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	hartrees
Energy at 0K	-115.837467
Energy at 298.15K	-115.839053
HF Energy	-115.706589
Nuclear repulsion energy	57.583627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3315	3188	0.41
2	A'	3092	2974	52.38
3	A'	1639	1576	1.28
4	A'	1233	1186	6.17
5	A'	976	938	19.01
6	A'	916	881	4.46
7	A'	575	553	69.07
8	A"	3272	3147	1.99
9	A"	1040	1000	23.83
10	A"	969	932	4.49
11	A"	833	801	0.60
12	A"	750	721	28.58

Atom	x (Å)	y (Å)	z (Å)
C1	-0.036	0.892	0.000
H2	0.738	1.669	0.000
C3	-0.036	-0.420	0.663
C4	-0.036	-0.420	-0.663
H5	-0.043	-0.989	1.585
H6	-0.043	-0.989	-1.585

	C1	H2	C3	C4	H5	H6
C1		1.0972	1.4703	1.4703	2.4603	2.4603
H2	1.0972		2.3249	2.3249	3.1923	3.1923
C3	1.4703	2.3249		1.3259	1.0839	2.3193
C4	1.4703	2.3249	1.3259		2.3193	1.0839
H5	2.4603	3.1923	1.0839	2.3193		3.1709
H6	2.4603	3.1923	2.3193	1.0839	3.1709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	63.199	C1	C3	H5	148.465
C1	C4	C3	63.199	C1	C4	H6	148.465
H2	C1	C3	129.206	H2	C1	C4	129.206
C3	C1	C4	53.601	C3	C4	H6	148.332
C4	C3	H5	148.332

All results from a given calculation for C₃H₃ (cyclopropenyl radical)

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C3H3 (cyclopropenyl radical)

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (CS)

All results from a given calculation for C₃H₃ (cyclopropenyl radical)