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	hartrees
Energy at 0K	-233.337985
Energy at 298.15K	-233.347072
Nuclear repulsion energy	227.167185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3223	3094	13.63
2	A	3218	3090	27.72
3	A	3195	3067	14.44
4	A	3193	3066	11.66
5	A	3181	3054	9.55
6	A	3129	3004	20.34
7	A	3060	2938	23.99
8	A	3029	2908	45.40
9	A	1683	1616	3.10
10	A	1478	1419	4.79
11	A	1467	1409	2.67
12	A	1389	1334	3.38
13	A	1383	1328	2.59
14	A	1324	1271	2.35
15	A	1296	1244	0.04
16	A	1207	1159	2.78
17	A	1188	1140	1.65
18	A	1130	1085	0.75
19	A	1096	1052	0.59
20	A	1087	1043	0.28
21	A	1067	1024	5.49
22	A	1045	1003	9.86
23	A	1031	989	3.10
24	A	1008	968	1.55
25	A	961	923	1.88
26	A	952	914	7.02
27	A	933	896	5.54
28	A	893	858	4.68
29	A	817	784	7.67
30	A	795	763	13.03
31	A	779	748	1.09
32	A	734	705	42.35
33	A	674	647	1.88
34	A	482	462	6.12
35	A	348	334	0.80
36	A	282	271	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.640	-0.772	-0.384
C2	-0.791	-1.145	-0.039
C3	0.716	0.739	-0.443
C4	1.438	-0.025	0.638
C5	-1.453	0.184	0.207
C6	-0.639	1.204	-0.060
H7	1.180	-1.374	-1.102
H8	-1.276	-1.679	-0.865
H9	-0.849	-1.805	0.833
H10	1.291	1.264	-1.195
H11	1.046	0.057	1.645
H12	2.516	-0.100	0.568
H13	-2.468	0.276	0.573
H14	-0.900	2.251	0.031

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5184	1.5140	1.4968	2.3751	2.3762	1.0815	2.1730	2.1831	2.2864	2.2300	2.2089	3.4160	3.4181
C2	1.5184		2.4466	2.5850	1.5050	2.3546	2.2512	1.0957	1.0952	3.3880	2.7677	3.5211	2.2814	3.3990
C3	1.5140	2.4466		1.5079	2.3314	1.4834	2.2615	3.1608	3.2482	1.0825	2.2218	2.2285	3.3741	2.2638
C4	1.4968	2.5850	1.5079		2.9300	2.5124	2.2167	3.5152	2.9046	2.2458	1.0838	1.0829	3.9176	3.3191
C5	2.3751	1.5050	2.3314	2.9300		1.3320	3.3276	2.1560	2.1705	3.2654	2.8861	3.9951	1.0828	2.1471
C6	2.3762	2.3546	1.4834	2.5124	1.3320		3.3233	3.0600	3.1458	2.2404	2.6579	3.4713	2.1462	1.0829
H7	1.0815	2.2512	2.2615	2.2167	3.3276	3.3233		2.4863	2.8370	2.6424	3.1006	2.4893	4.3398	4.3308
H8	2.1730	1.0957	3.1608	3.5152	2.1560	3.0600	2.4863		1.7551	3.9193	3.8348	4.3500	2.7029	4.0481
H9	2.1831	1.0952	3.2482	2.9046	2.1705	3.1458	2.8370	1.7551		4.2561	2.7785	3.7816	2.6486	4.1349
H10	2.2864	3.3880	1.0825	2.2458	3.2654	2.2404	2.6424	3.9193	4.2561		3.0958	2.5434	4.2701	2.6983
H11	2.2300	2.7677	2.2218	1.0838	2.8861	2.6579	3.1006	3.8348	2.7785	3.0958		1.8288	3.6804	3.3479
H12	2.2089	3.5211	2.2285	1.0829	3.9951	3.4713	2.4893	4.3500	3.7816	2.5434	1.8288		4.9977	4.1817
H13	3.4160	2.2814	3.3741	3.9176	1.0828	2.1462	4.3398	2.7029	2.6486	4.2701	3.6804	4.9977		2.5794
H14	3.4181	3.3990	2.2638	3.3191	2.1471	1.0829	4.3308	4.0481	4.1349	2.6983	3.3479	4.1817	2.5794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	103.548	C1	C2	H8	111.430
C1	C2	H9	112.280	C1	C3	C4	59.382
C1	C3	C6	104.880	C1	C3	H10	122.561
C1	C4	C3	60.510	C1	C4	H11	118.690
C1	C4	H12	116.891	C2	C1	C3	107.570
C2	C1	C4	118.027	C2	C1	H7	119.007
C2	C5	C6	112.042	C2	C5	H13	122.835
C3	C1	C4	60.109	C3	C1	H7	120.306
C3	C4	H11	117.078	C3	C4	H12	117.726
C3	C6	C5	111.686	C3	C6	H14	123.045
C4	C1	H7	117.673	C4	C3	C6	114.252
C4	C3	H10	119.305	C5	C2	H8	111.014
C5	C2	H9	112.221	C5	C6	H14	125.210
C6	C3	H10	120.852	C6	C5	H13	125.118
H8	C2	H9	106.465	H11	C4	H12	115.137

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

using model chemistry: B1B95/6-311G**

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	-0.225
2	C	-0.164
3	C	-0.211
4	C	-0.201
5	C	-0.178
6	C	-0.033
7	H	0.131
8	H	0.137
9	H	0.140
10	H	0.126
11	H	0.139
12	H	0.134
13	H	0.104
14	H	0.102

	x	y	z	Total
	0.155	-0.200	-0.117	0.278
CHELPG
AIM
ESP

	x	y	z
x	9.949	0.534	-0.267
y	0.534	9.400	-0.113
z	-0.267	-0.113	7.161

<r²>	129.678
(<r²>)^1/2	11.388

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

using model chemistry: B1B95/6-311G**

States and conformations

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