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	hartrees
Energy at 0K	-132.625503
Energy at 298.15K	-132.627710
HF Energy	-132.625503
Nuclear repulsion energy	59.358966

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3575	3398	20.73
2	A'	3518	3343	93.93
3	A'	2309	2194	85.85
4	A'	1640	1558	33.89
5	A'	1100	1046	15.16
6	A'	658	625	235.68
7	A'	513	488	109.61
8	A'	440	419	13.19
9	A"	3675	3492	37.83
10	A"	1198	1139	0.21
11	A"	710	675	35.80
12	A"	381	362	4.75

Atom	x (Å)	y (Å)	z (Å)
C1	-0.082	1.365	0.000
C2	0.000	0.162	0.000
N3	0.151	-1.187	0.000
H4	-0.164	2.426	0.000
H5	-0.199	-1.637	0.836
H6	-0.199	-1.637	-0.836

	C1	C2	N3	H4	H5	H6
C1		1.2061	2.5630	1.0642	3.1182	3.1182
C2	1.2061		1.3575	2.2703	1.9933	1.9933
N3	2.5630	1.3575		3.6271	1.0117	1.0117
H4	1.0642	2.2703	3.6271		4.1481	4.1481
H5	3.1182	1.9933	1.0117	4.1481		1.6722
H6	3.1182	1.9933	1.0117	4.1481	1.6722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.527	C2	C1	H4	179.501
C2	N3	H5	113.766	C2	N3	H6	113.766
H5	N3	H6	111.461

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	-0.303
2	C	0.288
3	N	-0.766
4	H	0.177
5	H	0.302
6	H	0.302

	x	y	z	Total
	-1.217	-1.363	0.000	1.827
CHELPG
AIM
ESP

	x	y	z
x	1.724	-0.187	0.000
y	-0.187	6.248	0.000
z	0.000	0.000	2.192

<r²>	44.193
(<r²>)^1/2	6.648

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)