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	hartrees
Energy at 0K	-231.796536
Energy at 298.15K	-231.805342
Nuclear repulsion energy	221.326431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3186	2900	0.00
2	A_g	1911	1739	0.00
3	A_g	1614	1469	0.00
4	A_g	1332	1212	0.00
5	A_g	934	850	0.00
6	A_g	712	648	0.00
7	A_u	3209	2922	0.00
8	A_u	1255	1142	0.00
9	A_u	1090	992	0.00
10	A_u	240	218	0.00
11	B_1g	3172	2888	0.00
12	B_1g	1592	1449	0.00
13	B_1g	1407	1281	0.00
14	B_1g	1247	1135	0.00
15	B_1g	865	788	0.00
16	B_1u	3226	2937	147.12
17	B_1u	1188	1082	5.83
18	B_1u	884	804	0.08
19	B_1u	131	120	15.67
20	B_2g	3227	2938	0.00
21	B_2g	1139	1037	0.00
22	B_2g	814	741	0.00
23	B_2u	3175	2890	138.77
24	B_2u	1594	1451	0.01
25	B_2u	1344	1223	14.04
26	B_2u	1005	915	1.00
27	B_2u	434	395	6.96
28	B_3g	3211	2923	0.00
29	B_3g	1278	1163	0.00
30	B_3g	1164	1060	0.00
31	B_3g	452	411	0.00
32	B_3u	3180	2895	211.86
33	B_3u	1612	1468	4.91
34	B_3u	1346	1226	5.78
35	B_3u	1317	1199	2.81
36	B_3u	876	798	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.647	0.000
C2	0.000	-0.647	0.000
C3	1.518	-0.797	0.000
C4	1.518	0.797	0.000
C5	-1.518	0.797	0.000
C6	-1.518	-0.797	0.000
H7	-1.961	-1.245	0.881
H8	-1.961	-1.245	-0.881
H9	-1.961	1.245	0.881
H10	-1.961	1.245	-0.881
H11	1.961	-1.245	0.881
H12	1.961	-1.245	-0.881
H13	1.961	1.245	0.881
H14	1.961	1.245	-0.881

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2947	2.0955	1.5256	1.5256	2.0955	2.8644	2.8644	2.2316	2.2316	2.8644	2.8644	2.2316	2.2316
C2	1.2947		1.5256	2.0955	2.0955	1.5256	2.2316	2.2316	2.8644	2.8644	2.2316	2.2316	2.8644	2.8644
C3	2.0955	1.5256		1.5938	3.4294	3.0365	3.6173	3.6173	4.1297	4.1297	1.0830	1.0830	2.2678	2.2678
C4	1.5256	2.0955	1.5938		3.0365	3.4294	4.1297	4.1297	3.6173	3.6173	2.2678	2.2678	1.0830	1.0830
C5	1.5256	2.0955	3.4294	3.0365		1.5938	2.2678	2.2678	1.0830	1.0830	4.1297	4.1297	3.6173	3.6173
C6	2.0955	1.5256	3.0365	3.4294	1.5938		1.0830	1.0830	2.2678	2.2678	3.6173	3.6173	4.1297	4.1297
H7	2.8644	2.2316	3.6173	4.1297	2.2678	1.0830		1.7612	2.4908	3.0506	3.9228	4.3000	4.6467	4.9693
H8	2.8644	2.2316	3.6173	4.1297	2.2678	1.0830	1.7612		3.0506	2.4908	4.3000	3.9228	4.9693	4.6467
H9	2.2316	2.8644	4.1297	3.6173	1.0830	2.2678	2.4908	3.0506		1.7612	4.6467	4.9693	3.9228	4.3000
H10	2.2316	2.8644	4.1297	3.6173	1.0830	2.2678	3.0506	2.4908	1.7612		4.9693	4.6467	4.3000	3.9228
H11	2.8644	2.2316	1.0830	2.2678	4.1297	3.6173	3.9228	4.3000	4.6467	4.9693		1.7612	2.4908	3.0506
H12	2.8644	2.2316	1.0830	2.2678	4.1297	3.6173	4.3000	3.9228	4.9693	4.6467	1.7612		3.0506	2.4908
H13	2.2316	2.8644	2.2678	1.0830	3.6173	4.1297	4.6467	4.9693	3.9228	4.3000	2.4908	3.0506		1.7612
H14	2.2316	2.8644	2.2678	1.0830	3.6173	4.1297	4.9693	4.6467	4.3000	3.9228	3.0506	2.4908	1.7612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.625	C1	C2	C6	95.625
C1	C4	C3	84.375	C1	C4	H13	116.600
C1	C4	H14	116.600	C1	C5	C6	84.375
C1	C5	H9	116.600	C1	C5	H10	116.600
C2	C1	C4	95.625	C2	C1	C5	95.625
C2	C3	C4	84.375	C2	C3	H11	116.600
C2	C3	H12	116.600	C2	C6	C5	84.375
C2	C6	H7	116.600	C2	C6	H8	116.600
C3	C2	C6	168.749	C3	C4	H13	114.465
C3	C4	H14	114.465	C4	C1	C5	168.749
C4	C3	H11	114.465	C4	C3	H12	114.465
C5	C6	H7	114.465	C5	C6	H8	114.465
C6	C5	H9	114.465	C6	C5	H10	114.465
H7	C6	H8	108.795	H9	C5	H10	108.795
H11	C3	H12	108.795	H13	C4	H14	108.795

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

using model chemistry: HF/aug-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	0.297
2	C	0.297
3	C	-0.758
4	C	-0.758
5	C	-0.758
6	C	-0.758
7	H	0.305
8	H	0.305
9	H	0.305
10	H	0.305
11	H	0.305
12	H	0.305
13	H	0.305
14	H	0.305

<r²>	147.937
(<r²>)^1/2	12.163

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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