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	hartrees
Energy at 0K	-131.944781
Energy at 298.15K	-131.946725
HF Energy	-131.944781
Nuclear repulsion energy	59.554618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3482	3426	7.07
2	A'	3460	3405	115.91
3	A'	2247	2211	89.22
4	A'	1557	1532	27.95
5	A'	1116	1098	12.85
6	A'	542	533	140.57
7	A'	469	461	131.51
8	A'	330	325	40.93
9	A"	3567	3510	42.13
10	A"	1125	1107	0.32
11	A"	652	641	34.64
12	A"	362	356	7.26

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	1.364	0.000
C2	0.000	0.154	0.000
N3	0.090	-1.178	0.000
H4	-0.053	2.433	0.000
H5	-0.231	-1.647	0.845
H6	-0.231	-1.647	-0.845

	C1	C2	N3	H4	H5	H6
C1		1.2104	2.5439	1.0695	3.1348	3.1348
C2	1.2104		1.3343	2.2798	2.0028	2.0028
N3	2.5439	1.3343		3.6133	1.0187	1.0187
H4	1.0695	2.2798	3.6133		4.1707	4.1707
H5	3.1348	2.0028	1.0187	4.1707		1.6896
H6	3.1348	2.0028	1.0187	4.1707	1.6896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.039	C2	C1	H4	179.108
C2	N3	H5	116.029	C2	N3	H6	116.029
H5	N3	H6	112.048

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: LSDA/6-31G(2df,p)

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	-0.205
2	C	0.052
3	N	-0.634
4	H	0.199
5	H	0.294
6	H	0.294

	x	y	z	Total
	-0.976	-1.689	0.000	1.951
CHELPG
AIM
ESP

	x	y	z
x	2.192	0.013	0.000
y	0.013	6.624	0.000
z	0.000	0.000	2.592

<r²>	43.908
(<r²>)^1/2	6.626

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)