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	hartrees
Energy at 0K	-130.973532
Energy at 298.15K	-130.975621
HF Energy	-130.973532
Nuclear repulsion energy	58.098060

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3695	3297	161.17
2	A'	3531	3151	1.99
3	A'	2435	2173	7.44
4	A'	1795	1602	8.75
5	A'	1081	964	8.79
6	A'	726	648	162.65
7	A'	609	543	38.45
8	A'	414	369	10.58
9	A"	3708	3309	0.08
10	A"	1324	1182	0.43
11	A"	766	683	14.63
12	A"	366	327	1.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.034	1.384	0.000
C2	0.000	0.180	0.000
N3	0.083	-1.232	0.000
H4	0.054	2.461	0.000
H5	-0.422	-1.612	0.845
H6	-0.422	-1.612	-0.845

	C1	C2	N3	H4	H5	H6
C1		1.2049	2.6165	1.0771	3.1469	3.1469
C2	1.2049		1.4142	2.2819	2.0260	2.0260
N3	2.6165	1.4142		3.6931	1.0559	1.0559
H4	1.0771	2.2819	3.6931		4.1875	4.1875
H5	3.1469	2.0260	1.0559	4.1875		1.6903
H6	3.1469	2.0260	1.0559	4.1875	1.6903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	174.979	C2	C1	H4	179.410
C2	N3	H5	109.359	C2	N3	H6	109.359
H5	N3	H6	106.332

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B3LYP/STO-3G

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	-0.156
2	C	0.012
3	N	-0.361
4	H	0.110
5	H	0.197
6	H	0.197

	x	y	z	Total
	-1.577	-0.743	0.000	1.744
CHELPG
AIM
ESP

	x	y	z
x	0.529	0.290	0.000
y	0.290	4.242	0.000
z	0.000	0.000	1.118

<r²>	44.898
(<r²>)^1/2	6.701

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)