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	hartrees
Energy at 0K	-232.524879
Energy at 298.15K	-232.534526
HF Energy	-232.524879
Nuclear repulsion energy	184.664461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3794	3670	19.29
2	A'	3111	3010	61.43
3	A'	3094	2993	20.08
4	A'	3062	2963	13.99
5	A'	3058	2959	30.12
6	A'	3036	2937	15.99
7	A'	1512	1463	6.12
8	A'	1490	1442	4.82
9	A'	1429	1383	56.49
10	A'	1323	1280	1.24
11	A'	1265	1224	20.97
12	A'	1214	1175	0.61
13	A'	1125	1088	138.74
14	A'	1086	1051	32.48
15	A'	972	940	13.98
16	A'	900	871	0.38
17	A'	753	729	3.76
18	A'	610	590	3.51
19	A'	452	438	3.78
20	A'	173	168	1.43
21	A"	3093	2993	38.83
22	A"	3032	2933	39.65
23	A"	1476	1428	2.79
24	A"	1294	1252	0.12
25	A"	1259	1218	0.13
26	A"	1244	1203	0.28
27	A"	1188	1149	0.11
28	A"	1041	1007	6.00
29	A"	939	909	5.97
30	A"	909	880	0.07
31	A"	789	763	0.41
32	A"	394	381	34.08
33	A"	287	278	69.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.121	0.663	0.000
C2	0.121	-0.443	1.083
C3	0.121	-0.443	-1.083
C4	0.641	-1.424	0.000
O5	-0.868	1.663	0.000
H6	1.073	1.193	0.000
H7	0.716	-0.285	1.982
H8	-0.902	-0.688	1.378
H9	0.716	-0.285	-1.982
H10	-0.902	-0.688	-1.378
H11	1.728	-1.488	0.000
H12	0.235	-2.434	0.000
H13	-1.738	1.255	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5478	1.5478	2.1510	1.4060	1.0902	2.2760	2.1841	2.2760	2.1841	2.6847	3.0986	1.9510
C2	1.5478		2.1663	1.5513	2.5659	2.1811	1.0891	1.0922	3.1259	2.6765	2.2017	2.2692	2.7407
C3	1.5478	2.1663		1.5513	2.5659	2.1811	3.1259	2.6765	1.0891	1.0922	2.2017	2.2692	2.7407
C4	2.1510	1.5513	1.5513		3.4359	2.6531	2.2868	2.1954	2.2868	2.1954	1.0892	1.0877	3.5830
O5	1.4060	2.5659	2.5659	3.4359		1.9968	3.1983	2.7254	3.1983	2.7254	4.0819	4.2422	0.9614
H6	1.0902	2.1811	2.1811	2.6531	1.9968		2.4982	3.0561	2.4982	3.0561	2.7597	3.7225	2.8121
H7	2.2760	1.0891	3.1259	2.2868	3.1983	2.4982		1.7728	3.9632	3.7506	2.5291	2.9618	3.5102
H8	2.1841	1.0922	2.6765	2.1954	2.7254	3.0561	1.7728		3.7506	2.7563	3.0747	2.4975	2.5249
H9	2.2760	3.1259	1.0891	2.2868	3.1983	2.4982	3.9632	3.7506		1.7728	2.5291	2.9618	3.5102
H10	2.1841	2.6765	1.0922	2.1954	2.7254	3.0561	3.7506	2.7563	1.7728		3.0747	2.4975	2.5249
H11	2.6847	2.2017	2.2017	1.0892	4.0819	2.7597	2.5291	3.0747	2.5291	3.0747		1.7674	4.4200
H12	3.0986	2.2692	2.2692	1.0877	4.2422	3.7225	2.9618	2.4975	2.9618	2.4975	1.7674		4.1832
H13	1.9510	2.7407	2.7407	3.5830	0.9614	2.8121	3.5102	2.5249	3.5102	2.5249	4.4200	4.1832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.902	C1	C2	H7	118.295
C1	C2	H8	110.458	C1	C3	C4	87.902
C1	C3	H9	118.295	C1	C3	H10	110.458
C1	O5	H13	109.568	C2	C1	C3	88.816
C2	C1	O5	120.536	C2	C1	H6	110.338
C2	C4	C3	88.563	C2	C4	H11	111.793
C2	C4	H12	117.522	C3	C1	O5	120.536
C3	C1	H6	110.338	C3	C4	H11	111.793
C3	C4	H12	117.522	C4	C2	H7	118.973
C4	C2	H8	111.111	C4	C3	H9	118.973
C4	C3	H10	111.111	O5	C1	H6	105.554
H7	C2	H8	108.732	H9	C3	H10	108.732
H11	C4	H12	108.565

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: B3LYPultrafine/aug-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	0.456
2	C	-0.540
3	C	-0.540
4	C	-0.371
5	O	-0.634
6	H	0.307
7	H	0.284
8	H	0.121
9	H	0.284
10	H	0.121
11	H	0.096
12	H	0.290
13	H	0.125

	x	y	z	Total
	-0.175	-1.672	0.000	1.681
CHELPG
AIM
ESP

	x	y	z
x	7.612	-0.600	0.000
y	-0.600	8.202	0.000
z	0.000	0.000	8.071

<r²>	116.307
(<r²>)^1/2	10.785

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)