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	hartrees
Energy at 0K	-130.956370
Energy at 298.15K	-130.958517
HF Energy	-130.956370
Nuclear repulsion energy	58.364544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3738	3285	173.21
2	A'	3604	3168	3.78
3	A'	2481	2181	7.59
4	A'	1810	1591	9.86
5	A'	1105	971	7.15
6	A'	741	651	171.04
7	A'	630	554	41.43
8	A'	429	377	12.15
9	A"	3782	3324	0.97
10	A"	1336	1175	0.32
11	A"	784	689	15.19
12	A"	379	333	1.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	1.378	0.000
C2	0.000	0.178	0.000
N3	0.108	-1.224	0.000
H4	0.001	2.453	0.000
H5	-0.386	-1.613	0.842
H6	-0.386	-1.613	-0.842

	C1	C2	N3	H4	H5	H6
C1		1.2009	2.6042	1.0749	3.1315	3.1315
C2	1.2009		1.4054	2.2758	2.0157	2.0157
N3	2.6042	1.4054		3.6785	1.0509	1.0509
H4	1.0749	2.2758	3.6785		4.1703	4.1703
H5	3.1315	2.0157	1.0509	4.1703		1.6839
H6	3.1315	2.0157	1.0509	4.1703	1.6839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	175.485	C2	C1	H4	179.860
C2	N3	H5	109.448	C2	N3	H6	109.448
H5	N3	H6	106.479

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: mPW1PW91/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	-0.161
2	C	0.012
3	N	-0.370
4	H	0.114
5	H	0.202
6	H	0.202

	x	y	z	Total
	-1.570	-0.780	0.000	1.753
CHELPG
AIM
ESP

	x	y	z
x	0.506	0.195	0.000
y	0.195	4.165	0.000
z	0.000	0.000	1.090

<r²>	44.556
(<r²>)^1/2	6.675

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: mPW1PW91/STO-3G

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)