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	hartrees
Energy at 0K	-132.669726
Energy at 298.15K	-132.671897
HF Energy	-132.669726
Nuclear repulsion energy	59.570302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3556	3425	14.64
2	A'	3497	3367	90.78
3	A'	2257	2174	110.56
4	A'	1638	1578	32.63
5	A'	1098	1058	15.74
6	A'	603	581	199.36
7	A'	501	483	133.77
8	A'	435	419	10.59
9	A"	3643	3508	33.26
10	A"	1198	1154	0.08
11	A"	712	685	37.69
12	A"	375	362	9.20

Atom	x (Å)	y (Å)	z (Å)
C1	-0.034	1.363	0.000
C2	0.000	0.159	0.000
N3	0.106	-1.183	0.000
H4	-0.073	2.424	0.000
H5	-0.232	-1.637	0.838
H6	-0.232	-1.637	-0.838

	C1	C2	N3	H4	H5	H6
C1		1.2042	2.5503	1.0620	3.1207	3.1207
C2	1.2042		1.3469	2.2662	1.9952	1.9952
N3	2.5503	1.3469		3.6122	1.0107	1.0107
H4	1.0620	2.2662	3.6122		4.1496	4.1496
H5	3.1207	1.9952	1.0107	4.1496		1.6752
H6	3.1207	1.9952	1.0107	4.1496	1.6752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.114	C2	C1	H4	179.579
C2	N3	H5	114.875	C2	N3	H6	114.875
H5	N3	H6	111.927

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B3PW91/6-311G**

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	-0.016
2	C	0.023
3	N	-0.581
4	H	0.109
5	H	0.232
6	H	0.232

	x	y	z	Total
	-1.084	-1.588	0.000	1.923
CHELPG
AIM
ESP

	x	y	z
x	2.199	-0.049	0.000
y	-0.049	6.618	0.000
z	0.000	0.000	2.505

<r²>	44.129
(<r²>)^1/2	6.643

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B3PW91/6-311G**

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)