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	hartrees
Energy at 0K	-130.938604
Energy at 298.15K	-130.940712
HF Energy	-130.938604
Nuclear repulsion energy	58.236168

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3713	3286	169.36
2	A'	3565	3155	3.01
3	A'	2456	2173	7.73
4	A'	1798	1592	9.51
5	A'	1096	970	7.59
6	A'	732	648	167.91
7	A'	611	541	41.56
8	A'	420	372	11.02
9	A"	3743	3313	0.56
10	A"	1328	1175	0.34
11	A"	770	681	15.32
12	A"	372	329	1.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.017	1.381	0.000
C2	0.000	0.178	0.000
N3	0.097	-1.227	0.000
H4	0.029	2.458	0.000
H5	-0.405	-1.612	0.843
H6	-0.405	-1.612	-0.843

	C1	C2	N3	H4	H5	H6
C1		1.2040	2.6098	1.0766	3.1380	3.1380
C2	1.2040		1.4081	2.2806	2.0189	2.0189
N3	2.6098	1.4081		3.6858	1.0537	1.0537
H4	1.0766	2.2806	3.6858		4.1786	4.1786
H5	3.1380	2.0189	1.0537	4.1786		1.6862
H6	3.1380	2.0189	1.0537	4.1786	1.6862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	175.250	C2	C1	H4	179.869
C2	N3	H5	109.339	C2	N3	H6	109.339
H5	N3	H6	106.278

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B3PW91/STO-3G

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	-0.161
2	C	0.010
3	N	-0.366
4	H	0.113
5	H	0.202
6	H	0.202

	x	y	z	Total
	-1.576	-0.784	0.000	1.760
CHELPG
AIM
ESP

	x	y	z
x	0.518	0.237	0.000
y	0.237	4.207	0.000
z	0.000	0.000	1.098

<r²>	44.700
(<r²>)^1/2	6.686

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B3PW91/STO-3G

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)