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	hartrees
Energy at 0K	-132.486192
Energy at 298.15K	-132.488249
HF Energy	-132.486192
Nuclear repulsion energy	59.391628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3667	3505	36.52
2	A'	3546	3390	85.52
3	A'	2290	2189	108.26
4	A'	1702	1627	56.83
5	A'	1143	1092	18.04
6	A'	519	496	14.89
7	A'	462	442	290.57
8	A'	396	379	299.09
9	A"	3787	3620	47.35
10	A"	1188	1135	9.62
11	A"	746	713	44.70
12	A"	377	360	13.28

Atom	x (Å)	y (Å)	z (Å)
C1	-0.001	1.376	0.000
C2	0.000	0.160	0.000
N3	0.001	-1.180	0.000
H4	-0.001	2.438	0.000
H5	0.001	-1.698	0.860
H6	0.001	-1.698	-0.860

	C1	C2	N3	H4	H5	H6
C1		1.2155	2.5553	1.0627	3.1913	3.1913
C2	1.2155		1.3398	2.2782	2.0473	2.0473
N3	2.5553	1.3398		3.6180	1.0042	1.0042
H4	1.0627	2.2782	3.6180		4.2244	4.2244
H5	3.1913	2.0473	1.0042	4.2244		1.7208
H6	3.1913	2.0473	1.0042	4.2244	1.7208

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	179.991	C2	C1	H4	179.982
C2	N3	H5	121.045	C2	N3	H6	121.045
H5	N3	H6	117.911

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: PBE1PBE/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	-0.211
2	C	0.120
3	N	-0.884
4	H	0.256
5	H	0.359
6	H	0.359

	x	y	z	Total
	0.000	-1.853	0.000	1.853
CHELPG
AIM
ESP

	x	y	z
x	1.307	-0.003	0.000
y	-0.003	6.236	0.000
z	0.000	0.000	1.903

<r²>	44.327
(<r²>)^1/2	6.658

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: PBE1PBE/6-31G

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)