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	hartrees
Energy at 0K	-233.291266
Energy at 298.15K	-233.299593
Nuclear repulsion energy	220.213961

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3069	2941	0.00
2	A_g	1769	1695	0.00
3	A_g	1468	1407	0.00
4	A_g	1196	1146	0.00
5	A_g	899	861	0.00
6	A_g	692	663	0.00
7	A_u	3112	2982	0.00
8	A_u	1141	1094	0.00
9	A_u	985	944	0.00
10	A_u	214	205	0.00
11	B_1g	3060	2932	0.00
12	B_1g	1448	1388	0.00
13	B_1g	1304	1249	0.00
14	B_1g	1144	1097	0.00
15	B_1g	806	773	0.00
16	B_1u	3125	2995	99.35
17	B_1u	1079	1034	3.15
18	B_1u	810	776	0.03
19	B_1u	71	68	14.93
20	B_2g	3127	2996	0.00
21	B_2g	1045	1001	0.00
22	B_2g	735	704	0.00
23	B_2u	3062	2934	104.97
24	B_2u	1452	1392	0.85
25	B_2u	1200	1150	16.67
26	B_2u	917	879	0.55
27	B_2u	409	392	7.77
28	B_3g	3113	2984	0.00
29	B_3g	1165	1116	0.00
30	B_3g	1042	999	0.00
31	B_3g	390	374	0.00
32	B_3u	3064	2936	185.96
33	B_3u	1469	1408	1.17
34	B_3u	1298	1244	1.16
35	B_3u	1189	1139	0.34
36	B_3u	845	810	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.661	0.000
C2	0.000	-0.661	0.000
C3	1.519	-0.797	0.000
C4	1.519	0.797	0.000
C5	-1.519	0.797	0.000
C6	-1.519	-0.797	0.000
H7	-1.971	-1.251	0.893
H8	-1.971	-1.251	-0.893
H9	-1.971	1.251	0.893
H10	-1.971	1.251	-0.893
H11	1.971	-1.251	0.893
H12	1.971	-1.251	-0.893
H13	1.971	1.251	0.893
H14	1.971	1.251	-0.893

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3217	2.1059	1.5255	1.5255	2.1059	2.8875	2.8875	2.2430	2.2430	2.8875	2.8875	2.2430	2.2430
C2	1.3217		1.5255	2.1059	2.1059	1.5255	2.2430	2.2430	2.8875	2.8875	2.2430	2.2430	2.8875	2.8875
C3	2.1059	1.5255		1.5948	3.4318	3.0388	3.6314	3.6314	4.1445	4.1445	1.0985	1.0985	2.2796	2.2796
C4	1.5255	2.1059	1.5948		3.0388	3.4318	4.1445	4.1445	3.6314	3.6314	2.2796	2.2796	1.0985	1.0985
C5	1.5255	2.1059	3.4318	3.0388		1.5948	2.2796	2.2796	1.0985	1.0985	4.1445	4.1445	3.6314	3.6314
C6	2.1059	1.5255	3.0388	3.4318	1.5948		1.0985	1.0985	2.2796	2.2796	3.6314	3.6314	4.1445	4.1445
H7	2.8875	2.2430	3.6314	4.1445	2.2796	1.0985		1.7853	2.5018	3.0735	3.9425	4.3279	4.6693	4.9990
H8	2.8875	2.2430	3.6314	4.1445	2.2796	1.0985	1.7853		3.0735	2.5018	4.3279	3.9425	4.9990	4.6693
H9	2.2430	2.8875	4.1445	3.6314	1.0985	2.2796	2.5018	3.0735		1.7853	4.6693	4.9990	3.9425	4.3279
H10	2.2430	2.8875	4.1445	3.6314	1.0985	2.2796	3.0735	2.5018	1.7853		4.9990	4.6693	4.3279	3.9425
H11	2.8875	2.2430	1.0985	2.2796	4.1445	3.6314	3.9425	4.3279	4.6693	4.9990		1.7853	2.5018	3.0735
H12	2.8875	2.2430	1.0985	2.2796	4.1445	3.6314	4.3279	3.9425	4.9990	4.6693	1.7853		3.0735	2.5018
H13	2.2430	2.8875	2.2796	1.0985	3.6314	4.1445	4.6693	4.9990	3.9425	4.3279	2.5018	3.0735		1.7853
H14	2.2430	2.8875	2.2796	1.0985	3.6314	4.1445	4.9990	4.6693	4.3279	3.9425	3.0735	2.5018	1.7853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.136	C1	C2	C6	95.136
C1	C4	C3	84.864	C1	C4	H13	116.530
C1	C4	H14	116.530	C1	C5	C6	84.864
C1	C5	H9	116.530	C1	C5	H10	116.530
C2	C1	C4	95.136	C2	C1	C5	95.136
C2	C3	C4	84.864	C2	C3	H11	116.530
C2	C3	H12	116.530	C2	C6	C5	84.864
C2	C6	H7	116.530	C2	C6	H8	116.530
C3	C2	C6	169.729	C3	C4	H13	114.382
C3	C4	H14	114.382	C4	C1	C5	169.729
C4	C3	H11	114.382	C4	C3	H12	114.382
C5	C6	H7	114.382	C5	C6	H8	114.382
C6	C5	H9	114.382	C6	C5	H10	114.382
H7	C6	H8	108.706	H9	C5	H10	108.706
H11	C3	H12	108.706	H13	C4	H14	108.706

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.525
2	C	-0.525
3	C	0.837
4	C	0.837
5	C	0.837
6	C	0.837
7	H	-0.287
8	H	-0.287
9	H	-0.287
10	H	-0.287
11	H	-0.287
12	H	-0.287
13	H	-0.287
14	H	-0.287

<r²>	148.717
(<r²>)^1/2	12.195

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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