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	hartrees
Energy at 0K	-132.704734
Energy at 298.15K	-132.706910
HF Energy	-132.704734
Nuclear repulsion energy	59.728067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3582	3582	19.04
2	A'	3504	3504	95.60
3	A'	2266	2266	127.17
4	A'	1642	1642	28.98
5	A'	1104	1104	17.44
6	A'	603	603	179.63
7	A'	503	503	134.97
8	A'	443	443	10.20
9	A"	3670	3670	41.24
10	A"	1200	1200	0.02
11	A"	710	710	42.06
12	A"	376	376	9.79

Atom	x (Å)	y (Å)	z (Å)
C1	-0.029	1.359	0.000
C2	0.000	0.159	0.000
N3	0.101	-1.181	0.000
H4	-0.063	2.419	0.000
H5	-0.234	-1.633	0.835
H6	-0.234	-1.633	-0.835

	C1	C2	N3	H4	H5	H6
C1		1.2006	2.5435	1.0605	3.1136	3.1136
C2	1.2006		1.3437	2.2612	1.9910	1.9910
N3	2.5435	1.3437		3.6040	1.0071	1.0071
H4	1.0605	2.2612	3.6040		4.1412	4.1412
H5	3.1136	1.9910	1.0071	4.1412		1.6698
H6	3.1136	1.9910	1.0071	4.1412	1.6698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.084	C2	C1	H4	179.573
C2	N3	H5	115.008	C2	N3	H6	115.008
H5	N3	H6	111.984

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: mPW1PW91/Def2TZVPP

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	-0.303
2	C	0.027
3	N	-0.296
4	H	0.208
5	H	0.183
6	H	0.183

	x	y	z	Total
	-0.995	-1.557	0.000	1.848
CHELPG
AIM
ESP

	x	y	z
x	3.048	-0.052	0.000
y	-0.052	7.015	0.000
z	0.000	0.000	3.174

<r²>	44.105
(<r²>)^1/2	6.641

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)