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	hartrees
Energy at 0K	-233.312258
Energy at 298.15K	-233.320712
HF Energy	-233.312258
Nuclear repulsion energy	220.662112

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3081	2942	0.00
2	A_g	1792	1712	0.00
3	A_g	1502	1435	0.00
4	A_g	1229	1174	0.00
5	A_g	892	852	0.00
6	A_g	685	655	0.00
7	A_u	3121	2981	0.00
8	A_u	1162	1110	0.00
9	A_u	1010	965	0.00
10	A_u	226	216	0.00
11	B_1g	3073	2935	0.00
12	B_1g	1481	1414	0.00
13	B_1g	1312	1253	0.00
14	B_1g	1166	1114	0.00
15	B_1g	812	776	0.00
16	B_1u	3135	2994	96.82
17	B_1u	1108	1059	3.30
18	B_1u	838	800	0.00
19	B_1u	94	90	17.66
20	B_2g	3136	2995	0.00
21	B_2g	1072	1024	0.00
22	B_2g	768	733	0.00
23	B_2u	3075	2936	95.77
24	B_2u	1484	1417	0.80
25	B_2u	1244	1188	23.14
26	B_2u	925	883	0.79
27	B_2u	408	390	8.13
28	B_3g	3123	2982	0.00
29	B_3g	1185	1131	0.00
30	B_3g	1071	1023	0.00
31	B_3g	413	395	0.00
32	B_3u	3077	2938	155.32
33	B_3u	1503	1435	1.06
34	B_3u	1284	1226	1.35
35	B_3u	1222	1167	1.08
36	B_3u	839	801	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.655	0.000
C2	0.000	-0.655	0.000
C3	1.518	-0.798	0.000
C4	1.518	0.798	0.000
C5	-1.518	0.798	0.000
C6	-1.518	-0.798	0.000
H7	-1.965	-1.248	0.889
H8	-1.965	-1.248	-0.889
H9	-1.965	1.248	0.889
H10	-1.965	1.248	-0.889
H11	1.965	-1.248	0.889
H12	1.965	-1.248	-0.889
H13	1.965	1.248	0.889
H14	1.965	1.248	-0.889

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3091	2.1008	1.5247	1.5247	2.1008	2.8761	2.8761	2.2371	2.2371	2.8761	2.8761	2.2371	2.2371
C2	1.3091		1.5247	2.1008	2.1008	1.5247	2.2371	2.2371	2.8761	2.8761	2.2371	2.2371	2.8761	2.8761
C3	2.1008	1.5247		1.5955	3.4296	3.0359	3.6231	3.6231	4.1362	4.1362	1.0920	1.0920	2.2747	2.2747
C4	1.5247	2.1008	1.5955		3.0359	3.4296	4.1362	4.1362	3.6231	3.6231	2.2747	2.2747	1.0920	1.0920
C5	1.5247	2.1008	3.4296	3.0359		1.5955	2.2747	2.2747	1.0920	1.0920	4.1362	4.1362	3.6231	3.6231
C6	2.1008	1.5247	3.0359	3.4296	1.5955		1.0920	1.0920	2.2747	2.2747	3.6231	3.6231	4.1362	4.1362
H7	2.8761	2.2371	3.6231	4.1362	2.2747	1.0920		1.7772	2.4957	3.0638	3.9310	4.3140	4.6563	4.9839
H8	2.8761	2.2371	3.6231	4.1362	2.2747	1.0920	1.7772		3.0638	2.4957	4.3140	3.9310	4.9839	4.6563
H9	2.2371	2.8761	4.1362	3.6231	1.0920	2.2747	2.4957	3.0638		1.7772	4.6563	4.9839	3.9310	4.3140
H10	2.2371	2.8761	4.1362	3.6231	1.0920	2.2747	3.0638	2.4957	1.7772		4.9839	4.6563	4.3140	3.9310
H11	2.8761	2.2371	1.0920	2.2747	4.1362	3.6231	3.9310	4.3140	4.6563	4.9839		1.7772	2.4957	3.0638
H12	2.8761	2.2371	1.0920	2.2747	4.1362	3.6231	4.3140	3.9310	4.9839	4.6563	1.7772		3.0638	2.4957
H13	2.2371	2.8761	2.2747	1.0920	3.6231	4.1362	4.6563	4.9839	3.9310	4.3140	2.4957	3.0638		1.7772
H14	2.2371	2.8761	2.2747	1.0920	3.6231	4.1362	4.9839	4.6563	4.3140	3.9310	3.0638	2.4957	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.389	C1	C2	C6	95.389
C1	C4	C3	84.611	C1	C4	H13	116.535
C1	C4	H14	116.535	C1	C5	C6	84.611
C1	C5	H9	116.535	C1	C5	H10	116.535
C2	C1	C4	95.389	C2	C1	C5	95.389
C2	C3	C4	84.611	C2	C3	H11	116.535
C2	C3	H12	116.535	C2	C6	C5	84.611
C2	C6	H7	116.535	C2	C6	H8	116.535
C3	C2	C6	169.221	C3	C4	H13	114.342
C3	C4	H14	114.342	C4	C1	C5	169.221
C4	C3	H11	114.342	C4	C3	H12	114.342
C5	C6	H7	114.342	C5	C6	H8	114.342
C6	C5	H9	114.342	C6	C5	H10	114.342
H7	C6	H8	108.921	H9	C5	H10	108.921
H11	C3	H12	108.921	H13	C4	H14	108.921

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

using model chemistry: wB97X-D/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	-0.001
2	C	-0.001
3	C	-0.254
4	C	-0.254
5	C	-0.254
6	C	-0.254
7	H	0.127
8	H	0.127
9	H	0.127
10	H	0.127
11	H	0.127
12	H	0.127
13	H	0.127
14	H	0.127

<r²>	148.144
(<r²>)^1/2	12.171

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

using model chemistry: wB97X-D/TZVP

States and conformations

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