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	hartrees
Energy at 0K	-132.698332
Energy at 298.15K	-132.700368
HF Energy	-132.698332
Nuclear repulsion energy	59.253980

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3552	3419	17.97
2	A'	3494	3364	99.82
3	A'	2242	2158	140.57
4	A'	1642	1581	34.40
5	A'	1091	1050	20.48
6	A'	570	548	180.49
7	A'	477	460	164.52
8	A'	376	362	40.26
9	A"	3648	3512	45.17
10	A"	1187	1143	0.15
11	A"	675	650	54.45
12	A"	365	352	8.34

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.372	0.000
C2	0.000	0.161	0.000
N3	0.111	-1.189	0.000
H4	-0.087	2.436	0.000
H5	-0.202	-1.655	0.842
H6	-0.202	-1.655	-0.842

	C1	C2	N3	H4	H5	H6
C1		1.2123	2.5654	1.0646	3.1455	3.1455
C2	1.2123		1.3537	2.2768	2.0115	2.0115
N3	2.5654	1.3537		3.6297	1.0125	1.0125
H4	1.0646	2.2768	3.6297		4.1780	4.1780
H5	3.1455	2.0115	1.0125	4.1780		1.6848
H6	3.1455	2.0115	1.0125	4.1780	1.6848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.554	C2	C1	H4	179.827
C2	N3	H5	115.692	C2	N3	H6	115.692
H5	N3	H6	112.604

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B3LYPultrafine/6-31+G**

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	0.164
2	C	-0.254
3	N	-0.724
4	H	0.191
5	H	0.312
6	H	0.312

	x	y	z	Total
	-1.034	-1.567	0.000	1.877
CHELPG
AIM
ESP

	x	y	z
x	3.015	-0.171	0.000
y	-0.171	7.304	0.000
z	0.000	0.000	2.915

<r²>	44.943
(<r²>)^1/2	6.704

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)