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	hartrees
Energy at 0K	-232.480164
Energy at 298.15K	-232.489845
Nuclear repulsion energy	184.353507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3768	3641	6.07
2	A	3114	3009	88.64
3	A	3096	2992	25.29
4	A	3070	2967	12.50
5	A	3059	2956	33.94
6	A	3035	2933	24.31
7	A	1527	1475	8.32
8	A	1503	1452	6.64
9	A	1450	1401	63.03
10	A	1345	1300	4.19
11	A	1269	1226	28.39
12	A	1222	1180	0.88
13	A	1140	1101	148.81
14	A	1093	1056	25.17
15	A	979	946	10.72
16	A	903	872	0.51
17	A	755	730	4.32
18	A	615	594	3.30
19	A	454	439	5.38
20	A	174	168	1.90
21	A	3094	2989	46.03
22	A	3030	2928	48.94
23	A	1488	1438	2.66
24	A	1300	1257	0.32
25	A	1259	1217	0.44
26	A	1249	1206	0.22
27	A	1191	1151	0.11
28	A	1042	1007	9.06
29	A	942	910	9.11
30	A	915	884	0.00
31	A	791	764	0.67
32	A	403	390	67.41
33	A	317	306	63.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.120	0.665	0.000
C2	0.120	-0.445	1.085
C3	0.120	-0.445	-1.085
C4	0.645	-1.424	0.000
O5	-0.869	1.666	0.000
H6	1.070	1.204	0.000
H7	0.713	-0.285	1.988
H8	-0.906	-0.694	1.381
H9	0.713	-0.285	-1.988
H10	-0.906	-0.694	-1.381
H11	1.736	-1.484	0.000
H12	0.243	-2.438	0.000
H13	-1.734	1.239	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5519	1.5519	2.1542	1.4072	1.0931	2.2819	2.1920	2.2819	2.1920	2.6894	3.1059	1.9408
C2	1.5519		2.1698	1.5532	2.5709	2.1909	1.0922	1.0958	3.1337	2.6818	2.2070	2.2732	2.7292
C3	1.5519	2.1698		1.5532	2.5709	2.1909	3.1337	2.6818	1.0922	1.0958	2.2070	2.2732	2.7292
C4	2.1542	1.5532	1.5532		3.4413	2.6626	2.2920	2.2007	2.2920	2.2007	1.0925	1.0910	3.5712
O5	1.4072	2.5709	2.5709	3.4413		1.9941	3.2036	2.7346	3.2036	2.7346	4.0882	4.2524	0.9645
H6	1.0931	2.1909	2.1909	2.6626	1.9941		2.5098	3.0685	2.5098	3.0685	2.7699	3.7354	2.8050
H7	2.2819	1.0922	3.1337	2.2920	3.2036	2.5098		1.7764	3.9760	3.7594	2.5371	2.9679	3.5020
H8	2.1920	1.0958	2.6818	2.2007	2.7346	3.0685	1.7764		3.7594	2.7611	3.0835	2.5034	2.5160
H9	2.2819	3.1337	1.0922	2.2920	3.2036	2.5098	3.9760	3.7594		1.7764	2.5371	2.9679	3.5020
H10	2.1920	2.6818	1.0958	2.2007	2.7346	3.0685	3.7594	2.7611	1.7764		3.0835	2.5034	2.5160
H11	2.6894	2.2070	2.2070	1.0925	4.0882	2.7699	2.5371	3.0835	2.5371	3.0835		1.7715	4.4114
H12	3.1059	2.2732	2.2732	1.0910	4.2524	3.7354	2.9679	2.5034	2.9679	2.5034	1.7715		4.1753
H13	1.9408	2.7292	2.7292	3.5712	0.9645	2.8050	3.5020	2.5160	3.5020	2.5160	4.4114	4.1753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.857	C1	C2	H7	118.280
C1	C2	H8	110.584	C1	C3	C4	87.857
C1	C3	H9	118.280	C1	C3	H10	110.584
C1	O5	H13	108.386	C2	C1	C3	88.707
C2	C1	O5	120.569	C2	C1	H6	110.656
C2	C4	C3	88.608	C2	C4	H11	111.883
C2	C4	H12	117.489	C3	C1	O5	120.569
C3	C1	H6	110.656	C3	C4	H11	111.883
C3	C4	H12	117.489	C4	C2	H7	119.063
C4	C2	H8	111.178	C4	C3	H9	119.063
C4	C3	H10	111.178	O5	C1	H6	105.101
H7	C2	H8	108.558	H9	C3	H10	108.558
H11	C4	H12	108.449

All results from a given calculation for C₄H₈O (Cyclobutanol)

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	0.037	0.034
2	C	-0.426	-0.002
3	C	-0.426	0.042
4	C	-0.416	0.057
5	O	-0.551	0.043
6	H	0.203	-0.202
7	H	0.208	-0.045
8	H	0.190	0.365
9	H	0.208	0.060
10	H	0.190	0.069
11	H	0.210	-0.185
12	H	0.208	0.397
13	H	0.366	-0.634

	x	y	z	Total
	-0.356	-1.587	0.000	1.626
CHELPG
AIM
ESP	-0.088	1.227	0.948	1.553

	x	y	z
x	6.926	-0.381	0.000
y	-0.381	7.027	0.000
z	0.000	0.000	6.966

<r²>	110.587
(<r²>)^1/2	10.516

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)