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	hartrees
Energy at 0K	-192.906533
Energy at 298.15K	-192.912864
Nuclear repulsion energy	159.269242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3305	3155	1.76
2	A	3287	3137	21.04
3	A	3286	3137	5.46
4	A	3266	3118	3.72
5	A	3253	3105	3.91
6	A	3160	3016	19.61
7	A	1600	1527	4.11
8	A	1507	1439	3.62
9	A	1315	1255	28.54
10	A	1278	1220	2.50
11	A	1243	1186	0.46
12	A	1197	1143	3.80
13	A	1133	1081	8.06
14	A	1119	1068	3.12
15	A	1069	1021	4.35
16	A	1061	1013	8.12
17	A	1033	986	1.32
18	A	969	925	5.35
19	A	960	916	9.54
20	A	908	867	7.51
21	A	890	849	0.72
22	A	867	828	0.09
23	A	819	782	0.36
24	A	789	753	30.25
25	A	764	730	83.87
26	A	464	443	1.86
27	A	447	426	8.13

Atom	x (Å)	y (Å)	z (Å)
C1	-1.086	-0.674	0.100
C2	-1.086	0.674	0.100
C3	0.357	-0.771	-0.422
C4	0.357	0.771	-0.422
C5	1.250	-0.000	0.558
H6	-1.767	-1.423	0.475
H7	-1.767	1.422	0.475
H8	0.740	-1.427	-1.186
H9	0.740	1.427	-1.185
H10	0.983	-0.000	1.608
H11	2.314	-0.000	0.332

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.3483	1.5368	2.1072	2.4741	1.0792	2.2362	2.3564	3.0661	2.6472	3.4735
C2	1.3483		2.1072	1.5368	2.4742	2.2362	1.0792	3.0660	2.3564	2.6473	3.4736
C3	1.5368	2.1072		1.5417	1.5344	2.3954	3.1818	1.0773	2.3581	2.2601	2.2348
C4	2.1072	1.5368	1.5417		1.5344	3.1818	2.3954	2.3581	1.0773	2.2601	2.2348
C5	2.4741	2.4742	1.5344	1.5344		3.3366	3.3367	2.3104	2.3104	1.0832	1.0874
H6	1.0792	2.2362	2.3954	3.1818	3.3366		2.8451	3.0069	4.1427	3.2967	4.3238
H7	2.2362	1.0792	3.1818	2.3954	3.3367	2.8451		4.1426	3.0069	3.2968	4.3239
H8	2.3564	3.0660	1.0773	2.3581	2.3104	3.0069	4.1426		2.8540	3.1464	2.6109
H9	3.0661	2.3564	2.3581	1.0773	2.3104	4.1427	3.0069	2.8540		3.1464	2.6109
H10	2.6472	2.6473	2.2601	2.2601	1.0832	3.2967	3.2968	3.1464	3.1464		1.8438
H11	3.4735	3.4736	2.2348	2.2348	1.0874	4.3238	4.3239	2.6109	2.6109	1.8438

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	93.608	C1	C2	H7	133.907
C1	C3	C4	86.393	C1	C3	C5	107.333
C1	C3	H8	127.822	C2	C1	C3	93.607
C2	C1	H6	133.908	C2	C4	C3	86.391
C2	C4	C5	107.337	C2	C4	H9	127.821
C3	C1	H6	131.811	C3	C4	C5	59.843
C3	C4	H9	127.525	C3	C5	C4	60.314
C3	C5	H10	118.388	C3	C5	H11	115.903
C4	C2	H7	131.810	C4	C3	C5	59.843
C4	C3	H8	127.526	C4	C5	H10	118.388
C4	C5	H11	115.903	C5	C3	H8	123.465
C5	C4	H9	123.464	H10	C5	H11	116.295

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

using model chemistry: mPW1PW91/3-21G

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	-0.148
2	C	-0.148
3	C	-0.324
4	C	-0.324
5	C	-0.361
6	H	0.203
7	H	0.203
8	H	0.216
9	H	0.216
10	H	0.237
11	H	0.229

	x	y	z	Total
	0.430	-0.000	0.076	0.437
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	87.968
(<r²>)^1/2	9.379

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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