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	hartrees
Energy at 0K	-233.079433
Energy at 298.15K	-233.091706
HF Energy	-233.079433
Nuclear repulsion energy	245.626283

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3336	3018	31.13
2	A'	3304	2989	19.77
3	A'	3260	2949	33.06
4	A'	3220	2913	73.79
5	A'	3196	2891	71.74
6	A'	3175	2872	8.53
7	A'	3157	2856	34.12
8	A'	1643	1487	2.48
9	A'	1622	1467	3.75
10	A'	1615	1461	1.36
11	A'	1514	1370	1.08
12	A'	1453	1314	0.69
13	A'	1365	1235	0.90
14	A'	1296	1172	0.97
15	A'	1227	1110	0.40
16	A'	1162	1051	0.17
17	A'	1040	941	4.57
18	A'	955	864	0.13
19	A'	928	839	2.43
20	A'	890	805	10.12
21	A'	878	794	2.04
22	A'	670	606	1.14
23	A'	418	378	0.51
24	A'	252	228	0.02
25	A"	3293	2979	24.10
26	A"	3188	2884	38.89
27	A"	3156	2855	77.47
28	A"	1616	1462	0.82
29	A"	1486	1344	1.43
30	A"	1455	1316	1.88
31	A"	1433	1297	0.09
32	A"	1323	1197	0.05
33	A"	1289	1166	0.16
34	A"	1212	1097	0.54
35	A"	1178	1066	2.15
36	A"	1136	1028	3.41
37	A"	1072	969	1.44
38	A"	1034	935	2.07
39	A"	952	861	0.15
40	A"	808	731	12.02
41	A"	657	595	0.13
42	A"	315	285	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.170	1.447	0.000
C2	-0.918	-1.298	0.000
C3	0.285	0.630	1.223
C4	0.285	0.630	-1.223
C5	0.285	-0.811	0.749
C6	0.285	-0.811	-0.749
H7	-1.092	-2.357	0.000
H8	-1.817	-0.711	0.000
H9	-1.248	1.551	0.000
H10	0.239	2.449	0.000
H11	-0.349	0.797	2.086
H12	-0.349	0.797	-2.086
H13	1.295	0.907	-1.506
H14	1.295	0.907	1.506
H15	0.857	-1.531	1.303
H16	0.857	-1.531	-1.303

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.8449	1.5391	1.5391	2.4221	2.4221	3.9144	2.7148	1.0827	1.0822	2.1926	2.1926	2.1692	2.1692	3.4088	3.4088
C2	2.8449		2.5802	2.5802	1.4979	1.4979	1.0736	1.0743	2.8676	3.9213	3.0110	3.0110	3.4681	3.4681	2.2142	2.2142
C3	1.5391	2.5802		2.4452	1.5170	2.4422	3.5093	2.7770	2.1658	2.1921	1.0842	3.3733	2.9227	1.0855	2.2368	3.3730
C4	1.5391	2.5802	2.4452		2.4422	1.5170	3.5093	2.7770	2.1658	2.1921	3.3733	1.0842	1.0855	2.9227	3.3730	2.2368
C5	2.4221	1.4979	1.5170	2.4422		1.4981	2.2019	2.2339	2.9133	3.3454	2.1855	3.3208	3.0098	2.1324	1.0736	2.2490
C6	2.4221	1.4979	2.4422	1.5170	1.4981		2.2019	2.2339	2.9133	3.3454	3.3208	2.1855	2.1324	3.0098	2.2490	1.0736
H7	3.9144	1.0736	3.5093	3.5093	2.2019	2.2019		1.7988	3.9109	4.9871	3.8543	3.8543	4.3158	4.3158	2.4865	2.4865
H8	2.7148	1.0743	2.7770	2.7770	2.2339	2.2339	1.7988		2.3322	3.7700	2.9638	2.9638	3.8177	3.8177	3.0860	3.0860
H9	1.0827	2.8676	2.1658	2.1658	2.9133	2.9133	3.9109	2.3322		1.7369	2.3935	2.3935	3.0245	3.0245	3.9527	3.9527
H10	1.0822	3.9213	2.1921	2.1921	3.3454	3.3454	4.9871	3.7700	1.7369		2.7253	2.7253	2.3999	2.3999	4.2331	4.2331
H11	2.1926	3.0110	1.0842	3.3733	2.1855	3.3208	3.8543	2.9638	2.3935	2.7253		4.1728	3.9521	1.7471	2.7362	4.2853
H12	2.1926	3.0110	3.3733	1.0842	3.3208	2.1855	3.8543	2.9638	2.3935	2.7253	4.1728		1.7471	3.9521	4.2853	2.7362
H13	2.1692	3.4681	2.9227	1.0855	3.0098	2.1324	4.3158	3.8177	3.0245	2.3999	3.9521	1.7471		3.0115	3.7454	2.4855
H14	2.1692	3.4681	1.0855	2.9227	2.1324	3.0098	4.3158	3.8177	3.0245	2.3999	1.7471	3.9521	3.0115		2.4855	3.7454
H15	3.4088	2.2142	2.2368	3.3730	1.0736	2.2490	2.4865	3.0860	3.9527	4.2331	2.7362	4.2853	3.7454	2.4855		2.6068
H16	3.4088	2.2142	3.3730	2.2368	2.2490	1.0736	2.4865	3.0860	3.9527	4.2331	4.2853	2.7362	2.4855	3.7454	2.6068

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	104.848	C1	C3	H11	112.236
C1	C3	H14	110.283	C1	C4	C6	104.848
C1	C4	H12	112.236	C1	C4	H13	110.283
C2	C5	C3	117.698	C2	C5	C6	59.996
C2	C5	H15	117.921	C2	C6	C4	117.698
C2	C6	C5	59.996	C2	C6	H16	117.921
C3	C1	C4	105.191	C3	C1	H9	110.177
C3	C1	H10	112.321	C3	C5	C6	108.190
C3	C5	H15	118.400	C4	C1	H9	110.177
C4	C1	H10	112.321	C4	C6	C5	108.190
C4	C6	H16	118.400	C5	C2	C6	60.008
C5	C2	H7	116.832	C5	C2	H8	119.650
C5	C3	H11	113.275	C5	C3	H14	108.913
C5	C6	H16	121.086	C6	C2	H7	116.832
C6	C2	H8	119.650	C6	C4	H12	113.275
C6	C4	H13	108.913	C6	C5	H15	121.086
H7	C2	H8	113.748	H9	C1	H10	106.702
H11	C3	H14	107.267	H12	C4	H13	107.267

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

using model chemistry: HF/daug-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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Number	Element	Mulliken
1	C	-0.577
2	C	-1.836
3	C	-0.888
4	C	-0.888
5	C	-0.156
6	C	-0.156
7	H	0.401
8	H	0.838
9	H	0.226
10	H	0.511
11	H	0.314
12	H	0.314
13	H	0.381
14	H	0.381
15	H	0.570
16	H	0.570

	x	y	z	Total
	0.178	0.068	0.000	0.190
CHELPG
AIM
ESP

	x	y	z
x	8.709	0.331	0.000
y	0.331	9.655	0.000
z	0.000	0.000	9.510

<r²>	141.081
(<r²>)^1/2	11.878

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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