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	hartrees
Energy at 0K	-231.759232
Energy at 298.15K	-231.768032
Nuclear repulsion energy	220.991143

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3206	2899	0.00
2	A_g	1919	1736	0.00
3	A_g	1630	1474	0.00
4	A_g	1341	1212	0.00
5	A_g	941	851	0.00
6	A_g	718	649	0.00
7	A_u	3230	2921	0.00
8	A_u	1266	1145	0.00
9	A_u	1098	993	0.00
10	A_u	238	215	0.00
11	B_1g	3190	2885	0.00
12	B_1g	1607	1454	0.00
13	B_1g	1418	1283	0.00
14	B_1g	1254	1134	0.00
15	B_1g	868	785	0.00
16	B_1u	3248	2938	205.05
17	B_1u	1200	1086	4.58
18	B_1u	889	804	0.15
19	B_1u	136	123	16.96
20	B_2g	3249	2938	0.00
21	B_2g	1149	1039	0.00
22	B_2g	821	742	0.00
23	B_2u	3193	2887	155.22
24	B_2u	1610	1456	0.25
25	B_2u	1350	1221	18.76
26	B_2u	1008	912	1.42
27	B_2u	436	394	7.38
28	B_3g	3231	2922	0.00
29	B_3g	1290	1166	0.00
30	B_3g	1171	1059	0.00
31	B_3g	446	403	0.00
32	B_3u	3199	2893	220.72
33	B_3u	1629	1473	6.78
34	B_3u	1358	1228	7.15
35	B_3u	1325	1198	2.60
36	B_3u	884	799	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.649	0.000
C2	0.000	-0.649	0.000
C3	1.521	-0.798	0.000
C4	1.521	0.798	0.000
C5	-1.521	0.798	0.000
C6	-1.521	-0.798	0.000
H7	-1.964	-1.248	0.881
H8	-1.964	-1.248	-0.881
H9	-1.964	1.248	0.881
H10	-1.964	1.248	-0.881
H11	1.964	-1.248	0.881
H12	1.964	-1.248	-0.881
H13	1.964	1.248	0.881
H14	1.964	1.248	-0.881

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2974	2.0987	1.5279	1.5279	2.0987	2.8694	2.8694	2.2349	2.2349	2.8694	2.8694	2.2349	2.2349
C2	1.2974		1.5279	2.0987	2.0987	1.5279	2.2349	2.2349	2.8694	2.8694	2.2349	2.2349	2.8694	2.8694
C3	2.0987	1.5279		1.5955	3.4343	3.0412	3.6228	3.6228	4.1361	4.1361	1.0848	1.0848	2.2714	2.2714
C4	1.5279	2.0987	1.5955		3.0412	3.4343	4.1361	4.1361	3.6228	3.6228	2.2714	2.2714	1.0848	1.0848
C5	1.5279	2.0987	3.4343	3.0412		1.5955	2.2714	2.2714	1.0848	1.0848	4.1361	4.1361	3.6228	3.6228
C6	2.0987	1.5279	3.0412	3.4343	1.5955		1.0848	1.0848	2.2714	2.2714	3.6228	3.6228	4.1361	4.1361
H7	2.8694	2.2349	3.6228	4.1361	2.2714	1.0848		1.7628	2.4962	3.0559	3.9287	4.3061	4.6547	4.9773
H8	2.8694	2.2349	3.6228	4.1361	2.2714	1.0848	1.7628		3.0559	2.4962	4.3061	3.9287	4.9773	4.6547
H9	2.2349	2.8694	4.1361	3.6228	1.0848	2.2714	2.4962	3.0559		1.7628	4.6547	4.9773	3.9287	4.3061
H10	2.2349	2.8694	4.1361	3.6228	1.0848	2.2714	3.0559	2.4962	1.7628		4.9773	4.6547	4.3061	3.9287
H11	2.8694	2.2349	1.0848	2.2714	4.1361	3.6228	3.9287	4.3061	4.6547	4.9773		1.7628	2.4962	3.0559
H12	2.8694	2.2349	1.0848	2.2714	4.1361	3.6228	4.3061	3.9287	4.9773	4.6547	1.7628		3.0559	2.4962
H13	2.2349	2.8694	2.2714	1.0848	3.6228	4.1361	4.6547	4.9773	3.9287	4.3061	2.4962	3.0559		1.7628
H14	2.2349	2.8694	2.2714	1.0848	3.6228	4.1361	4.9773	4.6547	4.3061	3.9287	3.0559	2.4962	1.7628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.597	C1	C2	C6	95.597
C1	C4	C3	84.403	C1	C4	H13	116.593
C1	C4	H14	116.593	C1	C5	C6	84.403
C1	C5	H9	116.593	C1	C5	H10	116.593
C2	C1	C4	95.597	C2	C1	C5	95.597
C2	C3	C4	84.403	C2	C3	H11	116.593
C2	C3	H12	116.593	C2	C6	C5	84.403
C2	C6	H7	116.593	C2	C6	H8	116.593
C3	C2	C6	168.806	C3	C4	H13	114.531
C3	C4	H14	114.531	C4	C1	C5	168.806
C4	C3	H11	114.531	C4	C3	H12	114.531
C5	C6	H7	114.531	C5	C6	H8	114.531
C6	C5	H9	114.531	C6	C5	H10	114.531
H7	C6	H8	108.693	H9	C5	H10	108.693
H11	C3	H12	108.693	H13	C4	H14	108.693

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

using model chemistry: HF/6-311G*

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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Number	Element	Mulliken	CHELPG	ESP
1	C	0.104	-0.029	-0.141
2	C	0.104	0.027	0.069
3	C	-0.494	0.027	0.069
4	C	-0.494	-0.029	-0.141
5	C	-0.494	0.027	0.069
6	C	-0.494	0.027	0.069
7	H	0.221	-0.030	-0.150
8	H	0.221	0.027	0.073
9	H	0.221	0.027	0.073
10	H	0.221	-0.048	0.006
11	H	0.221	-0.048	0.006
12	H	0.221	-0.029	-0.150
13	H	0.221	0.026	0.073
14	H	0.221	0.026	0.073

<r²>	148.332
(<r²>)^1/2	12.179

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

using model chemistry: HF/6-311G*

States and conformations

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