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	hartrees
Energy at 0K	-132.481239
Energy at 298.15K	-132.482969
HF Energy	-132.481239
Nuclear repulsion energy	58.929268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3545	3496	21.32
2	A'	3458	3411	76.47
3	A'	2215	2184	98.27
4	A'	1648	1625	45.85
5	A'	1109	1094	14.94
6	A'	490	484	1.41
7	A'	360	355	515.75
8	A'	278	274	35.49
9	A"	3655	3605	31.51
10	A"	1144	1128	8.96
11	A"	671	662	42.57
12	A"	346	341	10.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.018	1.387	0.000
C2	0.000	0.160	0.000
N3	-0.013	-1.187	0.000
H4	0.015	2.457	0.000
H5	-0.016	-1.713	0.867
H6	-0.016	-1.713	-0.867

	C1	C2	N3	H4	H5	H6
C1		1.2273	2.5746	1.0702	3.2186	3.2186
C2	1.2273		1.3473	2.2974	2.0634	2.0634
N3	2.5746	1.3473		3.6447	1.0136	1.0136
H4	1.0702	2.2974	3.6447		4.2590	4.2590
H5	3.2186	2.0634	1.0136	4.2590		1.7339
H6	3.2186	2.0634	1.0136	4.2590	1.7339

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	179.715	C2	C1	H4	178.981
C2	N3	H5	121.202	C2	N3	H6	121.202
H5	N3	H6	117.596

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: PBEPBE/6-31G

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	-0.213
2	C	0.144
3	N	-0.818
4	H	0.211
5	H	0.338
6	H	0.338

	x	y	z	Total
	-0.033	-1.960	0.000	1.961
CHELPG
AIM
ESP

	x	y	z
x	1.326	0.067	0.000
y	0.067	6.502	0.000
z	0.000	0.000	1.964

<r²>	44.853
(<r²>)^1/2	6.697

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: PBEPBE/6-31G

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)