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	hartrees
Energy at 0K	-132.684379
Energy at 298.15K	-132.686539
HF Energy	-132.684379
Nuclear repulsion energy	59.644511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3551	3415	14.70
2	A'	3487	3353	93.49
3	A'	2252	2166	118.49
4	A'	1634	1571	27.93
5	A'	1094	1052	15.89
6	A'	614	590	185.88
7	A'	495	476	119.04
8	A'	430	413	11.28
9	A"	3637	3497	36.12
10	A"	1197	1151	0.02
11	A"	698	672	39.79
12	A"	371	357	8.90

Atom	x (Å)	y (Å)	z (Å)
C1	-0.023	1.361	0.000
C2	0.000	0.159	0.000
N3	0.098	-1.183	0.000
H4	-0.052	2.422	0.000
H5	-0.248	-1.632	0.835
H6	-0.248	-1.632	-0.835

	C1	C2	N3	H4	H5	H6
C1		1.2020	2.5473	1.0612	3.1156	3.1156
C2	1.2020		1.3462	2.2632	1.9920	1.9920
N3	2.5473	1.3462		3.6083	1.0092	1.0092
H4	1.0612	2.2632	3.6083		4.1438	4.1438
H5	3.1156	1.9920	1.0092	4.1438		1.6699
H6	3.1156	1.9920	1.0092	4.1438	1.6699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.930	C2	C1	H4	179.597
C2	N3	H5	114.739	C2	N3	H6	114.739
H5	N3	H6	111.653

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B3PW91/cc-pVTZ

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	-0.395
2	C	0.155
3	N	-0.196
4	H	0.121
5	H	0.158
6	H	0.158

	x	y	z	Total
	-1.009	-1.562	0.000	1.859
CHELPG
AIM
ESP

	x	y	z
x	2.862	-0.010	0.000
y	-0.010	6.915	0.000
z	0.000	0.000	3.054

<r²>	44.130
(<r²>)^1/2	6.643

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)