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	hartrees
Energy at 0K	-132.573755
Energy at 298.15K	-132.575743
HF Energy	-132.573755
Nuclear repulsion energy	59.238976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3451	3451	6.38
2	A'	3418	3418	91.24
3	A'	2185	2185	117.69
4	A'	1584	1584	24.57
5	A'	1072	1072	14.01
6	A'	591	591	184.93
7	A'	469	469	95.47
8	A'	356	356	27.45
9	A"	3532	3532	31.01
10	A"	1159	1159	0.02
11	A"	650	650	42.38
12	A"	347	347	8.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	1.372	0.000
C2	0.000	0.158	0.000
N3	0.072	-1.191	0.000
H4	0.008	2.440	0.000
H5	-0.288	-1.638	0.841
H6	-0.288	-1.638	-0.841

	C1	C2	N3	H4	H5	H6
C1		1.2136	2.5636	1.0682	3.1394	3.1394
C2	1.2136		1.3512	2.2818	2.0041	2.0041
N3	2.5636	1.3512		3.6316	1.0177	1.0177
H4	1.0682	2.2818	3.6316		4.1743	4.1743
H5	3.1394	2.0041	1.0177	4.1743		1.6812
H6	3.1394	2.0041	1.0177	4.1743	1.6812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.437	C2	C1	H4	179.301
C2	N3	H5	114.832	C2	N3	H6	114.832
H5	N3	H6	111.377

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: PBEPBEultrafine/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	-0.280
2	C	-0.035
3	N	-0.276
4	H	0.217
5	H	0.187
6	H	0.187

	x	y	z	Total
	-1.029	-1.609	0.000	1.910
CHELPG
AIM
ESP

	x	y	z
x	3.154	0.080	0.000
y	0.080	7.405	0.000
z	0.000	0.000	3.284

<r²>	44.766
(<r²>)^1/2	6.691

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: PBEPBEultrafine/Def2TZVPP

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)