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	hartrees
Energy at 0K	-234.095857
Energy at 298.15K	-234.107844
HF Energy	-233.077387
Nuclear repulsion energy	245.522549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3269	3104	9.33
2	A'	3226	3063	12.50
3	A'	3174	3014	18.42
4	A'	3159	2999	27.01
5	A'	3128	2970	32.94
6	A'	3103	2946	15.12
7	A'	3076	2920	21.48
8	A'	1526	1449	3.91
9	A'	1503	1427	4.08
10	A'	1496	1420	2.85
11	A'	1403	1332	0.48
12	A'	1329	1262	0.96
13	A'	1270	1206	0.66
14	A'	1209	1148	1.08
15	A'	1138	1080	0.11
16	A'	1067	1013	0.04
17	A'	981	932	4.22
18	A'	917	871	0.20
19	A'	882	837	2.77
20	A'	838	796	8.68
21	A'	831	789	0.41
22	A'	616	585	1.16
23	A'	397	377	0.58
24	A'	259	246	0.00
25	A"	3217	3054	9.44
26	A"	3128	2970	13.74
27	A"	3075	2919	54.72
28	A"	1499	1423	1.68
29	A"	1369	1300	1.90
30	A"	1340	1273	1.88
31	A"	1314	1248	0.93
32	A"	1218	1157	0.02
33	A"	1187	1127	0.08
34	A"	1104	1048	1.67
35	A"	1094	1039	0.12
36	A"	1049	996	8.96
37	A"	999	948	0.11
38	A"	988	938	0.83
39	A"	893	848	0.08
40	A"	778	738	10.64
41	A"	604	574	0.55
42	A"	292	278	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.203	1.424	0.000
C2	-0.919	-1.279	0.000
C3	0.295	0.631	1.220
C4	0.295	0.631	-1.220
C5	0.295	-0.809	0.754
C6	0.295	-0.809	-0.754
H7	-1.111	-2.342	0.000
H8	-1.810	-0.666	0.000
H9	-1.291	1.470	0.000
H10	0.160	2.450	0.000
H11	-0.332	0.794	2.098
H12	-0.332	0.794	-2.098
H13	1.314	0.923	-1.479
H14	1.314	0.923	1.479
H15	0.870	-1.538	1.306
H16	0.870	-1.538	-1.306

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.7962	1.5387	1.5387	2.4090	2.4090	3.8736	2.6358	1.0892	1.0882	2.1939	2.1939	2.1778	2.1778	3.4104	3.4104
C2	2.7962		2.5707	2.5707	1.5038	1.5038	1.0799	1.0818	2.7737	3.8817	3.0071	3.0071	3.4671	3.4671	2.2296	2.2296
C3	1.5387	2.5707		2.4410	1.5134	2.4433	3.5072	2.7566	2.1703	2.1950	1.0903	3.3807	2.9007	1.0914	2.2449	3.3790
C4	1.5387	2.5707	2.4410		2.4433	1.5134	3.5072	2.7566	2.1703	2.1950	3.3807	1.0903	1.0914	2.9007	3.3790	2.2449
C5	2.4090	1.5038	1.5134	2.4433		1.5073	2.2122	2.2400	2.8769	3.3477	2.1839	3.3305	3.0040	2.1364	1.0802	2.2595
C6	2.4090	1.5038	2.4433	1.5134	1.5073		2.2122	2.2400	2.8769	3.3477	3.3305	2.1839	2.1364	3.0040	2.2595	1.0802
H7	3.8736	1.0799	3.5072	3.5072	2.2122	2.2122		1.8156	3.8153	4.9572	3.8524	3.8524	4.3273	4.3273	2.5053	2.5053
H8	2.6358	1.0818	2.7566	2.7566	2.2400	2.2400	1.8156		2.1971	3.6859	2.9521	2.9521	3.8038	3.8038	3.1057	3.1057
H9	1.0892	2.7737	2.1703	2.1703	2.8769	2.8769	3.8153	2.1971		1.7515	2.4035	2.4035	3.0459	3.0459	3.9270	3.9270
H10	1.0882	3.8817	2.1950	2.1950	3.3477	3.3477	4.9572	3.6859	1.7515		2.7171	2.7171	2.4195	2.4195	4.2558	4.2558
H11	2.1939	3.0071	1.0903	3.3807	2.1839	3.3305	3.8524	2.9521	2.4035	2.7171		4.1951	3.9396	1.7628	2.7400	4.2975
H12	2.1939	3.0071	3.3807	1.0903	3.3305	2.1839	3.8524	2.9521	2.4035	2.7171	4.1951		1.7628	3.9396	4.2975	2.7400
H13	2.1778	3.4671	2.9007	1.0914	3.0040	2.1364	4.3273	3.8038	3.0459	2.4195	3.9396	1.7628		2.9589	3.7433	2.5062
H14	2.1778	3.4671	1.0914	2.9007	2.1364	3.0040	4.3273	3.8038	3.0459	2.4195	1.7628	3.9396	2.9589		2.5062	3.7433
H15	3.4104	2.2296	2.2449	3.3790	1.0802	2.2595	2.5053	3.1057	3.9270	4.2558	2.7400	4.2975	3.7433	2.5062		2.6129
H16	3.4104	2.2296	3.3790	2.2449	2.2595	1.0802	2.5053	3.1057	3.9270	4.2558	4.2975	2.7400	2.5062	3.7433	2.6129

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	104.234	C1	C3	H11	111.996
C1	C3	H14	110.648	C1	C4	C6	104.234
C1	C4	H12	111.996	C1	C4	H13	110.648
C2	C5	C3	116.866	C2	C5	C6	59.923
C2	C5	H15	118.350	C2	C6	C4	116.866
C2	C6	C5	59.923	C2	C6	H16	118.350
C3	C1	C4	104.973	C3	C1	H9	110.182
C3	C1	H10	112.215	C3	C5	C6	107.968
C3	C5	H15	118.940	C4	C1	H9	110.182
C4	C1	H10	112.215	C4	C6	C5	107.968
C4	C6	H16	118.940	C5	C2	C6	60.154
C5	C2	H7	116.842	C5	C2	H8	119.176
C5	C3	H11	113.013	C5	C3	H14	109.129
C5	C6	H16	120.779	C6	C2	H7	116.842
C6	C2	H8	119.176	C6	C4	H12	113.013
C6	C4	H13	109.129	C6	C5	H15	120.779
H7	C2	H8	114.260	H9	C1	H10	107.109
H11	C3	H14	107.802	H12	C4	H13	107.802

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

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ

States and conformations

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