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	hartrees
Energy at 0K	-132.699213
Energy at 298.15K	-132.701194
HF Energy	-132.699213
Nuclear repulsion energy	59.165746

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3425	3425	4.03
2	A'	3413	3413	87.42
3	A'	2170	2170	114.32
4	A'	1599	1599	22.91
5	A'	1052	1052	13.66
6	A'	595	595	192.10
7	A'	466	466	90.08
8	A'	354	354	27.38
9	A"	3500	3500	26.15
10	A"	1169	1169	0.02
11	A"	653	653	42.58
12	A"	342	342	8.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.019	1.373	0.000
C2	0.000	0.161	0.000
N3	0.064	-1.194	0.000
H4	0.023	2.439	0.000
H5	-0.294	-1.642	0.840
H6	-0.294	-1.642	-0.840

	C1	C2	N3	H4	H5	H6
C1		1.2121	2.5680	1.0653	3.1462	3.1462
C2	1.2121		1.3571	2.2774	2.0115	2.0115
N3	2.5680	1.3571		3.6331	1.0177	1.0177
H4	1.0653	2.2774	3.6331		4.1786	4.1786
H5	3.1462	2.0115	1.0177	4.1786		1.6808
H6	3.1462	2.0115	1.0177	4.1786	1.6808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.373	C2	C1	H4	179.280
C2	N3	H5	115.029	C2	N3	H6	115.029
H5	N3	H6	111.343

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: BLYP/Def2TZVPP

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	-0.205
2	C	-0.116
3	N	-0.269
4	H	0.262
5	H	0.164
6	H	0.164

	x	y	z	Total
	-1.030	-1.561	0.000	1.870
CHELPG
AIM
ESP

	x	y	z
x	3.166	0.110	0.000
y	0.110	7.434	0.000
z	0.000	0.000	3.303

<r²>	44.990
(<r²>)^1/2	6.707

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: BLYP/Def2TZVPP

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)