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	hartrees
Energy at 0K	-234.556095
Energy at 298.15K	-234.567899
HF Energy	-234.556095
Nuclear repulsion energy	244.160247

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3110	24.23
2	A'	3116	3073	23.59
3	A'	3073	3030	31.81
4	A'	3045	3002	51.70
5	A'	3016	2974	65.21
6	A'	2994	2952	8.45
7	A'	2976	2934	31.42
8	A'	1484	1463	1.92
9	A'	1465	1444	3.26
10	A'	1460	1439	2.59
11	A'	1367	1348	1.57
12	A'	1289	1271	0.42
13	A'	1236	1219	0.56
14	A'	1182	1165	0.77
15	A'	1112	1096	0.06
16	A'	1044	1029	0.10
17	A'	951	937	3.82
18	A'	876	864	0.18
19	A'	859	847	2.29
20	A'	815	804	7.70
21	A'	802	791	0.14
22	A'	616	608	1.19
23	A'	386	381	0.63
24	A'	217	214	0.02
25	A"	3108	3064	22.76
26	A"	3012	2970	25.67
27	A"	2974	2932	79.76
28	A"	1463	1443	0.89
29	A"	1333	1314	0.74
30	A"	1303	1285	1.94
31	A"	1289	1271	0.28
32	A"	1185	1168	0.03
33	A"	1159	1143	0.16
34	A"	1077	1062	1.39
35	A"	1061	1046	0.05
36	A"	1022	1008	7.09
37	A"	974	960	0.62
38	A"	953	940	0.65
39	A"	868	856	0.06
40	A"	750	739	8.95
41	A"	603	595	0.59
42	A"	292	288	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.174	1.451	0.000
C2	-0.922	-1.303	0.000
C3	0.287	0.632	1.228
C4	0.287	0.632	-1.228
C5	0.287	-0.814	0.756
C6	0.287	-0.814	-0.756
H7	-1.104	-2.373	0.000
H8	-1.826	-0.700	0.000
H9	-1.264	1.546	0.000
H10	0.230	2.467	0.000
H11	-0.354	0.803	2.101
H12	-0.354	0.803	-2.101
H13	1.308	0.914	-1.513
H14	1.308	0.914	1.513
H15	0.871	-1.541	1.311
H16	0.871	-1.541	-1.311

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		2.8536	1.5464	1.5464	2.4315	2.4315	3.9351	2.7120	1.0943	1.0935	2.2062	2.2062	2.1853	2.1853	3.4296	3.4296
C2	2.8536		2.5915	2.5915	1.5074	1.5074	1.0851	1.0864	2.8694	3.9420	3.0285	3.0285	3.4898	3.4898	2.2338	2.2338
C3	1.5464	2.5915		2.4567	1.5212	2.4553	3.5319	2.7835	2.1794	2.2085	1.0961	3.3949	2.9391	1.0972	2.2518	3.3932
C4	1.5464	2.5915	2.4567		2.4553	1.5212	3.5319	2.7835	2.1794	2.2085	3.3949	1.0961	1.0972	2.9391	3.3932	2.2518
C5	2.4315	1.5074	1.5212	2.4553		1.5120	2.2220	2.2467	2.9232	3.3670	2.1983	3.3446	3.0294	2.1451	1.0854	2.2681
C6	2.4315	1.5074	2.4553	1.5212	1.5120		2.2220	2.2467	2.9232	3.3670	3.3446	2.1983	2.1451	3.0294	2.2681	1.0854
H7	3.9351	1.0851	3.5319	3.5319	2.2220	2.2220		1.8216	3.9219	5.0202	3.8808	3.8808	4.3488	4.3488	2.5123	2.5123
H8	2.7120	1.0864	2.7835	2.7835	2.2467	2.2467	1.8216		2.3152	3.7758	2.9732	2.9732	3.8364	3.8364	3.1140	3.1140
H9	1.0943	2.8694	2.1794	2.1794	2.9232	2.9232	3.9219	2.3152		1.7555	2.4075	2.4075	3.0508	3.0508	3.9757	3.9757
H10	1.0935	3.9420	2.2085	2.2085	3.3670	3.3670	5.0202	3.7758	1.7555		2.7433	2.7433	2.4214	2.4214	4.2652	4.2652
H11	2.2062	3.0285	1.0961	3.3949	2.1983	3.3446	3.8808	2.9732	2.4075	2.7433		4.2024	3.9798	1.7667	2.7596	4.3171
H12	2.2062	3.0285	3.3949	1.0961	3.3446	2.1983	3.8808	2.9732	2.4075	2.7433	4.2024		1.7667	3.9798	4.3171	2.7596
H13	2.1853	3.4898	2.9391	1.0972	3.0294	2.1451	4.3488	3.8364	3.0508	2.4214	3.9798	1.7667		3.0262	3.7678	2.5017
H14	2.1853	3.4898	1.0972	2.9391	2.1451	3.0294	4.3488	3.8364	3.0508	2.4214	1.7667	3.9798	3.0262		2.5017	3.7678
H15	3.4296	2.2338	2.2518	3.3932	1.0854	2.2681	2.5123	3.1140	3.9757	4.2652	2.7596	4.3171	3.7678	2.5017		2.6229
H16	3.4296	2.2338	3.3932	2.2518	2.2681	1.0854	2.5123	3.1140	3.9757	4.2652	4.3171	2.7596	2.5017	3.7678	2.6229

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	105.077	C1	C3	H11	112.207
C1	C3	H14	110.072	C1	C4	C6	105.077
C1	C4	H12	112.207	C1	C4	H13	110.072
C2	C5	C3	117.762	C2	C5	C6	59.881
C2	C5	H15	117.874	C2	C6	C4	117.762
C2	C6	C5	59.881	C2	C6	H16	117.874
C3	C1	C4	105.087	C3	C1	H9	109.971
C3	C1	H10	112.612	C3	C5	C6	108.009
C3	C5	H15	118.596	C4	C1	H9	109.971
C4	C1	H10	112.612	C4	C6	C5	108.009
C4	C6	H16	118.596	C5	C2	C6	60.239
C5	C2	H7	117.030	C5	C2	H8	119.287
C5	C3	H11	113.345	C5	C3	H14	108.866
C5	C6	H16	120.932	C6	C2	H7	117.030
C6	C2	H8	119.287	C6	C4	H12	113.345
C6	C4	H13	108.866	C6	C5	H15	120.932
H7	C2	H8	113.866	H9	C1	H10	106.620
H11	C3	H14	107.247	H12	C4	H13	107.247

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

using model chemistry: B97D3/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	-0.120
2	C	-0.230
3	C	-0.139
4	C	-0.139
5	C	-0.030
6	C	-0.030
7	H	0.078
8	H	0.072
9	H	0.065
10	H	0.064
11	H	0.064
12	H	0.064
13	H	0.059
14	H	0.059
15	H	0.081
16	H	0.081

	x	y	z	Total
	0.176	0.060	0.000	0.186
CHELPG
AIM
ESP

	x	y	z
x	9.151	0.330	0.000
y	0.330	10.368	0.000
z	0.000	0.000	10.006

<r²>	142.305
(<r²>)^1/2	11.929

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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