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	hartrees
Energy at 0K	-233.224587
Energy at 298.15K	-233.233757
Nuclear repulsion energy	225.872151

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3264	3113	6.98
2	A	3260	3109	38.71
3	A	3235	3086	16.42
4	A	3232	3082	10.33
5	A	3222	3073	5.97
6	A	3166	3020	17.52
7	A	3086	2943	24.69
8	A	3048	2907	43.43
9	A	1694	1616	2.24
10	A	1523	1453	3.85
11	A	1508	1438	3.84
12	A	1414	1348	3.84
13	A	1401	1336	2.31
14	A	1341	1279	0.77
15	A	1335	1273	2.32
16	A	1231	1174	3.79
17	A	1211	1155	1.77
18	A	1164	1110	0.75
19	A	1136	1084	0.90
20	A	1122	1070	0.80
21	A	1103	1052	12.41
22	A	1085	1034	6.95
23	A	1047	999	2.85
24	A	1027	979	0.28
25	A	980	935	1.66
26	A	967	922	8.84
27	A	952	908	3.11
28	A	910	868	2.06
29	A	836	797	11.61
30	A	797	760	13.86
31	A	790	753	0.40
32	A	754	719	46.30
33	A	697	665	1.87
34	A	497	474	6.86
35	A	357	340	0.95
36	A	287	274	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.641	-0.775	-0.393
C2	-0.793	-1.154	-0.037
C3	0.716	0.750	-0.443
C4	1.452	-0.028	0.637
C5	-1.462	0.182	0.209
C6	-0.645	1.213	-0.055
H7	1.170	-1.378	-1.119
H8	-1.280	-1.694	-0.859
H9	-0.842	-1.810	0.841
H10	1.284	1.284	-1.195
H11	1.070	0.044	1.649
H12	2.532	-0.099	0.568
H13	-2.481	0.265	0.568
H14	-0.907	2.260	0.035

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5254	1.5281	1.5090	2.3877	2.3923	1.0824	2.1799	2.1891	2.3011	2.2421	2.2266	3.4279	3.4345
C2	1.5254		2.4628	2.6006	1.5140	2.3714	2.2534	1.0980	1.0974	3.4049	2.7839	3.5408	2.2860	3.4166
C3	1.5281	2.4628		1.5212	2.3427	1.4890	2.2793	3.1830	3.2599	1.0829	2.2364	2.2451	3.3871	2.2677
C4	1.5090	2.6006	1.5212		2.9528	2.5340	2.2331	3.5327	2.9118	2.2592	1.0848	1.0842	3.9445	3.3419
C5	2.3877	1.5140	2.3427	2.9528		1.3412	3.3360	2.1672	2.1800	3.2741	2.9160	4.0197	1.0833	2.1578
C6	2.3923	2.3714	1.4890	2.5340	1.3412		3.3385	3.0826	3.1592	2.2414	2.6864	3.4936	2.1575	1.0832
H7	1.0824	2.2534	2.2793	2.2331	3.3360	3.3385		2.4843	2.8423	2.6655	3.1144	2.5178	4.3448	4.3462
H8	2.1799	1.0980	3.1830	3.5327	2.1672	3.0826	2.4843		1.7599	3.9436	3.8521	4.3722	2.7051	4.0716
H9	2.1891	1.0974	3.2599	2.9118	2.1800	3.1592	2.8423	1.7599		4.2698	2.7829	3.7930	2.6582	4.1499
H10	2.3011	3.4049	1.0829	2.2592	3.2741	2.2414	2.6655	3.9436	4.2698		3.1099	2.5643	4.2793	2.6953
H11	2.2421	2.7839	2.2364	1.0848	2.9160	2.6864	3.1144	3.8521	2.7829	3.1099		1.8242	3.7184	3.3809
H12	2.2266	3.5408	2.2451	1.0842	4.0197	3.4936	2.5178	4.3722	3.7930	2.5643	1.8242		5.0259	4.2044
H13	3.4279	2.2860	3.3871	3.9445	1.0833	2.1575	4.3448	2.7051	2.6582	4.2793	3.7184	5.0259		2.5963
H14	3.4345	3.4166	2.2677	3.3419	2.1578	1.0832	4.3462	4.0716	4.1499	2.6953	3.3809	4.2044	2.5963

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	103.551	C1	C2	H8	111.353
C1	C2	H9	112.127	C1	C3	C4	59.321
C1	C3	C6	104.912	C1	C3	H10	122.685
C1	C4	C3	60.568	C1	C4	H11	118.721
C1	C4	H12	117.391	C2	C1	C3	107.520
C2	C1	C4	117.971	C2	C1	H7	118.576
C2	C5	C6	112.173	C2	C5	H13	122.448
C3	C1	C4	60.112	C3	C1	H7	120.699
C3	C4	H11	117.239	C3	C4	H12	118.049
C3	C6	C5	111.629	C3	C6	H14	122.903
C4	C1	H7	118.090	C4	C3	C6	114.662
C4	C3	H10	119.404	C5	C2	H8	111.139
C5	C2	H9	112.208	C5	C6	H14	125.421
C6	C3	H10	120.450	C6	C5	H13	125.376
H8	C2	H9	106.574	H11	C4	H12	114.497

All results from a given calculation for C₆H₈ (Bicyclo[3.1.0]hex-2-ene)

using model chemistry: B1B95/6-31G

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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Number	Element	Mulliken
1	C	-0.202
2	C	-0.303
3	C	-0.251
4	C	-0.292
5	C	-0.174
6	C	-0.051
7	H	0.161
8	H	0.164
9	H	0.166
10	H	0.160
11	H	0.166
12	H	0.161
13	H	0.145
14	H	0.150

	x	y	z	Total
	0.131	-0.205	-0.091	0.260
CHELPG
AIM
ESP

	x	y	z
x	9.196	0.588	-0.346
y	0.588	8.671	-0.115
z	-0.346	-0.115	6.325

<r²>	130.713
(<r²>)^1/2	11.433

All results from a given calculation for C6H8 (Bicyclo[3.1.0]hex-2-ene)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for C₆H₈ (Bicyclo[3.1.0]hex-2-ene)