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	hartrees
Energy at 0K	-132.568685
Energy at 298.15K	-132.570687
HF Energy	-132.568685
Nuclear repulsion energy	59.238106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3443	3419	4.56
2	A'	3414	3391	89.43
3	A'	2188	2173	108.51
4	A'	1585	1574	24.03
5	A'	1069	1062	12.68
6	A'	613	609	187.81
7	A'	468	465	83.86
8	A'	351	349	27.83
9	A"	3522	3498	27.18
10	A"	1164	1156	0.04
11	A"	646	642	39.23
12	A"	348	345	7.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	1.371	0.000
C2	0.000	0.158	0.000
N3	0.072	-1.192	0.000
H4	0.014	2.439	0.000
H5	-0.299	-1.634	0.839
H6	-0.299	-1.634	-0.839

	C1	C2	N3	H4	H5	H6
C1		1.2128	2.5640	1.0678	3.1352	3.1352
C2	1.2128		1.3525	2.2806	2.0011	2.0011
N3	2.5640	1.3525		3.6316	1.0183	1.0183
H4	1.0678	2.2806	3.6316		4.1698	4.1698
H5	3.1352	2.0011	1.0183	4.1698		1.6779
H6	3.1352	2.0011	1.0183	4.1698	1.6779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.318	C2	C1	H4	179.446
C2	N3	H5	114.410	C2	N3	H6	114.410
H5	N3	H6	110.958

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	-0.388
2	C	0.127
3	N	-0.177
4	H	0.122
5	H	0.158
6	H	0.158

	x	y	z	Total
	-1.047	-1.597	0.000	1.909
CHELPG
AIM
ESP

	x	y	z
x	2.925	0.117	0.000
y	0.117	7.199	0.000
z	0.000	0.000	3.128

<r²>	44.665
(<r²>)^1/2	6.683

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)