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	hartrees
Energy at 0K	-132.649390
Energy at 298.15K	-132.651490
HF Energy	-132.649390
Nuclear repulsion energy	59.459486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3591	3417	14.96
2	A'	3530	3359	87.34
3	A'	2288	2177	91.36
4	A'	1651	1571	30.96
5	A'	1111	1057	14.21
6	A'	625	595	223.06
7	A'	492	468	110.91
8	A'	387	368	27.38
9	A"	3691	3512	32.85
10	A"	1204	1146	0.25
11	A"	680	647	36.96
12	A"	371	353	4.93

Atom	x (Å)	y (Å)	z (Å)
C1	-0.060	1.365	0.000
C2	0.000	0.159	0.000
N3	0.130	-1.185	0.000
H4	-0.126	2.426	0.000
H5	-0.210	-1.639	0.836
H6	-0.210	-1.639	-0.836

	C1	C2	N3	H4	H5	H6
C1		1.2082	2.5573	1.0629	3.1219	3.1219
C2	1.2082		1.3498	2.2711	1.9934	1.9934
N3	2.5573	1.3498		3.6201	1.0100	1.0100
H4	1.0629	2.2711	3.6201		4.1510	4.1510
H5	3.1219	1.9934	1.0100	4.1510		1.6712
H6	3.1219	1.9934	1.0100	4.1510	1.6712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.344	C2	C1	H4	179.327
C2	N3	H5	114.527	C2	N3	H6	114.527
H5	N3	H6	111.660

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: mPW1PW91/6-31G**

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	-0.254
2	C	0.262
3	N	-0.786
4	H	0.183
5	H	0.298
6	H	0.298

	x	y	z	Total
	-1.168	-1.482	0.000	1.887
CHELPG
AIM
ESP

	x	y	z
x	1.721	-0.129	0.000
y	-0.129	6.306	0.000
z	0.000	0.000	2.183

<r²>	44.022
(<r²>)^1/2	6.635

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)