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	hartrees
Energy at 0K	-132.527352
Energy at 298.15K	-132.529420
HF Energy	-132.527352
Nuclear repulsion energy	59.390156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3559	3385	10.34
2	A'	3528	3355	82.40
3	A'	2288	2176	87.57
4	A'	1678	1596	31.08
5	A'	1110	1056	12.91
6	A'	663	630	245.12
7	A'	491	467	87.59
8	A'	356	338	34.72
9	A"	3651	3472	28.06
10	A"	1222	1162	0.22
11	A"	668	635	36.98
12	A"	365	347	4.24

Atom	x (Å)	y (Å)	z (Å)
C1	-0.054	1.366	0.000
C2	0.000	0.159	0.000
N3	0.128	-1.187	0.000
H4	-0.118	2.430	0.000
H5	-0.226	-1.638	0.835
H6	-0.226	-1.638	-0.835

	C1	C2	N3	H4	H5	H6
C1		1.2086	2.5596	1.0650	3.1232	3.1232
C2	1.2086		1.3518	2.2735	1.9945	1.9945
N3	2.5596	1.3518		3.6245	1.0129	1.0129
H4	1.0650	2.2735	3.6245		4.1540	4.1540
H5	3.1232	1.9945	1.0129	4.1540		1.6691
H6	3.1232	1.9945	1.0129	4.1540	1.6691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.136	C2	C1	H4	179.131
C2	N3	H5	114.253	C2	N3	H6	114.253
H5	N3	H6	110.961

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: HSEh1PBE/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	-0.311
2	C	0.255
3	N	-0.882
4	H	0.216
5	H	0.361
6	H	0.361

	x	y	z	Total
	-1.247	-1.435	0.000	1.901
CHELPG
AIM
ESP

	x	y	z
x	1.701	-0.107	0.000
y	-0.107	6.269	0.000
z	0.000	0.000	2.160

<r²>	44.120
(<r²>)^1/2	6.642

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)