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	hartrees
Energy at 0K	-232.357410
Energy at 298.15K	-232.367151
HF Energy	-232.357410
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3830	3633	11.76
2	A'	3174	3010	56.80
3	A'	3156	2994	21.60
4	A'	3123	2962	18.46
5	A'	3112	2952	31.17
6	A'	3079	2921	23.89
7	A'	1547	1467	8.65
8	A'	1517	1439	6.17
9	A'	1472	1396	75.94
10	A'	1370	1300	1.21
11	A'	1294	1228	25.48
12	A'	1237	1173	0.08
13	A'	1185	1124	128.87
14	A'	1105	1048	37.69
15	A'	1005	953	8.03
16	A'	923	875	1.62
17	A'	771	731	3.51
18	A'	616	584	2.55
19	A'	466	442	5.17
20	A'	187	177	1.73
21	A"	3154	2992	40.09
22	A"	3075	2916	36.24
23	A"	1507	1430	1.77
24	A"	1319	1251	0.90
25	A"	1273	1207	0.80
26	A"	1266	1200	0.11
27	A"	1209	1147	0.00
28	A"	1065	1010	10.71
29	A"	958	909	6.88
30	A"	945	896	0.04
31	A"	798	757	0.91
32	A"	405	384	52.77
33	A"	323	306	72.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.116	0.664	0.000
C2	0.116	-0.443	1.081
C3	0.116	-0.443	-1.081
C4	0.655	-1.412	0.000
O5	-0.869	1.656	0.000
H6	1.071	1.197	0.000
H7	0.704	-0.282	1.989
H8	-0.912	-0.702	1.365
H9	0.704	-0.282	-1.989
H10	-0.912	-0.702	-1.365
H11	1.748	-1.454	0.000
H12	0.264	-2.433	0.000
H13	-1.727	1.218	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5467	1.5467	2.1448	1.3978	1.0939	2.2792	2.1870	2.2792	2.1870	2.6737	3.1000	1.9243
C2	1.5467		2.1613	1.5486	2.5578	2.1838	1.0937	1.0969	3.1292	2.6655	2.2033	2.2692	2.7060
C3	1.5467	2.1613		1.5486	2.5578	2.1838	3.1292	2.6655	1.0937	1.0969	2.2033	2.2692	2.7060
C4	2.1448	1.5486	1.5486		3.4257	2.6422	2.2878	2.1961	2.2878	2.1961	1.0941	1.0926	3.5485
O5	1.3978	2.5578	2.5578	3.4257		1.9930	3.1912	2.7247	3.1912	2.7247	4.0643	4.2428	0.9637
H6	1.0939	2.1838	2.1838	2.6422	1.9930		2.5053	3.0656	2.5053	3.0656	2.7361	3.7183	2.7979
H7	2.2792	1.0937	3.1292	2.2878	3.1912	2.5053		1.7817	3.9771	3.7463	2.5333	2.9620	3.4806
H8	2.1870	1.0969	2.6655	2.1961	2.7247	3.0656	1.7817		3.7463	2.7307	3.0829	2.4988	2.4927
H9	2.2792	3.1292	1.0937	2.2878	3.1912	2.5053	3.9771	3.7463		1.7817	2.5333	2.9620	3.4806
H10	2.1870	2.6655	1.0969	2.1961	2.7247	3.0656	3.7463	2.7307	1.7817		3.0829	2.4988	2.4927
H11	2.6737	2.2033	2.2033	1.0941	4.0643	2.7361	2.5333	3.0829	2.5333	3.0829		1.7775	4.3836
H12	3.1000	2.2692	2.2692	1.0926	4.2428	3.7183	2.9620	2.4988	2.9620	2.4988	1.7775		4.1586
H13	1.9243	2.7060	2.7060	3.5485	0.9637	2.7979	3.4806	2.4927	3.4806	2.4927	4.3836	4.1586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.725	C1	C2	H7	118.345
C1	C2	H8	110.486	C1	C3	C4	87.725
C1	C3	H9	118.345	C1	C3	H10	110.486
C1	O5	H13	107.736	C2	C1	C3	88.642
C2	C1	O5	120.526	C2	C1	H6	110.415
C2	C4	C3	88.506	C2	C4	H11	111.819
C2	C4	H12	117.403	C3	C1	O5	120.526
C3	C1	H6	110.415	C3	C4	H11	111.819
C3	C4	H12	117.403	C4	C2	H7	118.954
C4	C2	H8	111.073	C4	C3	H9	118.954
C4	C3	H10	111.073	O5	C1	H6	105.587
H7	C2	H8	108.840	H9	C3	H10	108.840
H11	C4	H12	108.758

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: wB97X-D/6-31G*

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	0.127
2	C	-0.345
3	C	-0.345
4	C	-0.333
5	O	-0.634
6	H	0.163
7	H	0.169
8	H	0.149
9	H	0.169
10	H	0.149
11	H	0.168
12	H	0.166
13	H	0.398

	x	y	z	Total
	-0.347	-1.615	0.000	1.652
CHELPG
AIM
ESP

<r²>	115.140
(<r²>)^1/2	10.730

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)