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	hartrees
Energy at 0K	-131.898956
Energy at 298.15K	-131.900888
HF Energy	-131.898956
Nuclear repulsion energy	59.236976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3546	3474	31.72
2	A'	3452	3382	93.74
3	A'	2253	2207	99.59
4	A'	1630	1597	58.43
5	A'	1140	1117	13.48
6	A'	527	517	137.46
7	A'	439	430	389.60
8	A'	339	333	52.99
9	A"	3656	3582	43.90
10	A"	1137	1114	12.25
11	A"	681	667	43.67
12	A"	361	354	13.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	1.378	0.000
C2	0.000	0.156	0.000
N3	-0.003	-1.178	0.000
H4	0.007	2.450	0.000
H5	-0.004	-1.705	0.868
H6	-0.004	-1.705	-0.868

	C1	C2	N3	H4	H5	H6
C1		1.2220	2.5562	1.0722	3.2025	3.2025
C2	1.2220		1.3342	2.2942	2.0532	2.0532
N3	2.5562	1.3342		3.6284	1.0152	1.0152
H4	1.0722	2.2942	3.6284		4.2446	4.2446
H5	3.2025	2.0532	1.0152	4.2446		1.7359
H6	3.2025	2.0532	1.0152	4.2446	1.7359

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	179.961	C2	C1	H4	179.977
C2	N3	H5	121.243	C2	N3	H6	121.243
H5	N3	H6	117.515

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: LSDA/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	-0.248
2	C	0.121
3	N	-0.812
4	H	0.230
5	H	0.355
6	H	0.355

	x	y	z	Total
	-0.003	-2.032	0.000	2.032
CHELPG
AIM
ESP

	x	y	z
x	1.319	0.013	0.000
y	0.013	6.470	0.000
z	0.000	0.000	1.958

<r²>	44.417
(<r²>)^1/2	6.665

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: LSDA/6-31G

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)