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	hartrees
Energy at 0K	-233.071025
Energy at 298.15K	-233.083328
HF Energy	-233.071025
Nuclear repulsion energy	245.463551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3344	3038	29.96
2	A'	3311	3008	20.79
3	A'	3265	2967	32.95
4	A'	3230	2935	74.96
5	A'	3205	2912	70.48
6	A'	3186	2895	11.34
7	A'	3166	2877	32.36
8	A'	1646	1496	2.65
9	A'	1624	1476	4.22
10	A'	1617	1469	1.14
11	A'	1514	1376	0.98
12	A'	1455	1322	0.76
13	A'	1367	1242	1.06
14	A'	1296	1178	1.13
15	A'	1227	1115	0.53
16	A'	1163	1057	0.09
17	A'	1041	946	4.97
18	A'	956	869	0.14
19	A'	928	843	2.37
20	A'	892	810	10.64
21	A'	879	798	2.68
22	A'	671	610	1.15
23	A'	419	381	0.54
24	A'	253	229	0.02
25	A"	3300	2999	23.82
26	A"	3200	2907	37.38
27	A"	3165	2876	78.50
28	A"	1619	1471	0.70
29	A"	1488	1352	1.86
30	A"	1458	1325	2.01
31	A"	1434	1303	0.11
32	A"	1325	1204	0.08
33	A"	1291	1173	0.23
34	A"	1213	1102	0.56
35	A"	1181	1073	2.38
36	A"	1138	1034	3.18
37	A"	1076	977	1.92
38	A"	1034	939	2.38
39	A"	954	867	0.16
40	A"	808	734	13.37
41	A"	659	599	0.11
42	A"	316	287	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.170	1.447	0.000
C2	-0.919	-1.296	0.000
C3	0.285	0.630	1.223
C4	0.285	0.630	-1.223
C5	0.285	-0.812	0.749
C6	0.285	-0.812	-0.749
H7	-1.098	-2.356	0.000
H8	-1.818	-0.705	0.000
H9	-1.249	1.550	0.000
H10	0.239	2.450	0.000
H11	-0.350	0.796	2.087
H12	-0.350	0.796	-2.087
H13	1.297	0.907	-1.507
H14	1.297	0.907	1.507
H15	0.859	-1.533	1.303
H16	0.859	-1.533	-1.303

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.8428	1.5399	1.5399	2.4233	2.4233	3.9139	2.7098	1.0836	1.0833	2.1935	2.1935	2.1710	2.1710	3.4114	3.4114
C2	2.8428		2.5795	2.5795	1.4986	1.4986	1.0750	1.0756	2.8645	3.9203	3.0087	3.0087	3.4687	3.4687	2.2172	2.2172
C3	1.5399	2.5795		2.4465	1.5178	2.4436	3.5103	2.7748	2.1672	2.1933	1.0851	3.3747	2.9247	1.0862	2.2390	3.3751
C4	1.5399	2.5795	2.4465		2.4436	1.5178	3.5103	2.7748	2.1672	2.1933	3.3747	1.0851	1.0862	2.9247	3.3751	2.2390
C5	2.4233	1.4986	1.5178	2.4436		1.4990	2.2039	2.2352	2.9146	3.3472	2.1859	3.3219	3.0117	2.1337	1.0749	2.2501
C6	2.4233	1.4986	2.4436	1.5178	1.4990		2.2039	2.2352	2.9146	3.3472	3.3219	2.1859	2.1337	3.0117	2.2501	1.0749
H7	3.9139	1.0750	3.5103	3.5103	2.2039	2.2039		1.8010	3.9084	4.9879	3.8529	3.8529	4.3186	4.3186	2.4909	2.4909
H8	2.7098	1.0756	2.7748	2.7748	2.2352	2.2352	1.8010		2.3251	3.7658	2.9596	2.9596	3.8167	3.8167	3.0901	3.0901
H9	1.0836	2.8645	2.1672	2.1672	2.9146	2.9146	3.9084	2.3251		1.7391	2.3940	2.3940	3.0271	3.0271	3.9555	3.9555
H10	1.0833	3.9203	2.1933	2.1933	3.3472	3.3472	4.9879	3.7658	1.7391		2.7274	2.7274	2.4017	2.4017	4.2362	4.2362
H11	2.1935	3.0087	1.0851	3.3747	2.1859	3.3219	3.8529	2.9596	2.3940	2.7274		4.1738	3.9549	1.7495	2.7384	4.2872
H12	2.1935	3.0087	3.3747	1.0851	3.3219	2.1859	3.8529	2.9596	2.3940	2.7274	4.1738		1.7495	3.9549	4.2872	2.7384
H13	2.1710	3.4687	2.9247	1.0862	3.0117	2.1337	4.3186	3.8167	3.0271	2.4017	3.9549	1.7495		3.0141	3.7477	2.4875
H14	2.1710	3.4687	1.0862	2.9247	2.1337	3.0117	4.3186	3.8167	3.0271	2.4017	1.7495	3.9549	3.0141		2.4875	3.7477
H15	3.4114	2.2172	2.2390	3.3751	1.0749	2.2501	2.4909	3.0901	3.9555	4.2362	2.7384	4.2872	3.7477	2.4875		2.6070
H16	3.4114	2.2172	3.3751	2.2390	2.2501	1.0749	2.4909	3.0901	3.9555	4.2362	4.2872	2.7384	2.4875	3.7477	2.6070

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	104.838	C1	C3	H11	112.199
C1	C3	H14	110.327	C1	C4	C6	104.838
C1	C4	H12	112.199	C1	C4	H13	110.327
C2	C5	C3	117.552	C2	C5	C6	59.992
C2	C5	H15	118.043	C2	C6	C4	117.552
C2	C6	C5	59.992	C2	C6	H16	118.043
C3	C1	C4	105.191	C3	C1	H9	110.176
C3	C1	H10	112.294	C3	C5	C6	108.189
C3	C5	H15	118.442	C4	C1	H9	110.176
C4	C1	H10	112.294	C4	C6	C5	108.189
C4	C6	H16	118.442	C5	C2	C6	60.016
C5	C2	H7	116.863	C5	C2	H8	119.620
C5	C3	H11	113.187	C5	C3	H14	108.913
C5	C6	H16	121.024	C6	C2	H7	116.863
C6	C2	H8	119.620	C6	C4	H12	113.187
C6	C4	H13	108.913	C6	C5	H15	121.024
H7	C2	H8	113.745	H9	C1	H10	106.755
H11	C3	H14	107.358	H12	C4	H13	107.358

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

using model chemistry: HF/TZVP

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	-0.117
2	C	-0.378
3	C	-0.258
4	C	-0.258
5	C	-0.004
6	C	-0.004
7	H	0.114
8	H	0.104
9	H	0.089
10	H	0.094
11	H	0.086
12	H	0.086
13	H	0.084
14	H	0.084
15	H	0.140
16	H	0.140

	x	y	z	Total
	0.182	0.083	0.000	0.200
CHELPG
AIM
ESP

	x	y	z
x	8.510	0.320	0.000
y	0.320	9.345	0.000
z	0.000	0.000	9.159

<r²>	141.199
(<r²>)^1/2	11.883

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

using model chemistry: HF/TZVP

States and conformations

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