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	hartrees
Energy at 0K	-232.399508
Energy at 298.15K	-232.409118
Nuclear repulsion energy	182.209310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3678	3536	6.00
2	A	3167	3044	114.60
3	A	3147	3025	8.34
4	A	3126	3005	6.08
5	A	3088	2968	34.43
6	A	3067	2948	27.10
7	A	1525	1466	7.13
8	A	1508	1449	7.88
9	A	1418	1363	32.11
10	A	1322	1271	1.21
11	A	1275	1225	30.77
12	A	1216	1169	0.56
13	A	1119	1075	80.48
14	A	1081	1039	81.29
15	A	965	928	16.49
16	A	902	867	6.03
17	A	765	736	11.07
18	A	619	595	5.47
19	A	440	423	4.55
20	A	158	151	2.20
21	A	3142	3020	32.43
22	A	3063	2944	54.32
23	A	1496	1438	8.49
24	A	1302	1251	0.02
25	A	1277	1227	0.77
26	A	1247	1198	0.44
27	A	1199	1152	0.14
28	A	1051	1010	15.60
29	A	952	915	11.34
30	A	935	898	2.94
31	A	800	769	2.17
32	A	386	371	76.99
33	A	314	301	79.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.136	0.668	0.000
C2	0.136	-0.445	1.098
C3	0.136	-0.445	-1.098
C4	0.630	-1.450	0.000
O5	-0.897	1.682	0.000
H6	1.068	1.241	0.000
H7	0.768	-0.287	1.977
H8	-0.884	-0.678	1.431
H9	0.768	-0.287	-1.977
H10	-0.884	-0.678	-1.431
H11	1.720	-1.559	0.000
H12	0.177	-2.446	0.000
H13	-1.785	1.266	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5636	1.5636	2.1752	1.4478	1.0936	2.2854	2.2138	2.2854	2.2138	2.7324	3.1142	2.0117
C2	1.5636		2.1969	1.5689	2.6073	2.2169	1.0940	1.0985	3.1442	2.7373	2.2260	2.2832	2.7967
C3	1.5636	2.1969		1.5689	2.6073	2.2169	3.1442	2.7373	1.0940	1.0985	2.2260	2.2832	2.7967
C4	2.1752	1.5689	1.5689		3.4848	2.7263	2.2983	2.2217	2.2983	2.2217	1.0954	1.0937	3.6339
O5	1.4478	2.6073	2.6073	3.4848		2.0143	3.2501	2.7600	3.2501	2.7600	4.1654	4.2653	0.9803
H6	1.0936	2.2169	2.2169	2.7263	2.0143		2.5169	3.0887	2.5169	3.0887	2.8740	3.7926	2.8529
H7	2.2854	1.0940	3.1442	2.2983	3.2501	2.5169		1.7842	3.9550	3.8079	2.5361	2.9865	3.5833
H8	2.2138	1.0985	2.7373	2.2217	2.7600	3.0887	1.7842		3.8079	2.8613	3.0990	2.5095	2.5759
H9	2.2854	3.1442	1.0940	2.2983	3.2501	2.5169	3.9550	3.8079		1.7842	2.5361	2.9865	3.5833
H10	2.2138	2.7373	1.0985	2.2217	2.7600	3.0887	3.8079	2.8613	1.7842		3.0990	2.5095	2.5759
H11	2.7324	2.2260	2.2260	1.0954	4.1654	2.8740	2.5361	3.0990	2.5361	3.0990		1.7799	4.5007
H12	3.1142	2.2832	2.2832	1.0937	4.2653	3.7926	2.9865	2.5095	2.9865	2.5095	1.7799		4.1978
H13	2.0117	2.7967	2.7967	3.6339	0.9803	2.8529	3.5833	2.5759	3.5833	2.5759	4.5007	4.1978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.957	C1	C2	H7	117.525
C1	C2	H8	111.327	C1	C3	C4	87.957
C1	C3	H9	117.525	C1	C3	H10	111.327
C1	O5	H13	110.401	C2	C1	C3	89.257
C2	C1	O5	119.896	C2	C1	H6	111.868
C2	C4	C3	88.876	C2	C4	H11	112.106
C2	C4	H12	116.947	C3	C1	O5	119.896
C3	C1	H6	111.868	C3	C4	H11	112.106
C3	C4	H12	116.947	C4	C2	H7	118.230
C4	C2	H8	111.577	C4	C3	H9	118.230
C4	C3	H10	111.577	O5	C1	H6	103.987
H7	C2	H8	108.927	H9	C3	H10	108.927
H11	C4	H12	108.796

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: B3LYP/LANL2DZ

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	-0.030
2	C	-0.432
3	C	-0.432
4	C	-0.400
5	O	-0.475
6	H	0.215
7	H	0.221
8	H	0.187
9	H	0.221
10	H	0.187
11	H	0.202
12	H	0.210
13	H	0.328

	x	y	z	Total
	-0.241	-2.126	0.000	2.139
CHELPG
AIM
ESP

	x	y	z
x	6.290	-0.477	0.000
y	-0.477	6.621	0.000
z	0.000	0.000	6.287

<r²>	113.094
(<r²>)^1/2	10.635

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)