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	hartrees
Energy at 0K	-132.458501
Energy at 298.15K	-132.460109
HF Energy	-132.359995
Nuclear repulsion energy	59.070887

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3653	3653	36.81
2	A'	3530	3530	73.44
3	A'	2239	2239	93.23
4	A'	1720	1720	50.23
5	A'	1107	1107	18.36
6	A'	479	479	6.79
7	A'	313	313	520.42
8	A'	227	227	63.02
9	A"	3774	3774	41.29
10	A"	1196	1196	8.31
11	A"	681	681	46.06
12	A"	341	341	8.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	1.385	0.000
C2	0.000	0.163	0.000
N3	-0.002	-1.188	0.000
H4	0.005	2.447	0.000
H5	-0.003	-1.706	0.861
H6	-0.003	-1.706	-0.861

	C1	C2	N3	H4	H5	H6
C1		1.2219	2.5730	1.0625	3.2085	3.2085
C2	1.2219		1.3512	2.2844	2.0577	2.0577
N3	2.5730	1.3512		3.6355	1.0047	1.0047
H4	1.0625	2.2844	3.6355		4.2416	4.2416
H5	3.2085	2.0577	1.0047	4.2416		1.7221
H6	3.2085	2.0577	1.0047	4.2416	1.7221

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	179.958	C2	C1	H4	179.980
C2	N3	H5	121.019	C2	N3	H6	121.019
H5	N3	H6	117.962

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B2PLYP/6-31G

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	-0.213
2	C	0.120
3	N	-0.831
4	H	0.237
5	H	0.343
6	H	0.343

	x	y	z	Total
	-0.004	-1.740	0.000	1.740
CHELPG
AIM
ESP

	x	y	z
x	1.280	0.011	0.000
y	0.011	6.132	0.000
z	0.000	0.000	1.908

<r²>	44.846
(<r²>)^1/2	6.697

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B2PLYP/6-31G

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)