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	hartrees
Energy at 0K	-231.010884
Energy at 298.15K	-231.019136
HF Energy	-230.409990
Nuclear repulsion energy	214.902100

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3071	2976	0.00
2	A_g	1709	1656	0.00
3	A_g	1543	1496	0.00
4	A_g	1211	1174	0.00
5	A_g	808	783	0.00
6	A_g	597	579	0.00
7	A_u	3115	3019	0.00
8	A_u	1159	1124	0.00
9	A_u	994	963	0.00
10	A_u	211	205	0.00
11	B_1g	3060	2966	0.00
12	B_1g	1529	1482	0.00
13	B_1g	1239	1201	0.00
14	B_1g	1076	1043	0.00
15	B_1g	805	781	0.00
16	B_1u	3132	3035	74.78
17	B_1u	1116	1081	0.64
18	B_1u	820	795	0.43
19	B_1u	151	147	16.32
20	B_2g	3132	3035	0.00
21	B_2g	1073	1040	0.00
22	B_2g	758	735	0.00
23	B_2u	3061	2967	56.45
24	B_2u	1530	1483	0.00
25	B_2u	1233	1195	18.78
26	B_2u	928	899	0.00
27	B_2u	345	334	7.04
28	B_3g	3117	3021	0.00
29	B_3g	1184	1147	0.00
30	B_3g	1039	1007	0.00
31	B_3g	371	360	0.00
32	B_3u	3068	2973	82.46
33	B_3u	1542	1494	2.34
34	B_3u	1208	1170	1.77
35	B_3u	1164	1129	0.72
36	B_3u	724	702	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.668	0.000
C2	0.000	-0.668	0.000
C3	1.568	-0.829	0.000
C4	1.568	0.829	0.000
C5	-1.568	0.829	0.000
C6	-1.568	-0.829	0.000
H7	-2.006	-1.268	0.904
H8	-2.006	-1.268	-0.904
H9	-2.006	1.268	0.904
H10	-2.006	1.268	-0.904
H11	2.006	-1.268	0.904
H12	2.006	-1.268	-0.904
H13	2.006	1.268	0.904
H14	2.006	1.268	-0.904

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3361	2.1678	1.5761	1.5761	2.1678	2.9311	2.9311	2.2811	2.2811	2.9311	2.9311	2.2811	2.2811
C2	1.3361		1.5761	2.1678	2.1678	1.5761	2.2811	2.2811	2.9311	2.9311	2.2811	2.2811	2.9311	2.9311
C3	2.1678	1.5761		1.6579	3.5471	3.1358	3.7130	3.7130	4.2415	4.2415	1.0966	1.0966	2.3252	2.3252
C4	1.5761	2.1678	1.6579		3.1358	3.5471	4.2415	4.2415	3.7130	3.7130	2.3252	2.3252	1.0966	1.0966
C5	1.5761	2.1678	3.5471	3.1358		1.6579	2.3252	2.3252	1.0966	1.0966	4.2415	4.2415	3.7130	3.7130
C6	2.1678	1.5761	3.1358	3.5471	1.6579		1.0966	1.0966	2.3252	2.3252	3.7130	3.7130	4.2415	4.2415
H7	2.9311	2.2811	3.7130	4.2415	2.3252	1.0966		1.8085	2.5357	3.1145	4.0129	4.4016	4.7469	5.0797
H8	2.9311	2.2811	3.7130	4.2415	2.3252	1.0966	1.8085		3.1145	2.5357	4.4016	4.0129	5.0797	4.7469
H9	2.2811	2.9311	4.2415	3.7130	1.0966	2.3252	2.5357	3.1145		1.8085	4.7469	5.0797	4.0129	4.4016
H10	2.2811	2.9311	4.2415	3.7130	1.0966	2.3252	3.1145	2.5357	1.8085		5.0797	4.7469	4.4016	4.0129
H11	2.9311	2.2811	1.0966	2.3252	4.2415	3.7130	4.0129	4.4016	4.7469	5.0797		1.8085	2.5357	3.1145
H12	2.9311	2.2811	1.0966	2.3252	4.2415	3.7130	4.4016	4.0129	5.0797	4.7469	1.8085		3.1145	2.5357
H13	2.2811	2.9311	2.3252	1.0966	3.7130	4.2415	4.7469	5.0797	4.0129	4.4016	2.5357	3.1145		1.8085
H14	2.2811	2.9311	2.3252	1.0966	3.7130	4.2415	5.0797	4.7469	4.4016	4.0129	3.1145	2.5357	1.8085

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.859	C1	C2	C6	95.859
C1	C4	C3	84.141	C1	C4	H13	116.019
C1	C4	H14	116.019	C1	C5	C6	84.141
C1	C5	H9	116.019	C1	C5	H10	116.019
C2	C1	C4	95.859	C2	C1	C5	95.859
C2	C3	C4	84.141	C2	C3	H11	116.019
C2	C3	H12	116.019	C2	C6	C5	84.141
C2	C6	H7	116.019	C2	C6	H8	116.019
C3	C2	C6	168.281	C3	C4	H13	113.591
C3	C4	H14	113.591	C4	C1	C5	168.281
C4	C3	H11	113.591	C4	C3	H12	113.591
C5	C6	H7	113.591	C5	C6	H8	113.591
C6	C5	H9	113.591	C6	C5	H10	113.591
H7	C6	H8	111.090	H9	C5	H10	111.090
H11	C3	H12	111.090	H13	C4	H14	111.090

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

using model chemistry: QCISD/3-21G

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

using model chemistry: QCISD/3-21G

States and conformations

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