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	hartrees
Energy at 0K	-132.739917
Energy at 298.15K	-132.742046
HF Energy	-132.739917
Nuclear repulsion energy	59.493688

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3508	3396	5.53
2	A'	3482	3371	90.13
3	A'	2234	2163	111.78
4	A'	1644	1592	24.28
5	A'	1078	1044	13.06
6	A'	650	629	192.28
7	A'	495	479	100.85
8	A'	395	382	15.83
9	A"	3589	3475	26.74
10	A"	1204	1166	0.24
11	A"	687	665	40.21
12	A"	360	349	7.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	1.364	0.000
C2	0.000	0.161	0.000
N3	0.082	-1.189	0.000
H4	-0.004	2.426	0.000
H5	-0.291	-1.625	0.834
H6	-0.291	-1.625	-0.834

	C1	C2	N3	H4	H5	H6
C1		1.2039	2.5549	1.0612	3.1175	3.1175
C2	1.2039		1.3523	2.2651	1.9921	1.9921
N3	2.5549	1.3523		3.6159	1.0121	1.0121
H4	1.0612	2.2651	3.6159		4.1456	4.1456
H5	3.1175	1.9921	1.0121	4.1456		1.6673
H6	3.1175	1.9921	1.0121	4.1456	1.6673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.420	C2	C1	H4	179.537
C2	N3	H5	114.051	C2	N3	H6	114.051
H5	N3	H6	110.913

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: TPSSh/cc-pVTZ

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	-0.387
2	C	0.170
3	N	-0.200
4	H	0.100
5	H	0.158
6	H	0.158

	x	y	z	Total
	-1.068	-1.498	0.000	1.840
CHELPG
AIM
ESP

	x	y	z
x	2.881	0.079	0.000
y	0.079	6.991	0.000
z	0.000	0.000	3.082

<r²>	44.304
(<r²>)^1/2	6.656

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)