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	hartrees
Energy at 0K	-233.174253
Energy at 298.15K	-233.182364
HF Energy	-233.174253
Nuclear repulsion energy	218.615479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2990	2939	0.00
2	A_g	1701	1672	0.00
3	A_g	1455	1430	0.00
4	A_g	1173	1153	0.00
5	A_g	837	822	0.00
6	A_g	644	633	0.00
7	A_u	3029	2977	0.00
8	A_u	1116	1097	0.00
9	A_u	978	961	0.00
10	A_u	207	204	0.00
11	B_1g	2981	2930	0.00
12	B_1g	1439	1414	0.00
13	B_1g	1242	1221	0.00
14	B_1g	1115	1096	0.00
15	B_1g	787	774	0.00
16	B_1u	3043	2991	133.54
17	B_1u	1061	1042	2.83
18	B_1u	808	794	0.02
19	B_1u	48	47	16.60
20	B_2g	3044	2991	0.00
21	B_2g	1027	1009	0.00
22	B_2g	738	725	0.00
23	B_2u	2983	2932	137.62
24	B_2u	1441	1416	0.01
25	B_2u	1188	1168	18.14
26	B_2u	877	862	0.37
27	B_2u	386	380	7.21
28	B_3g	3031	2979	0.00
29	B_3g	1138	1119	0.00
30	B_3g	1028	1011	0.00
31	B_3g	397	390	0.00
32	B_3u	2984	2933	229.10
33	B_3u	1456	1431	4.65
34	B_3u	1221	1200	0.26
35	B_3u	1166	1146	0.05
36	B_3u	782	769	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.665	0.000
C2	0.000	-0.665	0.000
C3	1.531	-0.806	0.000
C4	1.531	0.806	0.000
C5	-1.531	0.806	0.000
C6	-1.531	-0.806	0.000
H7	-1.986	-1.259	0.894
H8	-1.986	-1.259	-0.894
H9	-1.986	1.259	0.894
H10	-1.986	1.259	-0.894
H11	1.986	-1.259	0.894
H12	1.986	-1.259	-0.894
H13	1.986	1.259	0.894
H14	1.986	1.259	-0.894

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3306	2.1235	1.5372	1.5372	2.1235	2.9060	2.9060	2.2571	2.2571	2.9060	2.9060	2.2571	2.2571
C2	1.3306		1.5372	2.1235	2.1235	1.5372	2.2571	2.2571	2.9060	2.9060	2.2571	2.2571	2.9060	2.9060
C3	2.1235	1.5372		1.6130	3.4604	3.0614	3.6563	3.6563	4.1749	4.1749	1.1006	1.1006	2.2962	2.2962
C4	1.5372	2.1235	1.6130		3.0614	3.4604	4.1749	4.1749	3.6563	3.6563	2.2962	2.2962	1.1006	1.1006
C5	1.5372	2.1235	3.4604	3.0614		1.6130	2.2962	2.2962	1.1006	1.1006	4.1749	4.1749	3.6563	3.6563
C6	2.1235	1.5372	3.0614	3.4604	1.6130		1.1006	1.1006	2.2962	2.2962	3.6563	3.6563	4.1749	4.1749
H7	2.9060	2.2571	3.6563	4.1749	2.2962	1.1006		1.7887	2.5178	3.0885	3.9710	4.3553	4.7020	5.0307
H8	2.9060	2.2571	3.6563	4.1749	2.2962	1.1006	1.7887		3.0885	2.5178	4.3553	3.9710	5.0307	4.7020
H9	2.2571	2.9060	4.1749	3.6563	1.1006	2.2962	2.5178	3.0885		1.7887	4.7020	5.0307	3.9710	4.3553
H10	2.2571	2.9060	4.1749	3.6563	1.1006	2.2962	3.0885	2.5178	1.7887		5.0307	4.7020	4.3553	3.9710
H11	2.9060	2.2571	1.1006	2.2962	4.1749	3.6563	3.9710	4.3553	4.7020	5.0307		1.7887	2.5178	3.0885
H12	2.9060	2.2571	1.1006	2.2962	4.1749	3.6563	4.3553	3.9710	5.0307	4.7020	1.7887		3.0885	2.5178
H13	2.2571	2.9060	2.2962	1.1006	3.6563	4.1749	4.7020	5.0307	3.9710	4.3553	2.5178	3.0885		1.7887
H14	2.2571	2.9060	2.2962	1.1006	3.6563	4.1749	5.0307	4.7020	4.3553	3.9710	3.0885	2.5178	1.7887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.232	C1	C2	C6	95.232
C1	C4	C3	84.768	C1	C4	H13	116.715
C1	C4	H14	116.715	C1	C5	C6	84.768
C1	C5	H9	116.715	C1	C5	H10	116.715
C2	C1	C4	95.232	C2	C1	C5	95.232
C2	C3	C4	84.768	C2	C3	H11	116.715
C2	C3	H12	116.715	C2	C6	C5	84.768
C2	C6	H7	116.715	C2	C6	H8	116.715
C3	C2	C6	169.536	C3	C4	H13	114.301
C3	C4	H14	114.301	C4	C1	C5	169.536
C4	C3	H11	114.301	C4	C3	H12	114.301
C5	C6	H7	114.301	C5	C6	H8	114.301
C6	C5	H9	114.301	C6	C5	H10	114.301
H7	C6	H8	108.597	H9	C5	H10	108.597
H11	C3	H12	108.597	H13	C4	H14	108.597

All results from a given calculation for C₆H₈ (Bicyclo[2.2.0]hex-1(4)-ene)

using model chemistry: B97D3/6-31+G**

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	0.526
2	C	0.526
3	C	-0.569
4	C	-0.569
5	C	-0.569
6	C	-0.569
7	H	0.153
8	H	0.153
9	H	0.153
10	H	0.153
11	H	0.153
12	H	0.153
13	H	0.153
14	H	0.153

<r²>	150.811
(<r²>)^1/2	12.281

All results from a given calculation for C6H8 (Bicyclo[2.2.0]hex-1(4)-ene)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for C₆H₈ (Bicyclo[2.2.0]hex-1(4)-ene)