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	hartrees
Energy at 0K	-132.744710
Energy at 298.15K	-132.746827
HF Energy	-132.744710
Nuclear repulsion energy	59.494079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3514	3514	7.93
2	A'	3481	3481	89.15
3	A'	2232	2232	119.99
4	A'	1642	1642	24.68
5	A'	1081	1081	14.32
6	A'	633	633	191.06
7	A'	495	495	109.14
8	A'	398	398	15.63
9	A"	3596	3596	29.94
10	A"	1200	1200	0.20
11	A"	690	690	42.86
12	A"	361	361	8.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.365	0.000
C2	0.000	0.160	0.000
N3	0.082	-1.188	0.000
H4	-0.009	2.426	0.000
H5	-0.282	-1.629	0.835
H6	-0.282	-1.629	-0.835

	C1	C2	N3	H4	H5	H6
C1		1.2046	2.5545	1.0615	3.1211	3.1211
C2	1.2046		1.3511	2.2661	1.9947	1.9947
N3	2.5545	1.3511		3.6158	1.0118	1.0118
H4	1.0615	2.2661	3.6158		4.1496	4.1496
H5	3.1211	1.9947	1.0118	4.1496		1.6703
H6	3.1211	1.9947	1.0118	4.1496	1.6703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.530	C2	C1	H4	179.495
C2	N3	H5	114.406	C2	N3	H6	114.406
H5	N3	H6	111.261

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: TPSSh/Def2TZVPP

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	-0.283
2	C	0.062
3	N	-0.306
4	H	0.157
5	H	0.185
6	H	0.185

	x	y	z	Total
	-1.052	-1.504	0.000	1.835
CHELPG
AIM
ESP

	x	y	z
x	3.089	0.044	0.000
y	0.044	7.168	0.000
z	0.000	0.000	3.224

<r²>	44.387
(<r²>)^1/2	6.662

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: TPSSh/Def2TZVPP

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)