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	hartrees
Energy at 0K	-232.042106
Energy at 298.15K	-232.051886
HF Energy	-231.039108
Nuclear repulsion energy	186.241180

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3859	3663	25.90
2	A	3187	3025	35.31
3	A	3173	3013	15.57
4	A	3129	2971	19.96
5	A	3127	2968	21.53
6	A	3098	2942	13.00
7	A	1534	1456	7.78
8	A	1511	1434	6.50
9	A	1441	1368	65.41
10	A	1343	1275	0.85
11	A	1277	1212	29.92
12	A	1230	1168	0.51
13	A	1175	1115	93.97
14	A	1097	1041	57.45
15	A	1008	957	15.87
16	A	932	885	1.62
17	A	769	730	3.58
18	A	608	577	2.61
19	A	468	444	4.02
20	A	209	198	2.05
21	A	3172	3012	36.08
22	A	3098	2941	22.09
23	A	1495	1419	2.41
24	A	1309	1243	0.03
25	A	1264	1200	0.28
26	A	1257	1194	0.37
27	A	1193	1132	0.05
28	A	1068	1014	9.17
29	A	959	911	4.94
30	A	939	891	0.01
31	A	806	765	0.46
32	A	401	381	31.29
33	A	291	277	73.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.100	0.648	0.000
C2	0.100	-0.452	1.069
C3	0.100	-0.452	-1.069
C4	0.716	-1.373	0.000
O5	-0.881	1.649	0.000
H6	1.055	1.162	0.000
H7	0.626	-0.282	2.000
H8	-0.924	-0.755	1.276
H9	0.626	-0.282	-2.000
H10	-0.924	-0.755	-1.276
H11	1.798	-1.299	0.000
H12	0.430	-2.417	0.000
H13	-1.734	1.208	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5336	1.5336	2.1131	1.4014	1.0849	2.2670	2.1549	2.2670	2.1549	2.5828	3.0822	1.9176
C2	1.5336		2.1375	1.5397	2.5531	2.1586	1.0826	1.0875	3.1178	2.5764	2.1774	2.2608	2.6946
C3	1.5336	2.1375		1.5397	2.5531	2.1586	3.1178	2.5764	1.0826	1.0875	2.1774	2.2608	2.6946
C4	2.1131	1.5397	1.5397		3.4183	2.5579	2.2801	2.1678	2.2801	2.1678	1.0843	1.0817	3.5589
O5	1.4014	2.5531	2.5531	3.4183		1.9963	3.1616	2.7220	3.1616	2.7220	3.9827	4.2718	0.9608
H6	1.0849	2.1586	2.1586	2.5579	1.9963		2.5034	3.0362	2.5034	3.0362	2.5699	3.6327	2.7898
H7	2.2670	1.0826	3.1178	2.2801	3.1616	2.5034		1.7744	3.9994	3.6544	2.5311	2.9318	3.4331
H8	2.1549	1.0875	2.5764	2.1678	2.7220	3.0362	1.7744		3.6544	2.5520	3.0545	2.4944	2.4773
H9	2.2670	3.1178	1.0826	2.2801	3.1616	2.5034	3.9994	3.6544		1.7744	2.5311	2.9318	3.4331
H10	2.1549	2.5764	1.0875	2.1678	2.7220	3.0362	3.6544	2.5520	1.7744		3.0545	2.4944	2.4773
H11	2.5828	2.1774	2.1774	1.0843	3.9827	2.5699	2.5311	3.0545	2.5311	3.0545		1.7666	4.3307
H12	3.0822	2.2608	2.2608	1.0817	4.2718	3.6327	2.9318	2.4944	2.9318	2.4944	1.7666		4.2214
H13	1.9176	2.6946	2.6946	3.5589	0.9608	2.7898	3.4331	2.4773	3.4331	2.4773	4.3307	4.2214

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	86.875	C1	C2	H7	119.110
C1	C2	H8	109.422	C1	C3	C4	86.875
C1	C3	H9	119.110	C1	C3	H10	109.422
C1	O5	H13	107.058	C2	C1	C3	88.358
C2	C1	O5	120.826	C2	C1	H6	109.860
C2	C4	C3	87.914	C2	C4	H11	110.961
C2	C4	H12	118.125	C3	C1	O5	120.826
C3	C1	H6	109.860	C3	C4	H11	110.961
C3	C4	H12	118.125	C4	C2	H7	119.785
C4	C2	H8	110.011	C4	C3	H9	119.785
C4	C3	H10	110.011	O5	C1	H6	106.120
H7	C2	H8	109.696	H9	C3	H10	109.696
H11	C4	H12	109.294

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: MP2=FULL/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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All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)