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	hartrees
Energy at 0K	-233.334570
Energy at 298.15K	-233.342902
Nuclear repulsion energy	219.418084

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3047	2938	0.00
2	A_g	1762	1698	0.00
3	A_g	1489	1436	0.00
4	A_g	1206	1163	0.00
5	A_g	868	837	0.00
6	A_g	667	643	0.00
7	A_u	3083	2972	0.00
8	A_u	1144	1103	0.00
9	A_u	1001	965	0.00
10	A_u	217	209	0.00
11	B_1g	3039	2930	0.00
12	B_1g	1471	1418	0.00
13	B_1g	1282	1236	0.00
14	B_1g	1147	1106	0.00
15	B_1g	800	772	0.00
16	B_1u	3096	2985	116.38
17	B_1u	1087	1049	3.19
18	B_1u	823	794	0.01
19	B_1u	87	84	16.93
20	B_2g	3097	2986	0.00
21	B_2g	1049	1011	0.00
22	B_2g	755	728	0.00
23	B_2u	3041	2932	115.43
24	B_2u	1474	1421	0.04
25	B_2u	1223	1179	17.96
26	B_2u	913	881	0.64
27	B_2u	404	390	7.08
28	B_3g	3085	2974	0.00
29	B_3g	1166	1124	0.00
30	B_3g	1060	1022	0.00
31	B_3g	412	398	0.00
32	B_3u	3042	2933	190.33
33	B_3u	1489	1436	3.50
34	B_3u	1255	1210	0.93
35	B_3u	1200	1157	0.13
36	B_3u	808	780	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.660	0.000
C2	0.000	-0.660	0.000
C3	1.526	-0.804	0.000
C4	1.526	0.804	0.000
C5	-1.526	0.804	0.000
C6	-1.526	-0.804	0.000
H7	-1.978	-1.256	0.891
H8	-1.978	-1.256	-0.891
H9	-1.978	1.256	0.891
H10	-1.978	1.256	-0.891
H11	1.978	-1.256	0.891
H12	1.978	-1.256	-0.891
H13	1.978	1.256	0.891
H14	1.978	1.256	-0.891

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3205	2.1149	1.5328	1.5328	2.1149	2.8944	2.8944	2.2498	2.2498	2.8944	2.8944	2.2498	2.2498
C2	1.3205		1.5328	2.1149	2.1149	1.5328	2.2498	2.2498	2.8944	2.8944	2.2498	2.2498	2.8944	2.8944
C3	2.1149	1.5328		1.6079	3.4497	3.0521	3.6439	3.6439	4.1612	4.1612	1.0963	1.0963	2.2890	2.2890
C4	1.5328	2.1149	1.6079		3.0521	3.4497	4.1612	4.1612	3.6439	3.6439	2.2890	2.2890	1.0963	1.0963
C5	1.5328	2.1149	3.4497	3.0521		1.6079	2.2890	2.2890	1.0963	1.0963	4.1612	4.1612	3.6439	3.6439
C6	2.1149	1.5328	3.0521	3.4497	1.6079		1.0963	1.0963	2.2890	2.2890	3.6439	3.6439	4.1612	4.1612
H7	2.8944	2.2498	3.6439	4.1612	2.2890	1.0963		1.7814	2.5113	3.0789	3.9565	4.3391	4.6862	5.0134
H8	2.8944	2.2498	3.6439	4.1612	2.2890	1.0963	1.7814		3.0789	2.5113	4.3391	3.9565	5.0134	4.6862
H9	2.2498	2.8944	4.1612	3.6439	1.0963	2.2890	2.5113	3.0789		1.7814	4.6862	5.0134	3.9565	4.3391
H10	2.2498	2.8944	4.1612	3.6439	1.0963	2.2890	3.0789	2.5113	1.7814		5.0134	4.6862	4.3391	3.9565
H11	2.8944	2.2498	1.0963	2.2890	4.1612	3.6439	3.9565	4.3391	4.6862	5.0134		1.7814	2.5113	3.0789
H12	2.8944	2.2498	1.0963	2.2890	4.1612	3.6439	4.3391	3.9565	5.0134	4.6862	1.7814		3.0789	2.5113
H13	2.2498	2.8944	2.2890	1.0963	3.6439	4.1612	4.6862	5.0134	3.9565	4.3391	2.5113	3.0789		1.7814
H14	2.2498	2.8944	2.2890	1.0963	3.6439	4.1612	5.0134	4.6862	4.3391	3.9565	3.0789	2.5113	1.7814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.380	C1	C2	C6	95.380
C1	C4	C3	84.620	C1	C4	H13	116.698
C1	C4	H14	116.698	C1	C5	C6	84.620
C1	C5	H9	116.698	C1	C5	H10	116.698
C2	C1	C4	95.380	C2	C1	C5	95.380
C2	C3	C4	84.620	C2	C3	H11	116.698
C2	C3	H12	116.698	C2	C6	C5	84.620
C2	C6	H7	116.698	C2	C6	H8	116.698
C3	C2	C6	169.241	C3	C4	H13	114.331
C3	C4	H14	114.331	C4	C1	C5	169.241
C4	C3	H11	114.331	C4	C3	H12	114.331
C5	C6	H7	114.331	C5	C6	H8	114.331
C6	C5	H9	114.331	C6	C5	H10	114.331
H7	C6	H8	108.676	H9	C5	H10	108.676
H11	C3	H12	108.676	H13	C4	H14	108.676

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

using model chemistry: B3LYP/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	ESP
1	C	0.545	-0.134
2	C	0.545	0.064
3	C	-0.563	0.064
4	C	-0.563	-0.135
5	C	-0.563	0.064
6	C	-0.563	0.064
7	H	0.145	-0.139
8	H	0.145	0.066
9	H	0.145	0.066
10	H	0.145	0.014
11	H	0.145	0.014
12	H	0.145	-0.138
13	H	0.145	0.066
14	H	0.145	0.066

<r²>	150.001
(<r²>)^1/2	12.247

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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