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	hartrees
Energy at 0K	-194.011285
Energy at 298.15K	-194.020056
HF Energy	-194.011285
Nuclear repulsion energy	168.629525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3272	2960	8.67
2	A'	3248	2939	69.60
3	A'	3222	2914	16.88
4	A'	3196	2891	48.06
5	A'	3178	2875	15.07
6	A'	1879	1699	35.82
7	A'	1625	1470	0.19
8	A'	1595	1443	2.46
9	A'	1557	1408	1.09
10	A'	1383	1251	2.67
11	A'	1326	1199	0.68
12	A'	1197	1083	0.87
13	A'	1030	932	39.06
14	A'	1025	927	16.96
15	A'	952	861	0.26
16	A'	794	718	1.09
17	A'	712	644	2.66
18	A'	419	379	7.89
19	A'	113	102	0.07
20	A"	3349	3029	14.75
21	A"	3227	2919	24.74
22	A"	3175	2872	55.04
23	A"	1585	1434	3.94
24	A"	1404	1270	0.05
25	A"	1356	1227	0.12
26	A"	1327	1201	0.25
27	A"	1295	1172	0.99
28	A"	1125	1018	0.13
29	A"	983	889	1.02
30	A"	979	885	1.60
31	A"	870	787	0.02
32	A"	693	627	0.07
33	A"	382	345	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.247	-0.382	1.087
C2	0.247	-0.382	-1.087
C3	-0.115	0.611	0.000
C4	0.247	-1.488	0.000
C5	-0.660	1.805	0.000
H6	-0.447	-0.488	1.910
H7	-0.447	-0.488	-1.910
H8	1.238	-0.203	1.488
H9	1.238	-0.203	-1.488
H10	-0.894	2.313	0.918
H11	-0.894	2.313	-0.918
H12	1.082	-2.173	0.000
H13	-0.673	-2.056	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		2.1746	1.5166	1.5505	2.6049	1.0814	3.0783	1.0839	2.7652	2.9313	3.5473	2.2555	2.1979
C2	2.1746		1.5166	1.5505	2.6049	3.0783	1.0814	2.7652	1.0839	3.5473	2.9313	2.2555	2.1979
C3	1.5166	1.5166		2.1300	1.3117	2.2286	2.2286	2.1693	2.1693	2.0841	2.0841	3.0309	2.7255
C4	1.5505	1.5505	2.1300		3.4147	2.2647	2.2647	2.2017	2.2017	4.0726	4.0726	1.0806	1.0814
C5	2.6049	2.6049	1.3117	3.4147		2.9914	2.9914	3.1373	3.1373	1.0747	1.0747	4.3423	3.8608
H6	1.0814	3.0783	2.2286	2.2647	2.9914		3.8198	1.7602	3.8034	3.0046	4.0047	2.9709	2.4816
H7	3.0783	1.0814	2.2286	2.2647	2.9914	3.8198		3.8034	1.7602	4.0047	3.0046	2.9709	2.4816
H8	1.0839	2.7652	2.1693	2.2017	3.1373	1.7602	3.8034		2.9760	3.3460	4.0813	2.4741	3.0498
H9	2.7652	1.0839	2.1693	2.2017	3.1373	3.8034	1.7602	2.9760		4.0813	3.3460	2.4741	3.0498
H10	2.9313	3.5473	2.0841	4.0726	1.0747	3.0046	4.0047	3.3460	4.0813		1.8351	4.9869	4.4697
H11	3.5473	2.9313	2.0841	4.0726	1.0747	4.0047	3.0046	4.0813	3.3460	1.8351		4.9869	4.4697
H12	2.2555	2.2555	3.0309	1.0806	4.3423	2.9709	2.9709	2.4741	2.4741	4.9869	4.9869		1.7592
H13	2.1979	2.1979	2.7255	1.0814	3.8608	2.4816	2.4816	3.0498	3.0498	4.4697	4.4697	1.7592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	91.599	C1	C3	C5	134.025
C1	C4	C2	89.052	C1	C4	H12	116.887
C1	C4	H13	112.011	C2	C3	C5	134.025
C2	C4	H12	116.887	C2	C4	H13	112.011
C3	C1	C4	87.959	C3	C1	H6	117.157
C3	C1	H8	111.983	C3	C2	C4	87.959
C3	C2	H7	117.157	C3	C2	H9	111.983
C3	C5	H10	121.376	C3	C5	H11	121.376
C4	C1	H6	117.628	C4	C1	H8	112.173
C4	C2	H7	117.628	C4	C2	H9	112.173
H6	C1	H8	108.764	H7	C2	H9	108.764
H10	C5	H11	117.248	H12	C4	H13	108.915

All results from a given calculation for C₅H₈ (Cyclobutane, methylene-)

using model chemistry: HF/daug-cc-pVTZ

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	-0.961
2	C	-0.961
3	C	1.523
4	C	-0.902
5	C	-1.908
6	H	0.407
7	H	0.407
8	H	0.226
9	H	0.226
10	H	0.583
11	H	0.583
12	H	0.463
13	H	0.312

	x	y	z	Total
	0.224	-0.589	0.000	0.630
CHELPG
AIM
ESP

	x	y	z
x	7.414	-1.343	0.000
y	-1.343	10.376	0.000
z	0.000	0.000	8.132

<r²>	115.089
(<r²>)^1/2	10.728

All results from a given calculation for C5H8 (Cyclobutane, methylene-)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈ (Cyclobutane, methylene-)