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	hartrees
Energy at 0K	-132.698291
Energy at 298.15K	-132.700403
HF Energy	-132.698291
Nuclear repulsion energy	59.388533

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3524	3400	64.32
2	A'	3505	3382	22.54
3	A'	2252	2174	82.51
4	A'	1643	1585	20.65
5	A'	1079	1041	9.70
6	A'	678	654	195.37
7	A'	498	481	80.44
8	A'	372	359	22.09
9	A"	3590	3464	21.38
10	A"	1201	1159	0.13
11	A"	683	659	35.19
12	A"	362	349	5.26

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	1.367	0.000
C2	0.000	0.161	0.000
N3	0.095	-1.192	0.000
H4	-0.028	2.428	0.000
H5	-0.292	-1.624	0.832
H6	-0.292	-1.624	-0.832

	C1	C2	N3	H4	H5	H6
C1		1.2061	2.5606	1.0610	3.1174	3.1174
C2	1.2061		1.3558	2.2671	1.9907	1.9907
N3	2.5606	1.3558		3.6215	1.0143	1.0143
H4	1.0610	2.2671	3.6215		4.1448	4.1448
H5	3.1174	1.9907	1.0143	4.1448		1.6630
H6	3.1174	1.9907	1.0143	4.1448	1.6630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.400	C2	C1	H4	179.404
C2	N3	H5	113.488	C2	N3	H6	113.488
H5	N3	H6	110.133

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: TPSSh/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	-0.200
2	C	0.111
3	N	-0.670
4	H	0.195
5	H	0.282
6	H	0.282

	x	y	z	Total
	-1.136	-1.371	0.000	1.780
CHELPG
AIM
ESP

	x	y	z
x	2.233	0.064	0.000
y	0.064	6.481	0.000
z	0.000	0.000	2.598

<r²>	44.095
(<r²>)^1/2	6.640

All results from a given calculation for HCCNH2 (Ethynamine)

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

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)