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	hartrees
Energy at 0K	-232.249815
Energy at 298.15K	-232.259311
Nuclear repulsion energy	181.097640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3447	3421	5.19
2	A	3068	3044	87.66
3	A	3050	3027	9.15
4	A	3028	3005	10.97
5	A	3006	2983	32.91
6	A	2983	2960	22.26
7	A	1506	1494	2.49
8	A	1494	1483	5.25
9	A	1393	1382	34.78
10	A	1302	1293	3.08
11	A	1240	1231	13.70
12	A	1199	1190	0.23
13	A	1067	1059	0.34
14	A	1043	1036	136.51
15	A	924	917	28.72
16	A	875	868	0.56
17	A	738	733	6.42
18	A	598	594	4.20
19	A	428	425	4.72
20	A	154	153	1.94
21	A	3048	3025	35.83
22	A	2977	2954	45.07
23	A	1478	1466	2.09
24	A	1272	1263	0.44
25	A	1251	1242	0.22
26	A	1224	1214	0.25
27	A	1170	1161	0.01
28	A	1007	999	6.44
29	A	914	907	15.86
30	A	881	874	0.10
31	A	782	776	0.81
32	A	378	375	95.01
33	A	313	310	46.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.134	0.671	0.000
C2	0.134	-0.451	1.104
C3	0.134	-0.451	-1.104
C4	0.632	-1.461	0.000
O5	-0.893	1.704	0.000
H6	1.078	1.237	0.000
H7	0.761	-0.294	1.995
H8	-0.896	-0.682	1.429
H9	0.761	-0.294	-1.995
H10	-0.896	-0.682	-1.429
H11	1.728	-1.567	0.000
H12	0.180	-2.464	0.000
H13	-1.782	1.264	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5742	1.5742	2.1890	1.4568	1.1001	2.3030	2.2217	2.3030	2.2217	2.7475	3.1355	2.0064
C2	1.5742		2.2073	1.5760	2.6305	2.2268	1.1008	1.1050	3.1653	2.7440	2.2366	2.2958	2.7991
C3	1.5742	2.2073		1.5760	2.6305	2.2268	3.1653	2.7440	1.1008	1.1050	2.2366	2.2958	2.7991
C4	2.1890	1.5760	1.5760		3.5128	2.7342	2.3148	2.2318	2.3148	2.2318	1.1017	1.1001	3.6402
O5	1.4568	2.6305	2.6305	3.5128		2.0255	3.2721	2.7817	3.2721	2.7817	4.1916	4.3040	0.9924
H6	1.1001	2.2268	2.2268	2.7342	2.0255		2.5345	3.1020	2.5345	3.1020	2.8782	3.8081	2.8605
H7	2.3030	1.1008	3.1653	2.3148	3.2721	2.5345		1.7934	3.9901	3.8236	2.5567	3.0044	3.5882
H8	2.2217	1.1050	2.7440	2.2318	2.7817	3.1020	1.7934		3.8236	2.8581	3.1161	2.5248	2.5723
H9	2.3030	3.1653	1.1008	2.3148	3.2721	2.5345	3.9901	3.8236		1.7934	2.5567	3.0044	3.5882
H10	2.2217	2.7440	1.1050	2.2318	2.7817	3.1020	3.8236	2.8581	1.7934		3.1161	2.5248	2.5723
H11	2.7475	2.2366	2.2366	1.1017	4.1916	2.8782	2.5567	3.1161	2.5567	3.1161		1.7889	4.5098
H12	3.1355	2.2958	2.2958	1.1001	4.3040	3.8081	3.0044	2.5248	3.0044	2.5248	1.7889		4.2132
H13	2.0064	2.7991	2.7991	3.6402	0.9924	2.8605	3.5882	2.5723	3.5882	2.5723	4.5098	4.2132

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	88.035	C1	C2	H7	117.754
C1	C2	H8	110.829	C1	C3	C4	88.035
C1	C3	H9	117.754	C1	C3	H10	110.829
C1	O5	H13	108.524	C2	C1	C3	89.028
C2	C1	O5	120.371	C2	C1	H6	111.510
C2	C4	C3	88.898	C2	C4	H11	112.071
C2	C4	H12	117.046	C3	C1	O5	120.371
C3	C1	H6	111.510	C3	C4	H11	112.071
C3	C4	H12	117.046	C4	C2	H7	118.632
C4	C2	H8	111.496	C4	C3	H9	118.632
C4	C3	H10	111.496	O5	C1	H6	103.899
H7	C2	H8	108.790	H9	C3	H10	108.790
H11	C4	H12	108.675

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: BLYP/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	0.105
2	C	-0.232
3	C	-0.232
4	C	-0.230
5	O	-0.554
6	H	0.127
7	H	0.119
8	H	0.108
9	H	0.119
10	H	0.108
11	H	0.122
12	H	0.115
13	H	0.326

	x	y	z	Total
	-0.290	-1.877	0.000	1.899
CHELPG
AIM
ESP

	x	y	z
x	6.798	-0.411	0.000
y	-0.411	6.720	0.000
z	0.000	0.000	6.338

<r²>	119.066
(<r²>)^1/2	10.912

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)