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	hartrees
Energy at 0K	-130.813021
Energy at 298.15K	-130.814955
HF Energy	-130.813021
Nuclear repulsion energy	57.793854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3629	3316	158.73
2	A'	3421	3126	1.86
3	A'	2368	2163	7.47
4	A'	1752	1600	8.13
5	A'	1072	979	9.42
6	A'	710	649	155.41
7	A'	534	487	36.50
8	A'	372	340	8.71
9	A"	3598	3287	0.01
10	A"	1296	1184	0.41
11	A"	707	646	15.53
12	A"	343	313	2.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.128	1.386	0.000
C2	0.000	0.176	0.000
N3	0.013	-1.239	0.000
H4	0.215	2.466	0.000
H5	-0.535	-1.583	0.847
H6	-0.535	-1.583	-0.847

	C1	C2	N3	H4	H5	H6
C1		1.2167	2.6280	1.0829	3.1579	3.1579
C2	1.2167		1.4156	2.2995	2.0243	2.0243
N3	2.6280	1.4156		3.7104	1.0651	1.0651
H4	1.0829	2.2995	3.7104		4.2037	4.2037
H5	3.1579	2.0243	1.0651	4.2037		1.6933
H6	3.1579	2.0243	1.0651	4.2037	1.6933

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.469	C2	C1	H4	178.624
C2	N3	H5	108.553	C2	N3	H6	108.553
H5	N3	H6	105.284

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: PBEPBE/STO-3G

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	-0.161
2	C	-0.002
3	N	-0.347
4	H	0.112
5	H	0.199
6	H	0.199

	x	y	z	Total
	-1.642	-0.768	0.000	1.813
CHELPG
AIM
ESP

	x	y	z
x	0.613	0.539	0.000
y	0.539	4.317	0.000
z	0.000	0.000	1.126

<r²>	45.159
(<r²>)^1/2	6.720

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: PBEPBE/STO-3G

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)