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	hartrees
Energy at 0K	-132.656461
Energy at 298.15K	-132.658719
HF Energy	-132.656461
Nuclear repulsion energy	59.525736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3581	3581	17.86
2	A'	3504	3504	83.32
3	A'	2290	2290	101.97
4	A'	1694	1694	40.62
5	A'	1092	1092	15.05
6	A'	678	678	253.45
7	A'	522	522	111.47
8	A'	454	454	8.94
9	A"	3668	3668	31.05
10	A"	1230	1230	0.14
11	A"	726	726	38.33
12	A"	391	391	8.71

Atom	x (Å)	y (Å)	z (Å)
C1	-0.040	1.362	0.000
C2	0.000	0.163	0.000
N3	0.115	-1.187	0.000
H4	-0.085	2.424	0.000
H5	-0.241	-1.632	0.835
H6	-0.241	-1.632	-0.835

	C1	C2	N3	H4	H5	H6
C1		1.2003	2.5538	1.0630	3.1144	3.1144
C2	1.2003		1.3544	2.2633	1.9934	1.9934
N3	2.5538	1.3544		3.6167	1.0106	1.0106
H4	1.0630	2.2633	3.6167		4.1437	4.1437
H5	3.1144	1.9934	1.0106	4.1437		1.6697
H6	3.1144	1.9934	1.0106	4.1437	1.6697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.026	C2	C1	H4	179.473
C2	N3	H5	114.106	C2	N3	H6	114.106
H5	N3	H6	111.406

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: M06-2X/6-311G*

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	-0.177
2	C	0.129
3	N	-0.917
4	H	0.252
5	H	0.356
6	H	0.356

	x	y	z	Total
	-1.227	-1.404	0.000	1.865
CHELPG
AIM
ESP

	x	y	z
x	2.128	-0.055	0.000
y	-0.055	6.412	0.000
z	0.000	0.000	2.446

<r²>	44.262
(<r²>)^1/2	6.653

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: M06-2X/6-311G*

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)