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	hartrees
Energy at 0K	-193.989415
Energy at 298.15K	-193.998646
HF Energy	-193.989415
Nuclear repulsion energy	175.045515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3270	3150	15.70
2	A'	3248	3129	1.57
3	A'	3175	3059	31.69
4	A'	3157	3042	11.87
5	A'	3107	2993	37.08
6	A'	1545	1488	3.33
7	A'	1516	1461	6.41
8	A'	1362	1312	0.18
9	A'	1250	1204	5.02
10	A'	1230	1184	0.54
11	A'	1142	1100	1.46
12	A'	1051	1012	0.11
13	A'	992	955	6.23
14	A'	966	931	7.17
15	A'	911	878	1.63
16	A'	786	757	1.04
17	A'	777	748	10.81
18	A'	436	420	1.34
19	A"	3251	3132	11.58
20	A"	3155	3039	0.01
21	A"	3097	2984	35.12
22	A"	1522	1466	1.90
23	A"	1310	1262	13.47
24	A"	1292	1245	0.99
25	A"	1250	1204	0.95
26	A"	1148	1105	3.19
27	A"	1114	1074	5.39
28	A"	1084	1044	4.07
29	A"	1003	966	4.23
30	A"	953	918	0.01
31	A"	803	774	17.40
32	A"	711	685	0.01
33	A"	271	261	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	-0.252	-0.550	0.775
C2	-0.252	-0.550	-0.775
C3	-0.252	0.993	0.790
C4	-0.252	0.993	-0.790
C5	0.961	-1.024	0.000
H6	-0.789	-1.188	1.463
H7	-0.789	-1.188	-1.463
H8	0.613	1.452	1.277
H9	0.613	1.452	-1.277
H10	-1.177	1.416	1.189
H11	-1.177	1.416	-1.189
H12	1.864	-0.421	0.000
H13	1.122	-2.098	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5508	1.5431	2.1983	1.5154	1.0801	2.3881	2.2386	2.9953	2.2124	2.9297	2.2577	2.2103
C2	1.5508		2.1983	1.5431	1.5154	2.3881	1.0801	2.9953	2.2386	2.9297	2.2124	2.2577	2.2103
C3	1.5431	2.1983		1.5807	2.4826	2.3440	3.1810	1.0941	2.2878	1.0927	2.2257	2.6649	3.4735
C4	2.1983	1.5431	1.5807		2.4826	3.1810	2.3440	2.2878	1.0941	2.2257	1.0927	2.6649	3.4735
C5	1.5154	1.5154	2.4826	2.4826		2.2861	2.2861	2.8081	2.8081	3.4554	3.4554	1.0868	1.0857
H6	1.0801	2.3881	2.3440	3.1810	2.2861		2.9253	2.9951	4.0549	2.6471	3.7370	3.1252	2.5729
H7	2.3881	1.0801	3.1810	2.3440	2.2861	2.9253		4.0549	2.9951	3.7370	2.6471	3.1252	2.5729
H8	2.2386	2.9953	1.0941	2.2878	2.8081	2.9951	4.0549		2.5540	1.7928	3.0477	2.5892	3.8071
H9	2.9953	2.2386	2.2878	1.0941	2.8081	4.0549	2.9951	2.5540		3.0477	1.7928	2.5892	3.8071
H10	2.2124	2.9297	1.0927	2.2257	3.4554	2.6471	3.7370	1.7928	3.0477		2.3784	3.7468	4.3648
H11	2.9297	2.2124	2.2257	1.0927	3.4554	3.7370	2.6471	3.0477	1.7928	2.3784		3.7468	4.3648
H12	2.2577	2.2577	2.6649	2.6649	1.0868	3.1252	3.1252	2.5892	2.5892	3.7468	3.7468		1.8341
H13	2.2103	2.2103	3.4735	3.4735	1.0857	2.5729	2.5729	3.8071	3.8071	4.3648	4.3648	1.8341

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.557	C1	C2	C5	59.225
C1	C2	H7	129.517	C1	C3	C4	89.443
C1	C3	H8	115.115	C1	C3	H10	113.033
C1	C5	C2	61.549	C1	C5	H12	119.453
C1	C5	H13	115.373	C2	C1	C3	90.557
C2	C1	C5	59.225	C2	C1	H6	129.517
C2	C4	C3	89.443	C2	C4	H9	115.115
C2	C4	H11	113.033	C2	C5	H12	119.453
C2	C5	H13	115.373	C3	C1	C5	108.525
C3	C1	H6	125.730	C3	C4	H9	116.409
C3	C4	H11	111.409	C4	C2	C5	108.525
C4	C2	H7	125.730	C4	C3	H8	116.409
C4	C3	H10	111.409	C5	C1	H6	122.585
C5	C2	H7	122.585	H8	C3	H10	110.135
H9	C4	H11	110.135	H12	C5	H13	115.173

All results from a given calculation for C₅H₈ (Bicyclo[2.1.0]pentane)

using model chemistry: HSEh1PBE/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	-0.281
2	C	-0.281
3	C	-0.387
4	C	-0.387
5	C	-0.387
6	H	0.203
7	H	0.203
8	H	0.212
9	H	0.212
10	H	0.224
11	H	0.224
12	H	0.216
13	H	0.231

	x	y	z	Total
	-0.242	-0.087	0.000	0.257
CHELPG
AIM
ESP

	x	y	z
x	6.341	-0.413	0.000
y	-0.413	6.969	0.000
z	0.000	0.000	6.492

<r²>	98.576
(<r²>)^1/2	9.929

All results from a given calculation for C5H8 (Bicyclo[2.1.0]pentane)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for C₅H₈ (Bicyclo[2.1.0]pentane)