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	hartrees
Energy at 0K	-194.089749
Energy at 298.15K	-194.096008
HF Energy	-194.089749
Nuclear repulsion energy	160.353197

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3211	3100	7.45
2	A	3201	3091	35.23
3	A	3184	3074	4.84
4	A	3097	2990	32.53
5	A	1601	1546	8.09
6	A	1480	1429	2.39
7	A	1289	1244	0.95
8	A	1200	1159	1.12
9	A	1110	1071	1.92
10	A	1032	996	1.84
11	A	962	929	3.88
12	A	860	830	2.74
13	A	804	776	0.12
14	A	740	714	73.39
15	A	425	410	7.26
16	A	3194	3083	17.92
17	A	3177	3067	4.32
18	A	1312	1267	23.66
19	A	1227	1185	0.00
20	A	1091	1053	3.51
21	A	1043	1007	3.17
22	A	1040	1004	6.09
23	A	947	915	6.26
24	A	888	858	5.90
25	A	833	804	0.73
26	A	782	755	34.54
27	A	454	438	1.18

Atom	x (Å)	y (Å)	z (Å)
C1	-0.263	1.057	0.668
C2	-0.263	1.057	-0.668
C3	-0.263	-0.466	0.762
C4	-0.263	-0.466	-0.762
C5	0.924	-1.010	0.000
H6	-0.195	1.813	1.438
H7	-0.195	1.813	-1.438
H8	-0.871	-1.049	1.440
H9	-0.871	-1.049	-1.440
H10	1.868	-0.470	0.000
H11	1.042	-2.091	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.3358	1.5251	2.0887	2.4750	1.0812	2.2385	2.3236	3.0405	2.7053	3.4727
C2	1.3358		2.0887	1.5251	2.4750	2.2385	1.0812	3.0405	2.3236	2.7053	3.4727
C3	1.5251	2.0887		1.5247	1.5122	2.3771	3.1679	1.0808	2.3575	2.2637	2.2200
C4	2.0887	1.5251	1.5247		1.5122	3.1679	2.3771	2.3575	1.0808	2.2637	2.2200
C5	2.4750	2.4750	1.5122	1.5122		3.3594	3.3594	2.3007	2.3007	1.0881	1.0879
H6	1.0812	2.2385	2.3771	3.1679	3.3594		2.8760	2.9405	4.1142	3.3960	4.3403
H7	2.2385	1.0812	3.1679	2.3771	3.3594	2.8760		4.1142	2.9405	3.3960	4.3403
H8	2.3236	3.0405	1.0808	2.3575	2.3007	2.9405	4.1142		2.8791	3.1479	2.6108
H9	3.0405	2.3236	2.3575	1.0808	2.3007	4.1142	2.9405	2.8791		3.1479	2.6108
H10	2.7053	2.7053	2.2637	2.2637	1.0881	3.3960	3.3960	3.1479	3.1479		1.8201
H11	3.4727	3.4727	2.2200	2.2200	1.0879	4.3403	4.3403	2.6108	2.6108	1.8201

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	93.551	C1	C2	H7	135.416
C1	C3	C4	86.449	C1	C3	C5	109.151
C1	C3	H8	125.305	C2	C1	C3	93.551
C2	C1	H6	135.416	C2	C4	C3	86.449
C2	C4	C5	109.151	C2	C4	H9	125.305
C3	C1	H6	130.818	C3	C4	C5	59.725
C3	C4	H9	128.796	C3	C5	C4	60.550
C3	C5	H10	120.172	C3	C5	H11	116.309
C4	C2	H7	130.818	C4	C3	C5	59.725
C4	C3	H8	128.796	C4	C5	H10	120.172
C4	C5	H11	116.309	C5	C3	H8	124.228
C5	C4	H9	124.228	H10	C5	H11	113.534

All results from a given calculation for C₅H₆ (Bicyclo[2.1.0]pent-2-ene)

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	-0.179
2	C	-0.179
3	C	-0.067
4	C	-0.067
5	C	-0.320
6	H	0.121
7	H	0.121
8	H	0.156
9	H	0.156
10	H	0.131
11	H	0.126

	x	y	z	Total
	0.171	-0.424	0.000	0.457
CHELPG
AIM
ESP

	x	y	z
x	6.709	-0.496	0.000
y	-0.496	8.512	0.000
z	0.000	0.000	8.091

<r²>	87.762
(<r²>)^1/2	9.368

All results from a given calculation for C5H6 (Bicyclo[2.1.0]pent-2-ene)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₅H₆ (Bicyclo[2.1.0]pent-2-ene)