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	hartrees
Energy at 0K	-132.659330
Energy at 298.15K	-132.661531
HF Energy	-132.659330
Nuclear repulsion energy	59.695268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3580	3437	16.43
2	A'	3512	3372	89.08
3	A'	2274	2184	110.80
4	A'	1644	1579	32.86
5	A'	1104	1060	16.46
6	A'	615	590	201.66
7	A'	510	490	128.10
8	A'	444	426	10.41
9	A"	3668	3522	33.55
10	A"	1203	1155	0.05
11	A"	716	688	36.81
12	A"	380	364	8.84

Atom	x (Å)	y (Å)	z (Å)
C1	-0.039	1.360	0.000
C2	0.000	0.159	0.000
N3	0.111	-1.181	0.000
H4	-0.082	2.419	0.000
H5	-0.230	-1.632	0.835
H6	-0.230	-1.632	-0.835

	C1	C2	N3	H4	H5	H6
C1		1.2010	2.5455	1.0597	3.1117	3.1117
C2	1.2010		1.3453	2.2608	1.9895	1.9895
N3	2.5455	1.3453		3.6051	1.0082	1.0082
H4	1.0597	2.2608	3.6051		4.1382	4.1382
H5	3.1117	1.9895	1.0082	4.1382		1.6696
H6	3.1117	1.9895	1.0082	4.1382	1.6696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	177.133	C2	C1	H4	179.560
C2	N3	H5	114.658	C2	N3	H6	114.658
H5	N3	H6	111.791

All results from a given calculation for HCCNH₂ (Ethynamine)

using model chemistry: B1B95/6-311G**

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	-0.021
2	C	0.017
3	N	-0.576
4	H	0.112
5	H	0.234
6	H	0.234

	x	y	z	Total
	-1.092	-1.554	0.000	1.899
CHELPG
AIM
ESP

	x	y	z
x	2.184	-0.059	0.000
y	-0.059	6.553	0.000
z	0.000	0.000	2.494

<r²>	43.973
(<r²>)^1/2	6.631

All results from a given calculation for HCCNH2 (Ethynamine)

using model chemistry: B1B95/6-311G**

States and conformations

All results from a given calculation for HCCNH₂ (Ethynamine)