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	hartrees
Energy at 0K	-230.952690
Energy at 298.15K	-230.960888
HF Energy	-230.410787
Nuclear repulsion energy	215.474187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3119	2977	0.00
2	A_g	1672	1596	0.00
3	A_g	1561	1490	0.00
4	A_g	1221	1166	0.00
5	A_g	818	781	0.00
6	A_g	605	578	0.00
7	A_u	3172	3027	0.00
8	A_u	1166	1113	0.00
9	A_u	1006	960	0.00
10	A_u	206	197	0.00
11	B_1g	3110	2969	0.00
12	B_1g	1550	1479	0.00
13	B_1g	1245	1188	0.00
14	B_1g	1078	1029	0.00
15	B_1g	808	772	0.00
16	B_1u	3188	3043	68.64
17	B_1u	1125	1074	0.55
18	B_1u	836	798	0.53
19	B_1u	130	124	17.78
20	B_2g	3188	3043	0.00
21	B_2g	1084	1034	0.00
22	B_2g	770	735	0.00
23	B_2u	3112	2970	50.84
24	B_2u	1552	1481	0.02
25	B_2u	1242	1185	18.35
26	B_2u	917	876	0.01
27	B_2u	331	316	7.81
28	B_3g	3173	3029	0.00
29	B_3g	1191	1137	0.00
30	B_3g	1036	989	0.00
31	B_3g	345	329	0.00
32	B_3u	3117	2975	79.47
33	B_3u	1563	1492	2.75
34	B_3u	1221	1166	1.50
35	B_3u	1176	1123	0.03
36	B_3u	729	696	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.671	0.000
C2	0.000	-0.671	0.000
C3	1.562	-0.827	0.000
C4	1.562	0.827	0.000
C5	-1.562	0.827	0.000
C6	-1.562	-0.827	0.000
H7	-2.002	-1.263	0.901
H8	-2.002	-1.263	-0.901
H9	-2.002	1.263	0.901
H10	-2.002	1.263	-0.901
H11	2.002	-1.263	0.901
H12	2.002	-1.263	-0.901
H13	2.002	1.263	0.901
H14	2.002	1.263	-0.901

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3411	2.1637	1.5696	1.5696	2.1637	2.9251	2.9251	2.2735	2.2735	2.9251	2.9251	2.2735	2.2735
C2	1.3411		1.5696	2.1637	2.1637	1.5696	2.2735	2.2735	2.9251	2.9251	2.2735	2.2735	2.9251	2.9251
C3	2.1637	1.5696		1.6538	3.5344	3.1236	3.7013	3.7013	4.2281	4.2281	1.0933	1.0933	2.3179	2.3179
C4	1.5696	2.1637	1.6538		3.1236	3.5344	4.2281	4.2281	3.7013	3.7013	2.3179	2.3179	1.0933	1.0933
C5	1.5696	2.1637	3.5344	3.1236		1.6538	2.3179	2.3179	1.0933	1.0933	4.2281	4.2281	3.7013	3.7013
C6	2.1637	1.5696	3.1236	3.5344	1.6538		1.0933	1.0933	2.3179	2.3179	3.7013	3.7013	4.2281	4.2281
H7	2.9251	2.2735	3.7013	4.2281	2.3179	1.0933		1.8021	2.5259	3.1028	4.0031	4.3900	4.7334	5.0648
H8	2.9251	2.2735	3.7013	4.2281	2.3179	1.0933	1.8021		3.1028	2.5259	4.3900	4.0031	5.0648	4.7334
H9	2.2735	2.9251	4.2281	3.7013	1.0933	2.3179	2.5259	3.1028		1.8021	4.7334	5.0648	4.0031	4.3900
H10	2.2735	2.9251	4.2281	3.7013	1.0933	2.3179	3.1028	2.5259	1.8021		5.0648	4.7334	4.3900	4.0031
H11	2.9251	2.2735	1.0933	2.3179	4.2281	3.7013	4.0031	4.3900	4.7334	5.0648		1.8021	2.5259	3.1028
H12	2.9251	2.2735	1.0933	2.3179	4.2281	3.7013	4.3900	4.0031	5.0648	4.7334	1.8021		3.1028	2.5259
H13	2.2735	2.9251	2.3179	1.0933	3.7013	4.2281	4.7334	5.0648	4.0031	4.3900	2.5259	3.1028		1.8021
H14	2.2735	2.9251	2.3179	1.0933	3.7013	4.2281	5.0648	4.7334	4.3900	4.0031	3.1028	2.5259	1.8021

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.717	C1	C2	C6	95.717
C1	C4	C3	84.283	C1	C4	H13	116.100
C1	C4	H14	116.100	C1	C5	C6	84.283
C1	C5	H9	116.100	C1	C5	H10	116.100
C2	C1	C4	95.717	C2	C1	C5	95.717
C2	C3	C4	84.283	C2	C3	H11	116.100
C2	C3	H12	116.100	C2	C6	C5	84.283
C2	C6	H7	116.100	C2	C6	H8	116.100
C3	C2	C6	168.565	C3	C4	H13	113.503
C3	C4	H14	113.503	C4	C1	C5	168.565
C4	C3	H11	113.503	C4	C3	H12	113.503
C5	C6	H7	113.503	C5	C6	H8	113.503
C6	C5	H9	113.503	C6	C5	H10	113.503
H7	C6	H8	111.001	H9	C5	H10	111.001
H11	C3	H12	111.001	H13	C4	H14	111.001

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

using model chemistry: MP2/3-21G

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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Number	Element	Mulliken	ESP
1	C	-0.368	-0.162
2	H	0.190	0.095
3	H	0.193	0.073
4	C	-0.367	-0.222
5	H	0.192	0.085
6	H	0.193	0.114
7	C	-0.364	-0.337
8	H	0.175	0.136
9	H	0.180	0.127
10	C	-0.022	0.072
11	C	-0.067	-0.026
12	C	-0.316	-0.193
13	H	0.194	0.119
14	H	0.188	0.119

	x	y	z	Total
	0.692	-0.242	0.365	0.819
CHELPG
AIM
ESP	0.694	-0.223	0.385	0.824

<r²>	169.206
(<r²>)^1/2	13.008

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

using model chemistry: MP2/3-21G

States and conformations

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