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	hartrees
Energy at 0K	-195.336302
Energy at 298.15K	-195.344719
Nuclear repulsion energy	167.267549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	3017	12.15
2	A'	3116	3011	59.66
3	A'	3078	2974	26.05
4	A'	3063	2960	46.91
5	A'	3036	2934	11.11
6	A'	1748	1689	23.54
7	A'	1515	1464	0.16
8	A'	1488	1438	1.72
9	A'	1446	1398	1.12
10	A'	1267	1224	0.05
11	A'	1230	1189	0.12
12	A'	1100	1063	0.26
13	A'	970	938	0.73
14	A'	895	865	45.56
15	A'	881	852	0.77
16	A'	748	723	1.69
17	A'	669	647	1.48
18	A'	380	367	7.27
19	A'	85	82	0.02
20	A"	3199	3092	18.86
21	A"	3082	2978	17.24
22	A"	3032	2930	59.80
23	A"	1476	1427	5.12
24	A"	1286	1243	0.01
25	A"	1249	1207	0.00
26	A"	1229	1187	1.30
27	A"	1196	1155	2.67
28	A"	1054	1019	0.10
29	A"	928	897	0.94
30	A"	908	878	1.53
31	A"	816	788	0.05
32	A"	641	619	0.05
33	A"	355	343	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.148	-0.425	1.095
C2	0.148	-0.425	-1.095
C3	0.000	0.624	0.000
C4	-0.013	-1.524	0.000
C5	-0.284	1.918	0.000
H6	-0.593	-0.406	1.899
H7	-0.593	-0.406	-1.899
H8	1.144	-0.426	1.551
H9	1.144	-0.426	-1.551
H10	-0.407	2.475	0.925
H11	-0.407	2.475	-0.925
H12	0.729	-2.324	0.000
H13	-1.009	-1.971	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		2.1904	1.5236	1.5600	2.6225	1.0931	3.0842	1.0952	2.8271	2.9570	3.5772	2.2682	2.2201
C2	2.1904		1.5236	1.5600	2.6225	3.0842	1.0931	2.8271	1.0952	3.5772	2.9570	2.2682	2.2201
C3	1.5236	1.5236		2.1481	1.3253	2.2400	2.2400	2.1942	2.1942	2.1086	2.1086	3.0370	2.7845
C4	1.5600	1.5600	2.1481		3.4533	2.2784	2.2784	2.2247	2.2247	4.1233	4.1233	1.0913	1.0916
C5	2.6225	2.6225	1.3253	3.4533		3.0173	3.0173	3.1524	3.1524	1.0863	1.0863	4.3620	3.9569
H6	1.0931	3.0842	2.2400	2.2784	3.0173		3.7970	1.7717	3.8619	3.0466	4.0382	3.0054	2.4953
H7	3.0842	1.0931	2.2400	2.2784	3.0173	3.7970		3.8619	1.7717	4.0382	3.0466	3.0054	2.4953
H8	1.0952	2.8271	2.1942	2.2247	3.1524	1.7717	3.8619		3.1013	3.3477	4.1164	2.4862	3.0704
H9	2.8271	1.0952	2.1942	2.2247	3.1524	3.8619	1.7717	3.1013		4.1164	3.3477	2.4862	3.0704
H10	2.9570	3.5772	2.1086	4.1233	1.0863	3.0466	4.0382	3.3477	4.1164		1.8501	5.0175	4.5810
H11	3.5772	2.9570	2.1086	4.1233	1.0863	4.0382	3.0466	4.1164	3.3477	1.8501		5.0175	4.5810
H12	2.2682	2.2682	3.0370	1.0913	4.3620	3.0054	3.0054	2.4862	2.4862	5.0175	5.0175		1.7734
H13	2.2201	2.2201	2.7845	1.0916	3.9569	2.4953	2.4953	3.0704	3.0704	4.5810	4.5810	1.7734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	91.915	C1	C3	C5	133.883
C1	C4	C2	89.184	C1	C4	H12	116.522
C1	C4	H13	112.500	C2	C3	C5	133.883
C2	C4	H12	116.522	C2	C4	H13	112.500
C3	C1	C4	88.305	C3	C1	H6	116.787
C3	C1	H8	112.804	C3	C2	C4	88.305
C3	C2	H7	116.787	C3	C2	H9	112.804
C3	C5	H10	121.620	C3	C5	H11	121.620
C4	C1	H6	117.266	C4	C1	H8	112.654
C4	C2	H7	117.266	C4	C2	H9	112.654
H6	C1	H8	108.122	H7	C2	H9	108.122
H10	C5	H11	116.759	H12	C4	H13	108.661

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

using model chemistry: B3LYP/6-311G*

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	ESP
1	C	-0.455	-0.068
2	C	-0.455	-0.068
3	C	0.129	0.248
4	C	-0.413	-0.100
5	C	-0.480	-0.727
6	H	0.213	0.041
7	H	0.213	0.041
8	H	0.218	0.039
9	H	0.218	0.039
10	H	0.197	0.236
11	H	0.197	0.236
12	H	0.206	0.038
13	H	0.212	0.045

	x	y	z	Total
	0.067	-0.515	0.000	0.519
CHELPG
AIM
ESP	0.094	-0.518	0.000	0.527

	x	y	z
x	10.354	0.002	-0.358
y	0.002	7.816	-0.001
z	-0.358	-0.001	5.916

<r²>	116.765
(<r²>)^1/2	10.806

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

using model chemistry: B3LYP/6-311G*

States and conformations

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