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	hartrees
Energy at 0K	-233.864763
Energy at 298.15K	-233.876769
HF Energy	-233.038468
Nuclear repulsion energy	244.529054

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3262	3100	13.57
2	A'	3211	3052	17.94
3	A'	3169	3011	27.88
4	A'	3158	3001	27.57
5	A'	3125	2970	35.05
6	A'	3102	2948	20.66
7	A'	3075	2922	20.29
8	A'	1557	1480	5.72
9	A'	1533	1457	4.37
10	A'	1521	1446	4.42
11	A'	1420	1350	0.09
12	A'	1348	1281	1.49
13	A'	1285	1222	0.99
14	A'	1219	1159	1.51
15	A'	1150	1093	0.14
16	A'	1078	1024	0.09
17	A'	989	940	4.84
18	A'	923	877	0.26
19	A'	890	846	2.03
20	A'	844	802	10.51
21	A'	836	794	0.15
22	A'	629	598	1.39
23	A'	400	380	0.82
24	A'	260	247	0.01
25	A"	3202	3042	12.07
26	A"	3127	2972	13.86
27	A"	3074	2921	61.79
28	A"	1527	1451	2.57
29	A"	1383	1315	2.95
30	A"	1360	1293	2.51
31	A"	1328	1262	1.47
32	A"	1235	1173	0.09
33	A"	1203	1143	0.06
34	A"	1112	1057	2.66
35	A"	1107	1052	0.43
36	A"	1060	1007	11.00
37	A"	1014	964	0.47
38	A"	996	947	1.17
39	A"	904	859	0.17
40	A"	780	742	11.93
41	A"	612	581	0.72
42	A"	294	279	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-0.199	1.432	0.000
C2	-0.921	-1.290	0.000
C3	0.294	0.633	1.224
C4	0.294	0.633	-1.224
C5	0.294	-0.811	0.757
C6	0.294	-0.811	-0.757
H7	-1.109	-2.358	0.000
H8	-1.822	-0.682	0.000
H9	-1.292	1.487	0.000
H10	0.172	2.461	0.000
H11	-0.336	0.798	2.105
H12	-0.336	0.798	-2.105
H13	1.317	0.925	-1.488
H14	1.317	0.925	1.488
H15	0.879	-1.541	1.309
H16	0.879	-1.541	-1.309

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.8162	1.5421	1.5421	2.4179	2.4179	3.8984	2.6653	1.0937	1.0935	2.2025	2.2025	2.1840	2.1840	3.4226	3.4226
C2	2.8162		2.5831	2.5831	1.5094	1.5094	1.0851	1.0864	2.8013	3.9067	3.0217	3.0217	3.4825	3.4825	2.2399	2.2399
C3	1.5421	2.5831		2.4471	1.5177	2.4510	3.5238	2.7755	2.1769	2.2026	1.0956	3.3913	2.9124	1.0964	2.2531	3.3886
C4	1.5421	2.5831	2.4471		2.4510	1.5177	3.5238	2.7755	2.1769	2.2026	3.3913	1.0956	1.0964	2.9124	3.3886	2.2531
C5	2.4179	1.5094	1.5177	2.4510		1.5136	2.2219	2.2504	2.8922	3.3602	2.1911	3.3425	3.0161	2.1433	1.0864	2.2678
C6	2.4179	1.5094	2.4510	1.5177	1.5136		2.2219	2.2504	2.8922	3.3602	3.3425	2.1911	2.1433	3.0161	2.2678	1.0864
H7	3.8984	1.0851	3.5238	3.5238	2.2219	2.2219		1.8213	3.8497	4.9867	3.8717	3.8717	4.3452	4.3452	2.5171	2.5171
H8	2.6653	1.0864	2.7755	2.7755	2.2504	2.2504	1.8213		2.2330	3.7219	2.9712	2.9712	3.8274	3.8274	3.1216	3.1216
H9	1.0937	2.8013	2.1769	2.1769	2.8922	2.8922	3.8497	2.2330		1.7577	2.4119	2.4119	3.0552	3.0552	3.9485	3.9485
H10	1.0935	3.9067	2.2026	2.2026	3.3602	3.3602	4.9867	3.7219	1.7577		2.7300	2.7300	2.4258	2.4258	4.2692	4.2692
H11	2.2025	3.0217	1.0956	3.3913	2.1911	3.3425	3.8717	2.9712	2.4119	2.7300		4.2094	3.9565	1.7693	2.7529	4.3126
H12	2.2025	3.0217	3.3913	1.0956	3.3425	2.1911	3.8717	2.9712	2.4119	2.7300	4.2094		1.7693	3.9565	4.3126	2.7529
H13	2.1840	3.4825	2.9124	1.0964	3.0161	2.1433	4.3452	3.8274	3.0552	2.4258	3.9565	1.7693		2.9751	3.7538	2.5105
H14	2.1840	3.4825	1.0964	2.9124	2.1433	3.0161	4.3452	3.8274	3.0552	2.4258	1.7693	3.9565	2.9751		2.5105	3.7538
H15	3.4226	2.2399	2.2531	3.3886	1.0864	2.2678	2.5171	3.1216	3.9485	4.2692	2.7529	4.3126	3.7538	2.5105		2.6179
H16	3.4226	2.2399	3.3886	2.2531	2.2678	1.0864	2.5171	3.1216	3.9485	4.2692	4.3126	2.7529	2.5105	3.7538	2.6179

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	104.411	C1	C3	H11	112.123
C1	C3	H14	110.598	C1	C4	C6	104.411
C1	C4	H12	112.123	C1	C4	H13	110.598
C2	C5	C3	117.146	C2	C5	C6	59.908
C2	C5	H15	118.371	C2	C6	C4	117.146
C2	C6	C5	59.908	C2	C6	H16	118.371
C3	C1	C4	105.011	C3	C1	H9	110.193
C3	C1	H10	112.262	C3	C5	C6	107.910
C3	C5	H15	118.883	C4	C1	H9	110.193
C4	C1	H10	112.262	C4	C6	C5	107.910
C4	C6	H16	118.883	C5	C2	C6	60.184
C5	C2	H7	116.883	C5	C2	H8	119.321
C5	C3	H11	112.963	C5	C3	H14	109.088
C5	C6	H16	120.546	C6	C2	H7	116.883
C6	C2	H8	119.321	C6	C4	H12	112.963
C6	C4	H13	109.088	C6	C5	H15	120.546
H7	C2	H8	114.023	H9	C1	H10	106.961
H11	C3	H14	107.644	H12	C4	H13	107.644

All results from a given calculation for C₆H₁₀ (Bicyclo[3.1.0]hexane)

using model chemistry: MP2/6-311G*

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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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 C6H10 (Bicyclo[3.1.0]hexane)

using model chemistry: MP2/6-311G*

States and conformations

All results from a given calculation for C₆H₁₀ (Bicyclo[3.1.0]hexane)