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	hartrees
Energy at 0K	-194.006261
Energy at 298.15K	-194.012542
Nuclear repulsion energy	160.291111

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3242	3107	2.33
2	A	3234	3100	45.22
3	A	3225	3090	0.57
4	A	3126	2996	32.00
5	A	1621	1553	9.24
6	A	1469	1408	3.38
7	A	1314	1259	0.99
8	A	1212	1162	0.74
9	A	1113	1066	1.73
10	A	1037	994	2.05
11	A	967	927	4.34
12	A	888	851	2.11
13	A	806	772	0.01
14	A	739	708	74.51
15	A	424	406	6.97
16	A	3226	3092	16.58
17	A	3203	3070	5.51
18	A	1321	1266	23.14
19	A	1217	1166	0.13
20	A	1071	1026	3.91
21	A	1040	997	0.51
22	A	1034	991	7.22
23	A	958	918	1.63
24	A	895	857	9.11
25	A	829	794	6.39
26	A	792	759	31.88
27	A	455	436	0.90

Atom	x (Å)	y (Å)	z (Å)
C1	-0.268	1.052	0.673
C2	-0.268	1.052	-0.673
C3	-0.268	-0.462	0.760
C4	-0.268	-0.462	-0.760
C5	0.925	-1.005	0.000
H6	-0.127	1.826	1.426
H7	-0.127	1.826	-1.426
H8	-0.883	-1.089	1.400
H9	-0.883	-1.089	-1.400
H10	1.859	-0.443	0.000
H11	1.034	-2.092	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.3457	1.5163	2.0843	2.4714	1.0892	2.2416	2.3434	3.0429	2.6856	3.4691
C2	1.3457		2.0843	1.5163	2.4714	2.2416	1.0892	3.0429	2.3434	2.6856	3.4691
C3	1.5163	2.0843		1.5198	1.5151	2.3871	3.1675	1.0870	2.3316	2.2588	2.2206
C4	2.0843	1.5163	1.5198		1.5151	3.1675	2.3871	2.3316	1.0870	2.2588	2.2206
C5	2.4714	2.4714	1.5151	1.5151		3.3404	3.3404	2.2880	2.2880	1.0903	1.0925
H6	1.0892	2.2416	2.3871	3.1675	3.3404		2.8522	3.0117	4.1299	3.3362	4.3286
H7	2.2416	1.0892	3.1675	2.3871	3.3404	2.8522		4.1299	3.0117	3.3362	4.3286
H8	2.3434	3.0429	1.0870	2.3316	2.2880	3.0117	4.1299		2.7997	3.1458	2.5770
H9	3.0429	2.3434	2.3316	1.0870	2.2880	4.1299	3.0117	2.7997		3.1458	2.5770
H10	2.6856	2.6856	2.2588	2.2588	1.0903	3.3362	3.3362	3.1458	3.1458		1.8439
H11	3.4691	3.4691	2.2206	2.2206	1.0925	4.3286	4.3286	2.5770	2.5770	1.8439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	93.290	C1	C2	H7	133.756
C1	C3	C4	86.710	C1	C3	C5	109.227
C1	C3	H8	127.592	C2	C1	C3	93.290
C2	C1	H6	133.756	C2	C4	C3	86.710
C2	C4	C5	109.227	C2	C4	H9	127.592
C3	C1	H6	132.055	C3	C4	C5	59.898
C3	C4	H9	126.071	C3	C5	C4	60.203
C3	C5	H10	119.319	C3	C5	H11	115.822
C4	C2	H7	132.055	C4	C3	C5	59.898
C4	C3	H8	126.071	C4	C5	H10	119.319
C4	C5	H11	115.822	C5	C3	H8	122.258
C5	C4	H9	122.258	H10	C5	H11	115.298

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.278
2	C	0.278
3	C	0.696
4	C	0.696
5	C	0.604
6	H	-0.334
7	H	-0.334
8	H	-0.496
9	H	-0.496
10	H	-0.452
11	H	-0.440

	x	y	z	Total
	0.182	-0.447	0.000	0.483
CHELPG
AIM
ESP

	x	y	z
x	7.287	-0.509	0.000
y	-0.509	8.886	0.000
z	0.000	0.000	8.435

<r²>	87.597
(<r²>)^1/2	9.359

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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