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	hartrees
Energy at 0K	-132.544767
Energy at 298.15K	-132.546687
HF Energy	-132.544767
Nuclear repulsion energy	59.153335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3448	3412	3.91
2	A'	3412	3376	69.59
3	A'	2192	2169	97.05
4	A'	1641	1624	32.14
5	A'	1073	1062	10.96
6	A'	617	610	241.20
7	A'	471	466	67.94
8	A'	288	285	41.15
9	A"	3527	3490	15.47
10	A"	1190	1177	0.16
11	A"	631	624	36.89
12	A"	352	348	8.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.061	1.372	0.000
C2	0.000	0.158	0.000
N3	0.037	-1.195	0.000
H4	0.056	2.442	0.000
H5	-0.340	-1.631	0.841
H6	-0.340	-1.631	-0.841

	C1	C2	N3	H4	H5	H6
C1		1.2153	2.5667	1.0702	3.1440	3.1440
C2	1.2153		1.3533	2.2846	2.0058	2.0058
N3	2.5667	1.3533		3.6368	1.0194	1.0194
H4	1.0702	2.2846	3.6368		4.1777	4.1777
H5	3.1440	2.0058	1.0194	4.1777		1.6813
H6	3.1440	2.0058	1.0194	4.1777	1.6813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	175.562	C2	C1	H4	176.861
C2	N3	H5	114.692	C2	N3	H6	114.692
H5	N3	H6	111.110

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: PBEPBEultrafine/6-311G*

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	-0.192
2	C	0.158
3	N	-0.860
4	H	0.216
5	H	0.339
6	H	0.339

	x	y	z	Total
	-1.294	-1.565	0.000	2.030
CHELPG
AIM
ESP

	x	y	z
x	2.206	0.282	0.000
y	0.282	6.783	0.000
z	0.000	0.000	2.519

<r²>	44.658
(<r²>)^1/2	6.683

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)