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	hartrees
Energy at 0K	-233.380126
Energy at 298.15K	-233.389247
HF Energy	-233.380126
Nuclear repulsion energy	226.450140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3230	3090	9.95
2	A	3228	3087	31.74
3	A	3205	3065	11.41
4	A	3203	3063	12.35
5	A	3190	3051	10.60
6	A	3133	2997	20.10
7	A	3075	2941	23.98
8	A	3040	2908	45.34
9	A	1696	1622	2.91
10	A	1489	1424	4.92
11	A	1479	1415	2.94
12	A	1396	1335	5.10
13	A	1388	1328	1.50
14	A	1333	1275	2.57
15	A	1310	1253	0.04
16	A	1214	1161	3.43
17	A	1193	1141	0.94
18	A	1138	1089	0.67
19	A	1105	1057	0.45
20	A	1095	1047	0.33
21	A	1076	1029	6.01
22	A	1056	1011	10.50
23	A	1028	984	2.98
24	A	1011	967	0.78
25	A	964	923	2.79
26	A	949	908	6.47
27	A	934	893	5.69
28	A	896	857	4.03
29	A	816	781	8.76
30	A	786	752	13.74
31	A	781	747	1.56
32	A	731	699	44.83
33	A	684	655	2.11
34	A	487	466	6.91
35	A	360	344	0.88
36	A	285	273	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.658	-0.758	-0.404
C2	-0.771	-1.155	-0.032
C3	0.703	0.757	-0.427
C4	1.458	-0.015	0.624
C5	-1.470	0.162	0.204
C6	-0.674	1.197	-0.049
H7	1.175	-1.358	-1.142
H8	-1.258	-1.731	-0.828
H9	-0.795	-1.783	0.867
H10	1.249	1.325	-1.172
H11	1.107	0.023	1.652
H12	2.541	-0.060	0.551
H13	-2.499	0.221	0.538
H14	-0.946	2.241	0.035

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5291	1.5159	1.4999	2.3968	2.3916	1.0824	2.1897	2.1853	2.2976	2.2448	2.2243	3.4373	3.4293
C2	1.5291		2.4468	2.5885	1.5098	2.3537	2.2496	1.0962	1.0967	3.3959	2.7839	3.5370	2.2817	3.4014
C3	1.5159	2.4468		1.5069	2.3402	1.4944	2.2818	3.1934	3.2201	1.0841	2.2411	2.2360	3.3878	2.2664
C4	1.4999	2.5885	1.5069		2.9635	2.5430	2.2364	3.5253	2.8738	2.2508	1.0869	1.0858	3.9657	3.3492
C5	2.3968	1.5098	2.3402	2.9635		1.3296	3.3346	2.1670	2.1628	3.2618	2.9586	4.0318	1.0838	2.1506
C6	2.3916	2.3537	1.4944	2.5430	1.3296		3.3375	3.0854	3.1192	2.2304	2.7275	3.5030	2.1514	1.0827
H7	1.0824	2.2496	2.2818	2.2364	3.3346	3.3375		2.4810	2.8453	2.6844	3.1172	2.5336	4.3381	4.3402
H8	2.1897	1.0962	3.1934	3.5253	2.1670	3.0854	2.4810		1.7576	3.9677	3.8491	4.3732	2.6872	4.0770
H9	2.1853	1.0967	3.2201	2.8738	2.1628	3.1192	2.8453	1.7576		4.2418	2.7372	3.7676	2.6515	4.1116
H10	2.2976	3.3959	1.0841	2.2508	3.2618	2.2304	2.6844	3.9677	4.2418		3.1127	2.5605	4.2654	2.6671
H11	2.2448	2.7839	2.2411	1.0869	2.9586	2.7275	3.1172	3.8491	2.7372	3.1127		1.8094	3.7794	3.4271
H12	2.2243	3.5370	2.2360	1.0858	4.0318	3.5030	2.5336	4.3732	3.7676	2.5605	1.8094		5.0480	4.2089
H13	3.4373	2.2817	3.3878	3.9657	1.0838	2.1514	4.3381	2.6872	2.6515	4.2654	3.7794	5.0480		2.5974
H14	3.4293	3.4014	2.2664	3.3492	2.1506	1.0827	4.3402	4.0770	4.1116	2.6671	3.4271	4.2089	2.5974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	104.128	C1	C2	H8	111.985
C1	C2	H9	111.597	C1	C3	C4	59.497
C1	C3	C6	105.210	C1	C3	H10	123.323
C1	C4	C3	60.550	C1	C4	H11	119.544
C1	C4	H12	117.789	C2	C1	C3	106.938
C2	C1	C4	117.418	C2	C1	H7	117.942
C2	C5	C6	111.825	C2	C5	H13	122.370
C3	C1	C4	59.952	C3	C1	H7	121.955
C3	C4	H11	118.647	C3	C4	H12	118.268
C3	C6	C5	111.795	C3	C6	H14	122.344
C4	C1	H7	119.116	C4	C3	C6	115.841
C4	C3	H10	119.727	C5	C2	H8	111.531
C5	C2	H9	111.164	C5	C6	H14	125.823
C6	C3	H10	118.909	C6	C5	H13	125.805
H8	C2	H9	106.547	H11	C4	H12	112.768

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

using model chemistry: wB97X-D/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
1	C	-0.214
2	C	-0.159
3	C	-0.197
4	C	-0.200
5	C	-0.175
6	C	-0.058
7	H	0.131
8	H	0.131
9	H	0.134
10	H	0.128
11	H	0.134
12	H	0.131
13	H	0.108
14	H	0.106

	x	y	z	Total
	0.140	-0.198	-0.109	0.266
CHELPG
AIM
ESP

	x	y	z
x	9.865	0.573	-0.246
y	0.573	9.382	-0.124
z	-0.246	-0.124	7.141

<r²>	130.485
(<r²>)^1/2	11.423

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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