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	hartrees
Energy at 0K	-231.419585
Energy at 298.15K	-231.423912
HF Energy	-230.551710
Nuclear repulsion energy	188.261671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3158	3066
2	A₁'	1886	1831
3	A₁'	1496	1452
4	A₁'	791	768
5	A₁"	736	714
6	A₂'	3245	3150
7	A₂'	1103	1071
8	A₂'	504	489
9	A₂"	860	835
10	A₂"	197	191
11	E'	3245	3150
11	E'	3245	3150
12	E'	3158	3065
12	E'	3158	3065
13	E'	1679	1630
13	E'	1679	1629
14	E'	1458	1416
14	E'	1458	1415
15	E'	1139	1106
15	E'	1139	1105
16	E'	799	776
16	E'	799	776
17	E'	220	214
17	E'	219	213
18	E"	853	828
18	E"	853	828
19	E"	743	722
19	E"	743	721
20	E"	322	312
20	E"	322	312

Atom	x (Å)	y (Å)
C1	0.000	0.838
C2	0.726	-0.419
C3	-0.726	-0.419
C4	0.000	2.180
C5	1.888	-1.090
C6	-1.888	-1.090
H7	-0.931	2.745
H8	0.931	2.745
H9	2.843	-0.566
H10	1.912	-2.179
H11	-1.912	-2.179
H12	-2.843	-0.566

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4516	1.4516	1.3420	2.6985	2.6985	2.1224	2.1224	3.1711	3.5720	3.5720	3.1711
C2	1.4516		1.4516	2.6985	1.3420	2.6985	3.5720	3.1711	2.1224	2.1224	3.1711	3.5720
C3	1.4516	1.4516		2.6985	2.6985	1.3420	3.1711	3.5720	3.5720	3.1711	2.1224	2.1224
C4	1.3420	2.6985	2.6985		3.7759	3.7759	1.0892	1.0892	3.9531	4.7600	4.7600	3.9531
C5	2.6985	1.3420	2.6985	3.7759		3.7759	4.7600	3.9531	1.0892	1.0892	3.9531	4.7600
C6	2.6985	2.6985	1.3420	3.7759	3.7759		3.9531	4.7600	4.7600	3.9531	1.0892	1.0892
H7	2.1224	3.5720	3.1711	1.0892	4.7600	3.9531		1.8619	5.0212	5.6862	5.0212	3.8243
H8	2.1224	3.1711	3.5720	1.0892	3.9531	4.7600	1.8619		3.8243	5.0212	5.6862	5.0212
H9	3.1711	2.1224	3.5720	3.9531	1.0892	4.7600	5.0212	3.8243		1.8619	5.0212	5.6862
H10	3.5720	2.1224	3.1711	4.7600	1.0892	3.9531	5.6862	5.0212	1.8619		3.8243	5.0212
H11	3.5720	3.1711	2.1224	4.7600	3.9531	1.0892	5.0212	5.6862	5.0212	3.8243		1.8619
H12	3.1711	3.5720	2.1224	3.9531	4.7600	1.0892	3.8243	5.0212	5.6862	5.0212	1.8619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C5	150.000
C1	C3	C2	60.000	C1	C3	C6	150.000
C1	C4	H7	121.272	C1	C4	H8	121.272
C2	C1	C3	60.000	C2	C1	C4	150.000
C2	C3	C6	150.000	C2	C5	H9	121.272
C2	C5	H10	121.272	C3	C1	C4	150.000
C3	C2	C5	150.000	C3	C6	H11	121.272
C3	C6	H12	121.272	H7	C4	H8	117.456
H9	C5	H10	117.456	H11	C6	H12	117.456

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)

using model chemistry: CCSD(T)=FULL/6-31G*

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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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 C6H6 (Trimethylenecycopropane)

using model chemistry: CCSD(T)=FULL/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Trimethylenecycopropane)