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	hartrees
Energy at 0K	-132.725274
Energy at 298.15K	-132.727420
HF Energy	-132.725274
Nuclear repulsion energy	59.415646

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3509	3509	4.70
2	A'	3492	3492	86.83
3	A'	2237	2237	104.34
4	A'	1649	1649	27.81
5	A'	1081	1081	12.75
6	A'	646	646	212.92
7	A'	502	502	105.59
8	A'	401	401	14.26
9	A"	3591	3591	22.93
10	A"	1207	1207	0.01
11	A"	700	700	37.93
12	A"	364	364	8.19

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	1.367	0.000
C2	0.000	0.160	0.000
N3	0.090	-1.190	0.000
H4	-0.024	2.428	0.000
H5	-0.279	-1.629	0.836
H6	-0.279	-1.629	-0.836

	C1	C2	N3	H4	H5	H6
C1		1.2063	2.5585	1.0615	3.1218	3.1218
C2	1.2063		1.3533	2.2678	1.9945	1.9945
N3	2.5585	1.3533		3.6198	1.0136	1.0136
H4	1.0615	2.2678	3.6198		4.1500	4.1500
H5	3.1218	1.9945	1.0136	4.1500		1.6713
H6	3.1218	1.9945	1.0136	4.1500	1.6713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.560	C2	C1	H4	179.487
C2	N3	H5	114.072	C2	N3	H6	114.072
H5	N3	H6	111.059

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: TPSSh/6-311G**

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	-0.011
2	C	0.031
3	N	-0.572
4	H	0.097
5	H	0.227
6	H	0.227

	x	y	z	Total
	-1.156	-1.510	0.000	1.902
CHELPG
AIM
ESP

	x	y	z
x	2.219	0.052	0.000
y	0.052	6.699	0.000
z	0.000	0.000	2.538

<r²>	44.303
(<r²>)^1/2	6.656

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: TPSSh/6-311G**

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)