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	hartrees
Energy at 0K	-132.542642
Energy at 298.15K	-132.544842
HF Energy	-132.542642
Nuclear repulsion energy	59.257613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3539	3404	8.48
2	A'	3520	3386	98.70
3	A'	2278	2191	97.23
4	A'	1618	1556	22.81
5	A'	1103	1061	13.87
6	A'	685	659	196.18
7	A'	510	490	94.24
8	A'	425	409	9.36
9	A"	3628	3489	32.78
10	A"	1208	1162	0.13
11	A"	705	679	31.53
12	A"	366	352	7.28

Atom	x (Å)	y (Å)	z (Å)
C1	-0.047	1.369	0.000
C2	0.000	0.156	0.000
N3	0.129	-1.191	0.000
H4	-0.098	2.438	0.000
H5	-0.260	-1.627	0.833
H6	-0.260	-1.627	-0.833

	C1	C2	N3	H4	H5	H6
C1		1.2133	2.5654	1.0703	3.1165	3.1165
C2	1.2133		1.3531	2.2835	1.9853	1.9853
N3	2.5654	1.3531		3.6355	1.0173	1.0173
H4	1.0703	2.2835	3.6355		4.1524	4.1524
H5	3.1165	1.9853	1.0173	4.1524		1.6656
H6	3.1165	1.9853	1.0173	4.1524	1.6656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.776	C2	C1	H4	179.527
C2	N3	H5	112.994	C2	N3	H6	112.994
H5	N3	H6	109.891

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: HSEh1PBE/cc-pVDZ

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	-0.072
2	C	0.029
3	N	-0.216
4	H	0.010
5	H	0.124
6	H	0.124

	x	y	z	Total
	-1.148	-1.545	0.000	1.925
CHELPG
AIM
ESP

	x	y	z
x	2.020	-0.052	0.000
y	-0.052	6.557	0.000
z	0.000	0.000	2.376

<r²>	44.350
(<r²>)^1/2	6.660

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)