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	hartrees
Energy at 0K	-132.550140
Energy at 298.15K	-132.552285
HF Energy	-132.550140
Nuclear repulsion energy	59.601799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3582	3433	11.81
2	A'	3499	3354	77.07
3	A'	2272	2178	106.94
4	A'	1695	1625	37.81
5	A'	1105	1059	14.32
6	A'	633	607	236.82
7	A'	494	474	110.23
8	A'	402	386	28.41
9	A"	3668	3516	25.06
10	A"	1228	1177	0.16
11	A"	693	664	38.41
12	A"	381	365	9.37

Atom	x (Å)	y (Å)	z (Å)
C1	-0.022	1.362	0.000
C2	0.000	0.159	0.000
N3	0.098	-1.184	0.000
H4	-0.055	2.425	0.000
H5	-0.249	-1.633	0.835
H6	-0.249	-1.633	-0.835

	C1	C2	N3	H4	H5	H6
C1		1.2036	2.5490	1.0635	3.1177	3.1177
C2	1.2036		1.3464	2.2670	1.9925	1.9925
N3	2.5490	1.3464		3.6124	1.0094	1.0094
H4	1.0635	2.2670	3.6124		4.1478	4.1478
H5	3.1177	1.9925	1.0094	4.1478		1.6702
H6	3.1177	1.9925	1.0094	4.1478	1.6702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.884	C2	C1	H4	179.278
C2	N3	H5	114.759	C2	N3	H6	114.759
H5	N3	H6	111.644

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: PBE1PBE/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	-0.156
2	C	0.149
3	N	-0.934
4	H	0.237
5	H	0.352
6	H	0.352

	x	y	z	Total
	-1.188	-1.544	0.000	1.948
CHELPG
AIM
ESP

	x	y	z
x	2.139	-0.009	0.000
y	-0.009	6.490	0.000
z	0.000	0.000	2.447

<r²>	44.113
(<r²>)^1/2	6.642

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)