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	hartrees
Energy at 0K	-233.235950
Energy at 298.15K	-233.244323
Nuclear repulsion energy	220.197628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3066	2934	0.00
2	A_g	1782	1705	0.00
3	A_g	1509	1444	0.00
4	A_g	1222	1169	0.00
5	A_g	893	855	0.00
6	A_g	690	660	0.00
7	A_u	3104	2969	0.00
8	A_u	1157	1107	0.00
9	A_u	1010	967	0.00
10	A_u	215	206	0.00
11	B_1g	3056	2924	0.00
12	B_1g	1489	1425	0.00
13	B_1g	1315	1258	0.00
14	B_1g	1164	1113	0.00
15	B_1g	803	769	0.00
16	B_1u	3118	2983	114.23
17	B_1u	1101	1053	1.07
18	B_1u	831	795	0.07
19	B_1u	96	92	13.78
20	B_2g	3119	2984	0.00
21	B_2g	1062	1016	0.00
22	B_2g	759	726	0.00
23	B_2u	3059	2926	100.92
24	B_2u	1492	1428	0.02
25	B_2u	1232	1179	21.01
26	B_2u	919	879	1.00
27	B_2u	416	398	6.07
28	B_3g	3106	2971	0.00
29	B_3g	1179	1128	0.00
30	B_3g	1067	1021	0.00
31	B_3g	402	385	0.00
32	B_3u	3060	2928	163.42
33	B_3u	1509	1444	4.93
34	B_3u	1291	1236	0.78
35	B_3u	1215	1163	0.02
36	B_3u	839	802	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.659	0.000
C2	0.000	-0.659	0.000
C3	1.519	-0.799	0.000
C4	1.519	0.799	0.000
C5	-1.519	0.799	0.000
C6	-1.519	-0.799	0.000
H7	-1.973	-1.252	0.891
H8	-1.973	-1.252	-0.891
H9	-1.973	1.252	0.891
H10	-1.973	1.252	-0.891
H11	1.973	-1.252	0.891
H12	1.973	-1.252	-0.891
H13	1.973	1.252	0.891
H14	1.973	1.252	-0.891

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3188	2.1060	1.5254	1.5254	2.1060	2.8874	2.8874	2.2441	2.2441	2.8874	2.8874	2.2441	2.2441
C2	1.3188		1.5254	2.1060	2.1060	1.5254	2.2441	2.2441	2.8874	2.8874	2.2441	2.2441	2.8874	2.8874
C3	2.1060	1.5254		1.5990	3.4330	3.0378	3.6318	3.6318	4.1464	4.1464	1.0971	1.0971	2.2817	2.2817
C4	1.5254	2.1060	1.5990		3.0378	3.4330	4.1464	4.1464	3.6318	3.6318	2.2817	2.2817	1.0971	1.0971
C5	1.5254	2.1060	3.4330	3.0378		1.5990	2.2817	2.2817	1.0971	1.0971	4.1464	4.1464	3.6318	3.6318
C6	2.1060	1.5254	3.0378	3.4330	1.5990		1.0971	1.0971	2.2817	2.2817	3.6318	3.6318	4.1464	4.1464
H7	2.8874	2.2441	3.6318	4.1464	2.2817	1.0971		1.7813	2.5031	3.0722	3.9457	4.3291	4.6727	5.0007
H8	2.8874	2.2441	3.6318	4.1464	2.2817	1.0971	1.7813		3.0722	2.5031	4.3291	3.9457	5.0007	4.6727
H9	2.2441	2.8874	4.1464	3.6318	1.0971	2.2817	2.5031	3.0722		1.7813	4.6727	5.0007	3.9457	4.3291
H10	2.2441	2.8874	4.1464	3.6318	1.0971	2.2817	3.0722	2.5031	1.7813		5.0007	4.6727	4.3291	3.9457
H11	2.8874	2.2441	1.0971	2.2817	4.1464	3.6318	3.9457	4.3291	4.6727	5.0007		1.7813	2.5031	3.0722
H12	2.8874	2.2441	1.0971	2.2817	4.1464	3.6318	4.3291	3.9457	5.0007	4.6727	1.7813		3.0722	2.5031
H13	2.2441	2.8874	2.2817	1.0971	3.6318	4.1464	4.6727	5.0007	3.9457	4.3291	2.5031	3.0722		1.7813
H14	2.2441	2.8874	2.2817	1.0971	3.6318	4.1464	5.0007	4.6727	4.3291	3.9457	3.0722	2.5031	1.7813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.270	C1	C2	C6	95.270
C1	C4	C3	84.730	C1	C4	H13	116.733
C1	C4	H14	116.733	C1	C5	C6	84.730
C1	C5	H9	116.733	C1	C5	H10	116.733
C2	C1	C4	95.270	C2	C1	C5	95.270
C2	C3	C4	84.730	C2	C3	H11	116.733
C2	C3	H12	116.733	C2	C6	C5	84.730
C2	C6	H7	116.733	C2	C6	H8	116.733
C3	C2	C6	169.461	C3	C4	H13	114.335
C3	C4	H14	114.335	C4	C1	C5	169.461
C4	C3	H11	114.335	C4	C3	H12	114.335
C5	C6	H7	114.335	C5	C6	H8	114.335
C6	C5	H9	114.335	C6	C5	H10	114.335
H7	C6	H8	108.544	H9	C5	H10	108.544
H11	C3	H12	108.544	H13	C4	H14	108.544

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

using model chemistry: B3PW91/6-31G*

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	0.099	-0.188
2	C	0.099	0.086
3	C	-0.391	0.086
4	C	-0.391	-0.188
5	C	-0.391	0.086
6	C	-0.391	0.086
7	H	0.171	-0.192
8	H	0.171	0.088
9	H	0.171	0.088
10	H	0.171	0.032
11	H	0.171	0.032
12	H	0.171	-0.192
13	H	0.171	0.088
14	H	0.171	0.088

<r²>	148.271
(<r²>)^1/2	12.177

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

using model chemistry: B3PW91/6-31G*

States and conformations

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