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	hartrees
Energy at 0K	-232.423248
Energy at 298.15K	-232.433003
HF Energy	-232.423248
Nuclear repulsion energy	185.211832

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3900	3731	19.03
2	A'	3149	3012	63.52
3	A'	3132	2996	18.78
4	A'	3098	2963	18.07
5	A'	3087	2953	30.90
6	A'	3058	2925	24.21
7	A'	1517	1451	12.43
8	A'	1487	1422	8.79
9	A'	1458	1394	64.12
10	A'	1354	1295	1.81
11	A'	1276	1221	34.37
12	A'	1221	1167	0.17
13	A'	1172	1121	131.24
14	A'	1096	1048	31.76
15	A'	998	955	8.65
16	A'	915	875	1.30
17	A'	761	728	4.31
18	A'	613	587	2.99
19	A'	466	445	4.88
20	A'	188	180	1.69
21	A"	3131	2995	42.30
22	A"	3054	2921	37.75
23	A"	1478	1413	3.43
24	A"	1299	1243	0.20
25	A"	1254	1200	0.67
26	A"	1247	1193	0.20
27	A"	1192	1140	0.02
28	A"	1056	1010	10.90
29	A"	948	907	6.93
30	A"	934	893	0.02
31	A"	792	757	0.66
32	A"	405	388	48.38
33	A"	318	304	70.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.116	0.663	0.000
C2	0.116	-0.442	1.080
C3	0.116	-0.442	-1.080
C4	0.656	-1.411	0.000
O5	-0.871	1.652	0.000
H6	1.070	1.196	0.000
H7	0.702	-0.281	1.987
H8	-0.910	-0.699	1.362
H9	0.702	-0.281	-1.987
H10	-0.910	-0.699	-1.362
H11	1.747	-1.450	0.000
H12	0.268	-2.430	0.000
H13	-1.724	1.217	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5453	1.5453	2.1433	1.3971	1.0926	2.2762	2.1825	2.2762	2.1825	2.6696	3.0968	1.9221
C2	1.5453		2.1601	1.5482	2.5542	2.1815	1.0913	1.0950	3.1263	2.6612	2.2007	2.2675	2.7029
C3	1.5453	2.1601		1.5482	2.5542	2.1815	3.1263	2.6612	1.0913	1.0950	2.2007	2.2675	2.7029
C4	2.1433	1.5482	1.5482		3.4222	2.6397	2.2861	2.1939	2.2861	2.1939	1.0920	1.0902	3.5455
O5	1.3971	2.5542	2.5542	3.4222		1.9942	3.1869	2.7168	3.1869	2.7168	4.0592	4.2373	0.9576
H6	1.0926	2.1815	2.1815	2.6397	1.9942		2.5026	3.0605	2.5026	3.0605	2.7315	3.7135	2.7947
H7	2.2762	1.0913	3.1263	2.2861	3.1869	2.5026		1.7790	3.9732	3.7397	2.5310	2.9586	3.4753
H8	2.1825	1.0950	2.6612	2.1939	2.7168	3.0605	1.7790		3.7397	2.7235	3.0788	2.4975	2.4875
H9	2.2762	3.1263	1.0913	2.2861	3.1869	2.5026	3.9732	3.7397		1.7790	2.5310	2.9586	3.4753
H10	2.1825	2.6612	1.0950	2.1939	2.7168	3.0605	3.7397	2.7235	1.7790		3.0788	2.4975	2.4875
H11	2.6696	2.2007	2.2007	1.0920	4.0592	2.7315	2.5310	3.0788	2.5310	3.0788		1.7741	4.3777
H12	3.0968	2.2675	2.2675	1.0902	4.2373	3.7135	2.9586	2.4975	2.9586	2.4975	1.7741		4.1553
H13	1.9221	2.7029	2.7029	3.5455	0.9576	2.7947	3.4753	2.4875	3.4753	2.4875	4.3777	4.1553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.712	C1	C2	H7	118.366
C1	C2	H8	110.349	C1	C3	C4	87.712
C1	C3	H9	118.366	C1	C3	H10	110.349
C1	O5	H13	107.972	C2	C1	C3	88.687
C2	C1	O5	120.392	C2	C1	H6	110.405
C2	C4	C3	88.475	C2	C4	H11	111.765
C2	C4	H12	117.451	C3	C1	O5	120.392
C3	C1	H6	110.405	C3	C4	H11	111.765
C3	C4	H12	117.451	C4	C2	H7	119.000
C4	C2	H8	111.044	C4	C3	H9	119.000
C4	C3	H10	111.044	O5	C1	H6	105.798
H7	C2	H8	108.917	H9	C3	H10	108.917
H11	C4	H12	108.785

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: wB97X-D/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
1	C	0.036
2	C	-0.239
3	C	-0.239
4	C	-0.256
5	O	-0.386
6	H	0.125
7	H	0.126
8	H	0.110
9	H	0.126
10	H	0.110
11	H	0.130
12	H	0.126
13	H	0.230

	x	y	z	Total
	-0.298	-1.564	0.000	1.592
CHELPG
AIM
ESP

	x	y	z
x	6.906	-0.344	0.000
y	-0.344	7.000	0.000
z	0.000	0.000	6.966

<r²>	115.196
(<r²>)^1/2	10.733

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)