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	hartrees
Energy at 0K	-132.522599
Energy at 298.15K	-132.524611
HF Energy	-132.522599
Nuclear repulsion energy	58.804428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3439	3419	77.68
2	A'	3403	3383	11.90
3	A'	2200	2188	87.36
4	A'	1563	1554	17.75
5	A'	1073	1067	10.31
6	A'	669	665	186.12
7	A'	472	469	73.35
8	A'	345	343	16.10
9	A"	3486	3465	20.46
10	A"	1169	1162	0.16
11	A"	650	646	29.72
12	A"	335	333	6.76

Atom	x (Å)	y (Å)	z (Å)
C1	-0.003	1.381	0.000
C2	0.000	0.155	0.000
N3	0.095	-1.202	0.000
H4	-0.016	2.457	0.000
H5	-0.318	-1.631	0.837
H6	-0.318	-1.631	-0.837

	C1	C2	N3	H4	H5	H6
C1		1.2256	2.5841	1.0768	3.1417	3.1417
C2	1.2256		1.3600	2.3024	1.9980	1.9980
N3	2.5841	1.3600		3.6606	1.0276	1.0276
H4	1.0768	2.3024	3.6606		4.1842	4.1842
H5	3.1417	1.9980	1.0276	4.1842		1.6743
H6	3.1417	1.9980	1.0276	4.1842	1.6743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.108	C2	C1	H4	179.449
C2	N3	H5	112.875	C2	N3	H6	112.875
H5	N3	H6	109.109

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: PBEPBEultrafine/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	-0.074
2	C	0.033
3	N	-0.169
4	H	-0.019
5	H	0.114
6	H	0.114

	x	y	z	Total
	-1.163	-1.594	0.000	1.973
CHELPG
AIM
ESP

	x	y	z
x	2.061	0.116	0.000
y	0.116	6.854	0.000
z	0.000	0.000	2.440

<r²>	44.892
(<r²>)^1/2	6.700

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)