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	hartrees
Energy at 0K	-231.894951
Energy at 298.15K	-231.904408
HF Energy	-231.894951
Nuclear repulsion energy	227.491256

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3349	3036	16.55
2	A	3342	3029	36.74
3	A	3323	3012	14.53
4	A	3316	3005	16.87
5	A	3305	2996	13.84
6	A	3258	2953	26.39
7	A	3179	2882	33.08
8	A	3157	2861	61.00
9	A	1805	1636	4.64
10	A	1614	1463	3.19
11	A	1606	1456	0.91
12	A	1508	1367	6.05
13	A	1496	1356	0.64
14	A	1446	1310	1.55
15	A	1423	1289	0.11
16	A	1307	1184	3.39
17	A	1286	1165	0.91
18	A	1231	1115	0.63
19	A	1210	1097	0.54
20	A	1185	1074	0.70
21	A	1173	1063	6.17
22	A	1153	1045	8.50
23	A	1115	1011	1.20
24	A	1082	981	3.63
25	A	1063	964	2.41
26	A	998	905	12.53
27	A	990	898	0.75
28	A	957	867	5.38
29	A	875	793	8.18
30	A	833	755	3.09
31	A	823	746	13.78
32	A	809	733	47.70
33	A	734	665	1.28
34	A	526	477	5.43
35	A	380	344	0.82
36	A	307	279	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.662	-0.749	-0.403
C2	-0.760	-1.156	-0.025
C3	0.695	0.755	-0.424
C4	1.461	-0.005	0.615
C5	-1.470	0.157	0.197
C6	-0.685	1.183	-0.042
H7	1.176	-1.340	-1.132
H8	-1.235	-1.739	-0.808
H9	-0.779	-1.770	0.870
H10	1.227	1.322	-1.164
H11	1.122	0.029	1.635
H12	2.532	-0.040	0.533
H13	-2.492	0.213	0.516
H14	-0.966	2.214	0.041

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5268	1.5044	1.4926	2.3920	2.3824	1.0711	2.1784	2.1774	2.2773	2.2292	2.2081	3.4226	3.4093
C2	1.5268		2.4355	2.5825	1.5088	2.3407	2.2383	1.0857	1.0860	3.3745	2.7761	3.5211	2.2731	3.3771
C3	1.5044	2.4355		1.4982	2.3301	1.4948	2.2636	3.1775	3.1982	1.0727	2.2252	2.2187	3.3667	2.2592
C4	1.4926	2.5825	1.4982		2.9644	2.5394	2.2178	3.5077	2.8636	2.2316	1.0750	1.0750	3.9599	3.3380
C5	2.3920	1.5088	2.3301	2.9644		1.3137	3.3178	2.1586	2.1549	3.2372	2.9671	4.0204	1.0725	2.1235
C6	2.3824	2.3407	1.4948	2.5394	1.3137		3.3198	3.0708	3.0927	2.2211	2.7228	3.4895	2.1251	1.0715
H7	1.0711	2.2383	2.2636	2.2178	3.3178	3.3198		2.4659	2.8321	2.6629	3.0882	2.5106	4.3111	4.3126
H8	2.1784	1.0857	3.1775	3.5077	2.1586	3.0708	2.4659		1.7398	3.9446	3.8284	4.3453	2.6728	4.0521
H9	2.1774	1.0860	3.1982	2.8636	2.1549	3.0927	2.8321	1.7398		4.2101	2.7275	3.7516	2.6444	4.0739
H10	2.2773	3.3745	1.0727	2.2316	3.2372	2.2211	2.6629	3.9446	4.2101		3.0849	2.5370	4.2284	2.6564
H11	2.2292	2.7761	2.2252	1.0750	2.9671	2.7228	3.0882	3.8284	2.7275	3.0849		1.7906	3.7882	3.4173
H12	2.2081	3.5211	2.2187	1.0750	4.0204	3.4895	2.5106	4.3453	3.7516	2.5370	1.7906		5.0303	4.1902
H13	3.4226	2.2731	3.3667	3.9599	1.0725	2.1251	4.3111	2.6728	2.6444	4.2284	3.7882	5.0303		2.5603
H14	3.4093	3.3771	2.2592	3.3380	2.1235	1.0715	4.3126	4.0521	4.0739	2.6564	3.4173	4.1902	2.5603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	103.993	C1	C2	H8	111.880
C1	C2	H9	111.789	C1	C3	C4	59.615
C1	C3	C6	105.191	C1	C3	H10	123.304
C1	C4	C3	60.398	C1	C4	H11	119.619
C1	C4	H12	117.715	C2	C1	C3	106.926
C2	C1	C4	117.585	C2	C1	H7	117.928
C2	C5	C6	111.874	C2	C5	H13	122.529
C3	C1	C4	59.987	C3	C1	H7	122.117
C3	C4	H11	118.788	C3	C4	H12	118.199
C3	C6	C5	111.972	C3	C6	H14	122.505
C4	C1	H7	118.868	C4	C3	C6	116.088
C4	C3	H10	119.538	C5	C2	H8	111.565
C5	C2	H9	111.253	C5	C6	H14	125.508
C6	C3	H10	118.861	C6	C5	H13	125.597
H8	C2	H9	106.478	H11	C4	H12	112.781

All results from a given calculation for C₆H₈ (Bicyclo[3.1.0]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	-0.009
2	C	-0.024
3	C	0.062
4	C	-0.162
5	C	-0.160
6	C	-0.173
7	H	0.051
8	H	0.052
9	H	0.049
10	H	0.052
11	H	0.052
12	H	0.052
13	H	0.074
14	H	0.084

	x	y	z	Total
	0.151	-0.187	-0.108	0.264
CHELPG
AIM
ESP

	x	y	z
x	9.912	0.608	-0.097
y	0.608	9.547	-0.128
z	-0.097	-0.128	7.582

<r²>	130.034
(<r²>)^1/2	11.403

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

using model chemistry: HF/Def2TZVPP

States and conformations

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