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	hartrees
Energy at 0K	-232.520523
Energy at 298.15K	-232.530165
HF Energy	-232.520523
Nuclear repulsion energy	184.717843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3800	3674	16.06
2	A'	3112	3009	63.98
3	A'	3095	2992	20.68
4	A'	3062	2960	16.63
5	A'	3060	2958	30.96
6	A'	3036	2935	16.51
7	A'	1513	1462	6.11
8	A'	1491	1441	5.02
9	A'	1431	1384	61.46
10	A'	1329	1285	1.65
11	A'	1265	1223	21.90
12	A'	1215	1175	0.54
13	A'	1129	1092	133.65
14	A'	1086	1050	35.12
15	A'	973	941	12.36
16	A'	900	870	0.37
17	A'	753	728	3.83
18	A'	611	590	3.26
19	A'	453	438	4.07
20	A'	173	167	1.47
21	A"	3094	2991	39.70
22	A"	3033	2932	41.43
23	A"	1476	1427	2.31
24	A"	1294	1251	0.21
25	A"	1259	1217	0.19
26	A"	1242	1201	0.36
27	A"	1187	1148	0.07
28	A"	1040	1005	7.36
29	A"	938	906	6.90
30	A"	910	880	0.03
31	A"	789	762	0.42
32	A"	393	380	33.50
33	A"	285	276	72.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.120	0.663	0.000
C2	0.120	-0.443	1.083
C3	0.120	-0.443	-1.083
C4	0.648	-1.420	0.000
O5	-0.874	1.661	0.000
H6	1.069	1.200	0.000
H7	0.713	-0.284	1.982
H8	-0.902	-0.692	1.374
H9	0.713	-0.284	-1.982
H10	-0.902	-0.692	-1.374
H11	1.736	-1.476	0.000
H12	0.248	-2.432	0.000
H13	-1.736	1.231	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5474	1.5474	2.1486	1.4086	1.0903	2.2752	2.1841	2.2752	2.1841	2.6803	3.0974	1.9413
C2	1.5474		2.1652	1.5508	2.5661	2.1844	1.0889	1.0924	3.1257	2.6729	2.2019	2.2682	2.7241
C3	1.5474	2.1652		1.5508	2.5661	2.1844	3.1257	2.6729	1.0889	1.0924	2.2019	2.2682	2.7241
C4	2.1486	1.5508	1.5508		3.4359	2.6540	2.2859	2.1956	2.2859	2.1956	1.0893	1.0878	3.5652
O5	1.4086	2.5661	2.5661	3.4359		1.9968	3.1980	2.7247	3.1980	2.7247	4.0803	4.2435	0.9626
H6	1.0903	2.1844	2.1844	2.6540	1.9968		2.5017	3.0587	2.5017	3.0587	2.7582	3.7238	2.8050
H7	2.2752	1.0889	3.1257	2.2859	3.1980	2.5017		1.7735	3.9646	3.7473	2.5293	2.9598	3.4958
H8	2.1841	1.0924	2.6729	2.1956	2.7247	3.0587	1.7735		3.7473	2.7485	3.0760	2.4979	2.5066
H9	2.2752	3.1257	1.0889	2.2859	3.1980	2.5017	3.9646	3.7473		1.7735	2.5293	2.9598	3.4958
H10	2.1841	2.6729	1.0924	2.1956	2.7247	3.0587	3.7473	2.7485	1.7735		3.0760	2.4979	2.5066
H11	2.6803	2.2019	2.2019	1.0893	4.0803	2.7582	2.5293	3.0760	2.5293	3.0760		1.7678	4.4024
H12	3.0974	2.2682	2.2682	1.0878	4.2435	3.7238	2.9598	2.4979	2.9598	2.4979	1.7678		4.1662
H13	1.9413	2.7241	2.7241	3.5652	0.9626	2.8050	3.4958	2.5066	3.4958	2.5066	4.4024	4.1662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.815	C1	C2	H7	118.269
C1	C2	H8	110.476	C1	C3	C4	87.815
C1	C3	H9	118.269	C1	C3	H10	110.476
C1	O5	H13	108.443	C2	C1	C3	88.792
C2	C1	O5	120.400	C2	C1	H6	110.623
C2	C4	C3	88.549	C2	C4	H11	111.837
C2	C4	H12	117.478	C3	C1	O5	120.400
C3	C1	H6	110.623	C3	C4	H11	111.837
C3	C4	H12	117.478	C4	C2	H7	118.944
C4	C2	H8	111.154	C4	C3	H9	118.944
C4	C3	H10	111.154	O5	C1	H6	105.376
H7	C2	H8	108.792	H9	C3	H10	108.792
H11	C4	H12	108.580

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: B3LYPultrafine/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	0.108
2	C	-0.194
3	C	-0.194
4	C	-0.177
5	O	-0.350
6	H	0.098
7	H	0.091
8	H	0.076
9	H	0.091
10	H	0.076
11	H	0.090
12	H	0.094
13	H	0.191

	x	y	z	Total
	-0.265	-1.522	0.000	1.545
CHELPG
AIM
ESP

	x	y	z
x	7.267	-0.450	0.004
y	-0.450	7.576	-0.001
z	0.004	-0.001	7.485

<r²>	116.058
(<r²>)^1/2	10.773

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)