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	hartrees
Energy at 0K	-130.834301
Energy at 298.15K	-130.836454
HF Energy	-130.834301
Nuclear repulsion energy	58.391244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3741	3300	174.46
2	A'	3610	3185	4.20
3	A'	2486	2193	7.85
4	A'	1810	1596	10.03
5	A'	1109	979	6.71
6	A'	740	653	173.16
7	A'	631	557	41.69
8	A'	431	380	12.38
9	A"	3789	3342	1.22
10	A"	1336	1179	0.30
11	A"	786	693	15.24
12	A"	381	336	1.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	1.378	0.000
C2	0.000	0.177	0.000
N3	0.109	-1.223	0.000
H4	0.000	2.453	0.000
H5	-0.385	-1.612	0.842
H6	-0.385	-1.612	-0.842

	C1	C2	N3	H4	H5	H6
C1		1.2009	2.6027	1.0750	3.1303	3.1303
C2	1.2009		1.4038	2.2759	2.0145	2.0145
N3	2.6027	1.4038		3.6771	1.0507	1.0507
H4	1.0750	2.2759	3.6771		4.1692	4.1692
H5	3.1303	2.0145	1.0507	4.1692		1.6838
H6	3.1303	2.0145	1.0507	4.1692	1.6838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	175.492	C2	C1	H4	179.869
C2	N3	H5	109.473	C2	N3	H6	109.473
H5	N3	H6	106.503

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: PBE1PBE/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	-0.162
2	C	0.011
3	N	-0.369
4	H	0.115
5	H	0.203
6	H	0.203

	x	y	z	Total
	-1.570	-0.792	0.000	1.758
CHELPG
AIM
ESP

	x	y	z
x	0.504	0.192	0.000
y	0.192	4.154	0.000
z	0.000	0.000	1.084

<r²>	44.517
(<r²>)^1/2	6.672

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: PBE1PBE/STO-3G

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)