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	hartrees
Energy at 0K	-231.858039
Energy at 298.15K	-231.867901
HF Energy	-231.858039
Nuclear repulsion energy	232.538953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3383	3067	10.74
2	A₁	3257	2952	15.04
3	A₁	3248	2944	55.25
4	A₁	3190	2891	55.79
5	A₁	1760	1595	5.46
6	A₁	1646	1492	0.00
7	A₁	1399	1268	1.26
8	A₁	1230	1115	1.36
9	A₁	1158	1050	0.03
10	A₁	1066	966	0.17
11	A₁	1012	917	0.43
12	A₁	915	829	2.55
13	A₁	575	521	0.31
14	A₂	1347	1221	0.00
15	A₂	1225	1110	0.00
16	A₂	1156	1047	0.00
17	A₂	1053	954	0.00
18	A₂	902	817	0.00
19	A₂	577	523	0.00
20	B₁	3240	2937	46.43
21	B₁	3177	2880	68.52
22	B₁	1610	1459	1.26
23	B₁	1354	1227	0.57
24	B₁	1092	990	3.66
25	B₁	887	804	11.01
26	B₁	775	703	53.40
27	B₁	492	446	10.50
28	B₂	3356	3042	7.18
29	B₂	3252	2948	113.54
30	B₂	1457	1321	18.53
31	B₂	1374	1246	0.56
32	B₂	1356	1229	9.92
33	B₂	1200	1088	5.24
34	B₂	977	885	0.40
35	B₂	901	817	8.37
36	B₂	786	712	0.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.657	1.213
C2	0.000	-0.657	1.213
C3	0.000	-1.011	-0.275
C4	0.000	1.011	-0.275
C5	1.054	0.000	-0.811
C6	-1.054	0.000	-0.811
H7	0.000	1.340	2.035
H8	0.000	-1.340	2.035
H9	0.000	-2.051	-0.558
H10	0.000	2.051	-0.558
H11	2.028	0.000	-0.345
H12	-2.028	0.000	-0.345
H13	-1.144	0.000	-1.891
H14	1.144	0.000	-1.891

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3144	2.2350	1.5292	2.3748	2.3748	1.0691	2.1600	3.2355	2.2532	2.6403	2.6403	3.3720	3.3720
C2	1.3144		1.5292	2.2350	2.3748	2.3748	2.1600	1.0691	2.2532	3.2355	2.6403	2.6403	3.3720	3.3720
C3	2.2350	1.5292		2.0212	1.5558	1.5558	3.2960	2.3338	1.0780	3.0745	2.2673	2.2673	2.2224	2.2224
C4	1.5292	2.2350	2.0212		1.5558	1.5558	2.3338	3.2960	3.0745	1.0780	2.2673	2.2673	2.2224	2.2224
C5	2.3748	2.3748	1.5558	1.5558		2.1088	3.3181	3.3181	2.3199	2.3199	1.0800	3.1179	2.4488	1.0831
C6	2.3748	2.3748	1.5558	1.5558	2.1088		3.3181	3.3181	2.3199	2.3199	3.1179	1.0800	1.0831	2.4488
H7	1.0691	2.1600	3.2960	2.3338	3.3181	3.3181		2.6800	4.2687	2.6888	3.4020	3.4020	4.3031	4.3031
H8	2.1600	1.0691	2.3338	3.2960	3.3181	3.3181	2.6800		2.6888	4.2687	3.4020	3.4020	4.3031	4.3031
H9	3.2355	2.2532	1.0780	3.0745	2.3199	2.3199	4.2687	2.6888		4.1018	2.8924	2.8924	2.7001	2.7001
H10	2.2532	3.2355	3.0745	1.0780	2.3199	2.3199	2.6888	4.2687	4.1018		2.8924	2.8924	2.7001	2.7001
H11	2.6403	2.6403	2.2673	2.2673	1.0800	3.1179	3.4020	3.4020	2.8924	2.8924		4.0568	3.5288	1.7814
H12	2.6403	2.6403	2.2673	2.2673	3.1179	1.0800	3.4020	3.4020	2.8924	2.8924	4.0568		1.7814	3.5288
H13	3.3720	3.3720	2.2224	2.2224	2.4488	1.0831	4.3031	4.3031	2.7001	2.7001	3.5288	1.7814		2.2873
H14	3.3720	3.3720	2.2224	2.2224	1.0831	2.4488	4.3031	4.3031	2.7001	2.7001	1.7814	3.5288	2.2873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.362	C1	C2	H8	129.696
C1	C4	C5	100.667	C1	C4	C6	100.667
C1	C4	H10	118.562	C2	C1	C4	103.362
C2	C1	H7	129.696	C2	C3	C5	100.667
C2	C3	C6	100.667	C2	C3	H9	118.562
C3	C2	H8	126.942	C3	C5	C4	81.019
C3	C5	H11	117.539	C3	C5	H14	113.529
C3	C6	C4	81.019	C3	C6	H12	117.539
C3	C6	H13	113.529	C4	C1	H7	126.942
C4	C5	H11	117.539	C4	C5	H14	113.529
C4	C6	H12	117.539	C4	C6	H13	113.529
C5	C3	C6	85.336	C5	C3	H9	122.446
C5	C4	C6	85.336	C5	C4	H10	122.446
C6	C3	H9	122.446	C6	C4	H10	122.446
H11	C5	H14	110.873	H12	C6	H13	110.873

All results from a given calculation for C₆H₈ (Bicyclo[2.1.1]hex-2-ene)

using model chemistry: HF/Def2TZVPP

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
1	C	-0.221
2	C	-0.221
3	C	0.068
4	C	0.068
5	C	-0.134
6	C	-0.134
7	H	0.101
8	H	0.101
9	H	0.096
10	H	0.096
11	H	0.045
12	H	0.045
13	H	0.046
14	H	0.046

<r²>	119.499
(<r²>)^1/2	10.932

All results from a given calculation for C6H8 (Bicyclo[2.1.1]hex-2-ene)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₈ (Bicyclo[2.1.1]hex-2-ene)