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	hartrees
Energy at 0K	-132.515759
Energy at 298.15K	-132.517831
HF Energy	-132.515759
Nuclear repulsion energy	59.382195

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3563	3386	11.48
2	A'	3528	3353	83.61
3	A'	2289	2175	87.66
4	A'	1678	1595	31.56
5	A'	1111	1056	12.92
6	A'	663	630	245.48
7	A'	491	467	88.77
8	A'	359	341	34.43
9	A"	3655	3474	29.20
10	A"	1222	1161	0.22
11	A"	668	635	37.45
12	A"	366	348	4.29

Atom	x (Å)	y (Å)	z (Å)
C1	-0.055	1.367	0.000
C2	0.000	0.159	0.000
N3	0.129	-1.187	0.000
H4	-0.119	2.430	0.000
H5	-0.226	-1.638	0.835
H6	-0.226	-1.638	-0.835

	C1	C2	N3	H4	H5	H6
C1		1.2088	2.5600	1.0653	3.1232	3.1232
C2	1.2088		1.3520	2.2740	1.9944	1.9944
N3	2.5600	1.3520		3.6252	1.0129	1.0129
H4	1.0653	2.2740	3.6252		4.1542	4.1542
H5	3.1232	1.9944	1.0129	4.1542		1.6694
H6	3.1232	1.9944	1.0129	4.1542	1.6694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.145	C2	C1	H4	179.155
C2	N3	H5	114.221	C2	N3	H6	114.221
H5	N3	H6	110.981

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: PBE1PBE/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	-0.314
2	C	0.256
3	N	-0.886
4	H	0.220
5	H	0.362
6	H	0.362

	x	y	z	Total
	-1.250	-1.434	0.000	1.902
CHELPG
AIM
ESP

	x	y	z
x	1.702	-0.111	0.000
y	-0.111	6.265	0.000
z	0.000	0.000	2.159

<r²>	44.130
(<r²>)^1/2	6.643

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)