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	hartrees
Energy at 0K	-232.235997
Energy at 298.15K	-232.229790
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3730	3582	6.66
2	A	3133	3009	68.62
3	A	3116	2992	22.41
4	A	3085	2963	16.30
5	A	3078	2956	31.60
6	A	3054	2932	20.42
7	A	1540	1479	5.45
8	A	1516	1456	4.59
9	A	1454	1396	70.94
10	A	1351	1298	1.45
11	A	1281	1230	16.17
12	A	1229	1180	0.01
13	A	1151	1105	131.56
14	A	1096	1052	35.96
15	A	985	946	10.71
16	A	909	873	0.60
17	A	760	730	3.46
18	A	614	589	2.67
19	A	456	438	4.67
20	A	175	168	1.74
21	A	3114	2991	38.91
22	A	3048	2927	40.73
23	A	1502	1443	0.70
24	A	1311	1259	1.48
25	A	1268	1217	0.49
26	A	1257	1207	0.21
27	A	1200	1152	0.00
28	A	1046	1004	8.44
29	A	945	907	7.41
30	A	923	887	0.09
31	A	793	761	0.70
32	A	400	384	55.35
33	A	313	300	62.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.117	0.665	0.000
C2	0.117	-0.446	1.085
C3	0.117	-0.446	-1.085
C4	0.653	-1.421	0.000
O5	-0.870	1.668	0.000
H6	1.073	1.200	0.000
H7	0.706	-0.286	1.993
H8	-0.911	-0.702	1.373
H9	0.706	-0.286	-1.993
H10	-0.911	-0.702	-1.373
H11	1.746	-1.467	0.000
H12	0.261	-2.442	0.000
H13	-1.734	1.226	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5525	1.5525	2.1530	1.4078	1.0951	2.2857	2.1930	2.2857	2.1930	2.6833	3.1097	1.9349
C2	1.5525		2.1691	1.5532	2.5732	2.1906	1.0946	1.0979	3.1378	2.6761	2.2075	2.2757	2.7206
C3	1.5525	2.1691		1.5532	2.5732	2.1906	3.1378	2.6761	1.0946	1.0979	2.2075	2.2757	2.7206
C4	2.1530	1.5532	1.5532		3.4437	2.6542	2.2941	2.2013	2.2941	2.2013	1.0947	1.0935	3.5642
O5	1.4078	2.5732	2.5732	3.4437		1.9985	3.2059	2.7391	3.2059	2.7391	4.0839	4.2624	0.9704
H6	1.0951	2.1906	2.1906	2.6542	1.9985		2.5132	3.0718	2.5132	3.0718	2.7514	3.7311	2.8071
H7	2.2857	1.0946	3.1378	2.2941	3.2059	2.5132		1.7811	3.9866	3.7575	2.5398	2.9694	3.4953
H8	2.1930	1.0979	2.6761	2.2013	2.7391	3.0718	1.7811		3.7575	2.7460	3.0872	2.5068	2.5062
H9	2.2857	3.1378	1.0946	2.2941	3.2059	2.5132	3.9866	3.7575		1.7811	2.5398	2.9694	3.4953
H10	2.1930	2.6761	1.0979	2.2013	2.7391	3.0718	3.7575	2.7460	1.7811		3.0872	2.5068	2.5062
H11	2.6833	2.2075	2.2075	1.0947	4.0839	2.7514	2.5398	3.0872	2.5398	3.0872		1.7764	4.4013
H12	3.1097	2.2757	2.2757	1.0935	4.2624	3.7311	2.9694	2.5068	2.9694	2.5068	1.7764		4.1753
H13	1.9349	2.7206	2.7206	3.5642	0.9704	2.8071	3.4953	2.5062	3.4953	2.5062	4.4013	4.1753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.770	C1	C2	H7	118.393
C1	C2	H8	110.483	C1	C3	C4	87.770
C1	C3	H9	118.393	C1	C3	H10	110.483
C1	O5	H13	107.461	C2	C1	C3	88.623
C2	C1	O5	120.649	C2	C1	H6	110.500
C2	C4	C3	88.569	C2	C4	H11	111.797
C2	C4	H12	117.537	C3	C1	O5	120.649
C3	C1	H6	110.500	C3	C4	H11	111.797
C3	C4	H12	117.537	C4	C2	H7	119.059
C4	C2	H8	111.123	C4	C3	H9	119.059
C4	C3	H10	111.123	O5	C1	H6	105.264
H7	C2	H8	108.647	H9	C3	H10	108.647
H11	C4	H12	108.530

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: G3B3

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	CHELPG	ESP
1	C	0.151	0.022	0.038
2	C	-0.297	-0.005	0.008
3	C	-0.297	0.038	0.017
4	C	-0.284	0.038	0.056
5	O	-0.616	0.028	0.044
6	H	0.137	-0.155	-0.190
7	H	0.143	-0.062	-0.043
8	H	0.127	0.367	0.335
9	H	0.143	0.033	0.058
10	H	0.127	0.049	0.071
11	H	0.144	-0.118	-0.173
12	H	0.141	0.374	0.377
13	H	0.381	-0.610	-0.598

	x	y	z	Total
	-0.349	-1.563	0.000	1.601
CHELPG	-0.168	1.191	0.826	1.460
AIM
ESP	-0.163	1.199	0.836	1.470

<r²>	109.988
(<r²>)^1/2	10.487

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: G3B3

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)