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	hartrees
Energy at 0K	-233.397850
Energy at 298.15K	-233.406979
HF Energy	-233.397850
Nuclear repulsion energy	226.708376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3241	3095	9.43
2	A	3237	3091	25.44
3	A	3216	3071	8.76
4	A	3214	3070	10.31
5	A	3202	3058	9.27
6	A	3143	3002	18.25
7	A	3085	2946	19.87
8	A	3050	2913	42.01
9	A	1695	1619	4.47
10	A	1493	1425	5.11
11	A	1483	1416	3.24
12	A	1400	1337	5.32
13	A	1388	1326	1.36
14	A	1334	1274	2.56
15	A	1317	1258	0.05
16	A	1216	1162	3.68
17	A	1195	1142	0.88
18	A	1143	1092	0.64
19	A	1109	1059	0.45
20	A	1100	1050	0.31
21	A	1078	1030	5.61
22	A	1061	1013	10.79
23	A	1027	981	3.09
24	A	1010	965	0.68
25	A	965	921	2.82
26	A	948	905	6.70
27	A	935	893	6.04
28	A	897	856	3.93
29	A	818	781	8.80
30	A	785	749	14.87
31	A	780	745	1.82
32	A	730	697	46.74
33	A	687	656	2.39
34	A	488	466	7.11
35	A	361	345	0.93
36	A	286	273	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.658	-0.757	-0.404
C2	-0.770	-1.155	-0.032
C3	0.702	0.757	-0.426
C4	1.456	-0.015	0.623
C5	-1.468	0.161	0.203
C6	-0.674	1.195	-0.048
H7	1.175	-1.355	-1.141
H8	-1.255	-1.731	-0.826
H9	-0.792	-1.780	0.867
H10	1.247	1.326	-1.169
H11	1.105	0.021	1.649
H12	2.537	-0.058	0.551
H13	-2.498	0.220	0.534
H14	-0.946	2.238	0.036

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5277	1.5146	1.4976	2.3944	2.3892	1.0811	2.1870	2.1829	2.2956	2.2410	2.2213	3.4338	3.4257
C2	1.5277		2.4446	2.5846	1.5085	2.3513	2.2478	1.0946	1.0951	3.3931	2.7783	3.5324	2.2794	3.3978
C3	1.5146	2.4446		1.5048	2.3374	1.4927	2.2797	3.1904	3.2157	1.0828	2.2383	2.2326	3.3839	2.2638
C4	1.4976	2.5846	1.5048		2.9599	2.5399	2.2333	3.5200	2.8685	2.2478	1.0856	1.0845	3.9618	3.3458
C5	2.3944	1.5085	2.3374	2.9599		1.3276	3.3311	2.1645	2.1602	3.2578	2.9549	4.0269	1.0826	2.1478
C6	2.3892	2.3513	1.4927	2.5399	1.3276		3.3340	3.0824	3.1144	2.2278	2.7243	3.4984	2.1485	1.0815
H7	1.0811	2.2478	2.2797	2.2333	3.3311	3.3340		2.4785	2.8431	2.6824	3.1124	2.5305	4.3331	4.3355
H8	2.1870	1.0946	3.1904	3.5200	2.1645	3.0824	2.4785		1.7556	3.9649	3.8418	4.3673	2.6832	4.0729
H9	2.1829	1.0951	3.2157	2.8685	2.1602	3.1144	2.8431	1.7556		4.2367	2.7297	3.7619	2.6492	4.1058
H10	2.2956	3.3931	1.0828	2.2478	3.2578	2.2278	2.6824	3.9649	4.2367		3.1089	2.5565	4.2599	2.6635
H11	2.2410	2.7783	2.2383	1.0856	2.9549	2.7243	3.1124	3.8418	2.7297	3.1089		1.8074	3.7760	3.4244
H12	2.2213	3.5324	2.2326	1.0845	4.0269	3.4984	2.5305	4.3673	3.7619	2.5565	1.8074		5.0427	4.2039
H13	3.4338	2.2794	3.3839	3.9618	1.0826	2.1485	4.3331	2.6832	2.6492	4.2599	3.7760	5.0427		2.5938
H14	3.4257	3.3978	2.2638	3.3458	2.1478	1.0815	4.3355	4.0729	4.1058	2.6635	3.4244	4.2039	2.5938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	104.108	C1	C2	H8	111.965
C1	C2	H9	111.608	C1	C3	C4	59.471
C1	C3	C6	105.207	C1	C3	H10	123.351
C1	C4	C3	60.589	C1	C4	H11	119.491
C1	C4	H12	117.807	C2	C1	C3	106.934
C2	C1	C4	117.361	C2	C1	H7	117.977
C2	C5	C6	111.847	C2	C5	H13	122.356
C3	C1	C4	59.939	C3	C1	H7	121.972
C3	C4	H11	118.663	C3	C4	H12	118.235
C3	C6	C5	111.810	C3	C6	H14	122.337
C4	C1	H7	119.121	C4	C3	C6	115.844
C4	C3	H10	119.725	C5	C2	H8	111.522
C5	C2	H9	111.145	C5	C6	H14	125.819
C6	C3	H10	118.905	C6	C5	H13	125.797
H8	C2	H9	106.601	H11	C4	H12	112.785

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

using model chemistry: wB97X-D/TZVP

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.121
2	C	-0.242
3	C	-0.054
4	C	-0.397
5	C	-0.196
6	C	-0.154
7	H	0.177
8	H	0.131
9	H	0.134
10	H	0.173
11	H	0.149
12	H	0.146
13	H	0.132
14	H	0.123

	x	y	z	Total
	0.178	-0.237	-0.117	0.319
CHELPG
AIM
ESP

	x	y	z
x	10.236	0.552	-0.160
y	0.552	9.782	-0.114
z	-0.160	-0.114	7.761

<r²>	130.305
(<r²>)^1/2	11.415

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

using model chemistry: wB97X-D/TZVP

States and conformations

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