIM
ESP

	x	y	z
x	2.195	-0.067	0.000
y	-0.067	6.566	0.000
z	0.000	0.000	2.497

<r²>	44.029
(<r²>)^1/2	6.635

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)