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	hartrees
Energy at 0K	-232.450286
Energy at 298.15K	-232.459990
HF Energy	-232.450286
Nuclear repulsion energy	185.456654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3881	3713	21.27
2	A'	3153	3017	54.77
3	A'	3137	3001	17.63
4	A'	3101	2967	16.29
5	A'	3093	2959	30.15
6	A'	3064	2931	20.83
7	A'	1516	1450	9.43
8	A'	1487	1422	6.64
9	A'	1447	1385	60.91
10	A'	1341	1283	0.92
11	A'	1279	1223	26.00
12	A'	1221	1168	0.38
13	A'	1162	1111	132.35
14	A'	1094	1046	34.41
15	A'	994	950	10.56
16	A'	914	875	1.04
17	A'	760	727	3.67
18	A'	611	584	2.91
19	A'	463	443	4.07
20	A'	183	175	1.38
21	A"	3136	3000	40.81
22	A"	3060	2927	34.28
23	A"	1478	1414	3.55
24	A"	1296	1240	0.05
25	A"	1257	1203	0.07
26	A"	1248	1194	0.45
27	A"	1195	1143	0.04
28	A"	1057	1011	7.44
29	A"	948	907	5.30
30	A"	931	890	0.13
31	A"	789	755	0.50
32	A"	400	382	28.86
33	A"	285	273	77.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.117	0.662	0.000
C2	0.117	-0.441	1.078
C3	0.117	-0.441	-1.078
C4	0.655	-1.409	0.000
O5	-0.873	1.648	0.000
H6	1.069	1.193	0.000
H7	0.703	-0.279	1.981
H8	-0.906	-0.697	1.359
H9	0.703	-0.279	-1.981
H10	-0.906	-0.697	-1.359
H11	1.743	-1.451	0.000
H12	0.266	-2.424	0.000
H13	-1.733	1.226	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5421	1.5421	2.1394	1.3981	1.0897	2.2699	2.1776	2.2699	2.1776	2.6655	3.0890	1.9343
C2	1.5421		2.1561	1.5456	2.5512	2.1765	1.0883	1.0919	3.1190	2.6560	2.1966	2.2618	2.7138
C3	1.5421	2.1561		1.5456	2.5512	2.1765	3.1190	2.6560	1.0883	1.0919	2.1966	2.2618	2.7138
C4	2.1394	1.5456	1.5456		3.4182	2.6348	2.2813	2.1892	2.2813	2.1892	1.0888	1.0871	3.5563
O5	1.3981	2.5512	2.5512	3.4182		1.9944	3.1816	2.7113	3.1816	2.7113	4.0557	4.2284	0.9576
H6	1.0897	2.1765	2.1765	2.6348	1.9944		2.4953	3.0530	2.4953	3.0530	2.7283	3.7050	2.8015
H7	2.2699	1.0883	3.1190	2.2813	3.1816	2.4953		1.7745	3.9625	3.7313	2.5261	2.9524	3.4816
H8	2.1776	1.0919	2.6560	2.1892	2.7113	3.0530	1.7745		3.7313	2.7189	3.0716	2.4904	2.4962
H9	2.2699	3.1190	1.0883	2.2813	3.1816	2.4953	3.9625	3.7313		1.7745	2.5261	2.9524	3.4816
H10	2.1776	2.6560	1.0919	2.1892	2.7113	3.0530	3.7313	2.7189	1.7745		3.0716	2.4904	2.4962
H11	2.6655	2.1966	2.1966	1.0888	4.0557	2.7283	2.5261	3.0716	2.5261	3.0716		1.7696	4.3872
H12	3.0890	2.2618	2.2618	1.0871	4.2284	3.7050	2.9524	2.4904	2.9524	2.4904	1.7696		4.1612
H13	1.9343	2.7138	2.7138	3.5563	0.9576	2.8015	3.4816	2.4962	3.4816	2.4962	4.3872	4.1612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.720	C1	C2	H7	118.279
C1	C2	H8	110.363	C1	C3	C4	87.720
C1	C3	H9	118.279	C1	C3	H10	110.363
C1	O5	H13	108.953	C2	C1	C3	88.709
C2	C1	O5	120.307	C2	C1	H6	110.411
C2	C4	C3	88.457	C2	C4	H11	111.815
C2	C4	H12	117.380	C3	C1	O5	120.307
C3	C1	H6	110.411	C3	C4	H11	111.815
C3	C4	H12	117.380	C4	C2	H7	119.009
C4	C2	H8	111.041	C4	C3	H9	119.009
C4	C3	H10	111.041	O5	C1	H6	105.918
H7	C2	H8	108.965	H9	C3	H10	108.965
H11	C4	H12	108.835

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: wB97X-D/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	0.395
2	C	-0.655
3	C	-0.655
4	C	-0.506
5	O	-0.693
6	H	0.339
7	H	0.340
8	H	0.208
9	H	0.340
10	H	0.208
11	H	0.163
12	H	0.355
13	H	0.161

	x	y	z	Total
	-0.187	-1.665	0.000	1.675
CHELPG
AIM
ESP

	x	y	z
x	7.472	-0.544	0.000
y	-0.544	7.978	0.000
z	0.000	0.000	7.860

<r²>	115.070
(<r²>)^1/2	10.727

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)