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	hartrees
Energy at 0K	-132.658479
Energy at 298.15K	-132.660579
HF Energy	-132.658479
Nuclear repulsion energy	59.432549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3602	3429	24.56
2	A'	3521	3352	99.41
3	A'	2269	2160	141.60
4	A'	1650	1571	37.22
5	A'	1112	1058	20.31
6	A'	573	545	175.57
7	A'	486	463	187.55
8	A'	408	389	27.56
9	A"	3705	3526	51.83
10	A"	1195	1137	0.23
11	A"	691	658	54.89
12	A"	376	358	9.38

Atom	x (Å)	y (Å)	z (Å)
C1	-0.046	1.368	0.000
C2	0.000	0.158	0.000
N3	0.111	-1.185	0.000
H4	-0.093	2.431	0.000
H5	-0.202	-1.648	0.840
H6	-0.202	-1.648	-0.840

	C1	C2	N3	H4	H5	H6
C1		1.2103	2.5573	1.0639	3.1346	3.1346
C2	1.2103		1.3476	2.2742	2.0025	2.0025
N3	2.5573	1.3476		3.6211	1.0094	1.0094
H4	1.0639	2.2742	3.6211		4.1658	4.1658
H5	3.1346	2.0025	1.0094	4.1658		1.6806
H6	3.1346	2.0025	1.0094	4.1658	1.6806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.481	C2	C1	H4	179.709
C2	N3	H5	115.592	C2	N3	H6	115.592
H5	N3	H6	112.712

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: mPW1PW91/6-31+G**

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	0.254
2	C	-0.404
3	N	-0.729
4	H	0.230
5	H	0.325
6	H	0.325

	x	y	z	Total
	-1.056	-1.575	0.000	1.896
CHELPG
AIM
ESP

	x	y	z
x	2.889	-0.162	0.000
y	-0.162	7.137	0.000
z	0.000	0.000	2.822

<r²>	44.576
(<r²>)^1/2	6.677

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)