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	hartrees
Energy at 0K	-131.012028
Energy at 298.15K	-131.014088
HF Energy	-131.012028
Nuclear repulsion energy	57.970613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3694	3694	160.05
2	A'	3485	3485	1.98
3	A'	2429	2429	6.00
4	A'	1799	1799	7.82
5	A'	1086	1086	14.79
6	A'	788	788	133.92
7	A'	589	589	34.85
8	A'	390	390	9.58
9	A"	3661	3661	0.14
10	A"	1333	1333	0.90
11	A"	742	742	14.44
12	A"	356	356	1.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.087	1.383	0.000
C2	0.000	0.180	0.000
N3	0.047	-1.239	0.000
H4	0.143	2.460	0.000
H5	-0.499	-1.584	0.842
H6	-0.499	-1.584	-0.842

	C1	C2	N3	H4	H5	H6
C1		1.2064	2.6226	1.0784	3.1400	3.1400
C2	1.2064		1.4199	2.2848	2.0176	2.0176
N3	2.6226	1.4199		3.7006	1.0614	1.0614
H4	1.0784	2.2848	3.7006		4.1810	4.1810
H5	3.1400	2.0176	1.0614	4.1810		1.6832
H6	3.1400	2.0176	1.0614	4.1810	1.6832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.938	C2	C1	H4	178.813
C2	N3	H5	107.939	C2	N3	H6	107.939
H5	N3	H6	104.924

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: TPSSh/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	-0.152
2	C	0.004
3	N	-0.342
4	H	0.107
5	H	0.191
6	H	0.191

	x	y	z	Total
	-1.634	-0.656	0.000	1.760
CHELPG
AIM
ESP

	x	y	z
x	0.590	0.447	0.000
y	0.447	4.244	0.000
z	0.000	0.000	1.135

<r²>	45.024
(<r²>)^1/2	6.710

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: TPSSh/STO-3G

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)