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	hartrees
Energy at 0K	-132.617577
Energy at 298.15K	-132.619778
HF Energy	-132.617577
Nuclear repulsion energy	59.308690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3551	3363	14.62
2	A'	3525	3338	91.90
3	A'	2309	2187	81.97
4	A'	1671	1583	34.26
5	A'	1098	1040	13.52
6	A'	695	658	251.91
7	A'	511	484	97.81
8	A'	431	408	13.66
9	A"	3643	3450	34.13
10	A"	1218	1154	0.19
11	A"	703	666	35.35
12	A"	378	358	4.30

Atom	x (Å)	y (Å)	z (Å)
C1	-0.080	1.366	0.000
C2	0.000	0.162	0.000
N3	0.152	-1.189	0.000
H4	-0.164	2.427	0.000
H5	-0.209	-1.636	0.835
H6	-0.209	-1.636	-0.835

	C1	C2	N3	H4	H5	H6
C1		1.2058	2.5650	1.0650	3.1186	3.1186
C2	1.2058		1.3598	2.2708	1.9942	1.9942
N3	2.5650	1.3598		3.6299	1.0138	1.0138
H4	1.0650	2.2708	3.6299		4.1489	4.1489
H5	3.1186	1.9942	1.0138	4.1489		1.6697
H6	3.1186	1.9942	1.0138	4.1489	1.6697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.402	C2	C1	H4	179.329
C2	N3	H5	113.513	C2	N3	H6	113.513
H5	N3	H6	110.873

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: M06-2X/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	-0.357
2	C	0.286
3	N	-0.866
4	H	0.214
5	H	0.362
6	H	0.362

	x	y	z	Total
	-1.286	-1.314	0.000	1.839
CHELPG
AIM
ESP

	x	y	z
x	1.700	-0.183	0.000
y	-0.183	6.192	0.000
z	0.000	0.000	2.161

<r²>	44.261
(<r²>)^1/2	6.653

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)