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	hartrees
Energy at 0K	-131.895420
Energy at 298.15K	-131.897833
HF Energy	-131.895420
Nuclear repulsion energy	59.530030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3600	3410	12.75
2	A'	3587	3398	125.67
3	A'	2330	2207	108.27
4	A'	1683	1594	63.32
5	A'	1147	1087	21.38
6	A'	782	740	134.19
7	A'	604	572	1.15
8	A'	355	336	426.50
9	A"	3705	3509	59.87
10	A"	1183	1121	10.85
11	A"	941	891	29.26
12	A"	491	465	18.32

Atom	x (Å)	y (Å)	z (Å)
C1	-0.002	1.369	0.000
C2	0.000	0.162	0.000
N3	0.003	-1.175	0.000
H4	-0.004	2.429	0.000
H5	-0.000	-1.696	0.868
H6	-0.000	-1.696	-0.868

	C1	C2	N3	H4	H5	H6
C1		1.2070	2.5440	1.0597	3.1858	3.1858
C2	1.2070		1.3370	2.2667	2.0510	2.0510
N3	2.5440	1.3370		3.6037	1.0125	1.0125
H4	1.0597	2.2667	3.6037		4.2152	4.2152
H5	3.1858	2.0510	1.0125	4.2152		1.7360
H6	3.1858	2.0510	1.0125	4.2152	1.7360

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	179.999	C2	C1	H4	179.972
C2	N3	H5	120.984	C2	N3	H6	120.984
H5	N3	H6	118.031

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: M06-2X/3-21G*

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	-0.048
2	C	0.121
3	N	-0.986
4	H	0.252
5	H	0.330
6	H	0.330

	x	y	z	Total
	-0.012	-1.920	0.000	1.920
CHELPG
AIM
ESP

	x	y	z
x	0.997	-0.008	0.000
y	-0.008	5.920	0.000
z	0.000	0.000	1.706

<r²>	44.189
(<r²>)^1/2	6.647

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)