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	hartrees
Energy at 0K	-132.648929
Energy at 298.15K	-132.651100
HF Energy	-132.648929
Nuclear repulsion energy	59.274488

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3554	3554	22.40
2	A'	3507	3507	108.69
3	A'	2288	2288	125.38
4	A'	1608	1608	29.92
5	A'	1092	1092	18.13
6	A'	621	621	167.22
7	A'	520	520	119.04
8	A'	435	435	11.92
9	A"	3650	3650	49.43
10	A"	1182	1182	0.33
11	A"	690	690	42.35
12	A"	359	359	7.13

Atom	x (Å)	y (Å)	z (Å)
C1	-0.025	1.370	0.000
C2	0.000	0.160	0.000
N3	0.104	-1.193	0.000
H4	-0.059	2.437	0.000
H5	-0.259	-1.633	0.837
H6	-0.259	-1.633	-0.837

	C1	C2	N3	H4	H5	H6
C1		1.2097	2.5655	1.0679	3.1256	3.1256
C2	1.2097		1.3568	2.2775	1.9956	1.9956
N3	2.5655	1.3568		3.6333	1.0132	1.0132
H4	1.0679	2.2775	3.6333		4.1596	4.1596
H5	3.1256	1.9956	1.0132	4.1596		1.6748
H6	3.1256	1.9956	1.0132	4.1596	1.6748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	176.788	C2	C1	H4	179.338
C2	N3	H5	113.922	C2	N3	H6	113.922
H5	N3	H6	111.491

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: M06-2X/aug-cc-pVDZ

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	0.926
2	C	-0.399
3	N	-0.045
4	H	-0.468
5	H	-0.006
6	H	-0.006

	x	y	z	Total
	-1.067	-1.353	0.000	1.723
CHELPG
AIM
ESP

	x	y	z
x	3.704	-0.048	0.000
y	-0.048	7.294	0.000
z	0.000	0.000	3.685

<r²>	44.787
(<r²>)^1/2	6.692

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)