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	hartrees
Energy at 0K	-132.656983
Energy at 298.15K	-132.658767
HF Energy	-132.656983
Nuclear repulsion energy	58.767874

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3422	3415	68.69
2	A'	3406	3400	26.45
3	A'	2169	2165	124.21
4	A'	1574	1571	20.29
5	A'	1048	1046	14.08
6	A'	567	565	175.19
7	A'	452	451	79.32
8	A'	276	275	31.76
9	A"	3492	3485	27.66
10	A"	1151	1149	0.41
11	A"	593	592	43.86
12	A"	301	300	5.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.075	1.382	0.000
C2	0.000	0.160	0.000
N3	0.023	-1.203	0.000
H4	0.102	2.455	0.000
H5	-0.355	-1.640	0.844
H6	-0.355	-1.640	-0.844

	C1	C2	N3	H4	H5	H6
C1		1.2247	2.5859	1.0732	3.1668	3.1668
C2	1.2247		1.3632	2.2975	2.0191	2.0191
N3	2.5859	1.3632		3.6591	1.0226	1.0226
H4	1.0732	2.2975	3.6591		4.2057	4.2057
H5	3.1668	2.0191	1.0226	4.2057		1.6881
H6	3.1668	2.0191	1.0226	4.2057	1.6881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	175.542	C2	C1	H4	177.936
C2	N3	H5	114.877	C2	N3	H6	114.877
H5	N3	H6	111.264

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: BLYP/aug-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	0.941
2	C	-0.346
3	N	0.156
4	H	-0.631
5	H	-0.060
6	H	-0.060

	x	y	z	Total
	-1.086	-1.456	0.000	1.817
CHELPG
AIM
ESP

	x	y	z
x	4.075	0.254	0.000
y	0.254	8.061	0.000
z	0.000	0.000	3.973

<r²>	45.634
(<r²>)^1/2	6.755

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)