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	hartrees
Energy at 0K	-232.371115
Energy at 298.15K	-232.380846
Nuclear repulsion energy	185.216042

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3805	3608	11.13
2	A	3170	3006	55.99
3	A	3153	2990	20.55
4	A	3117	2955	18.26
5	A	3109	2948	28.75
6	A	3083	2924	19.49
7	A	1546	1466	8.33
8	A	1518	1440	5.83
9	A	1462	1386	75.59
10	A	1363	1293	0.92
11	A	1291	1224	24.19
12	A	1236	1172	0.14
13	A	1181	1120	120.88
14	A	1102	1045	45.21
15	A	1008	955	9.01
16	A	925	877	1.66
17	A	771	731	3.54
18	A	614	582	2.64
19	A	462	438	4.73
20	A	187	177	1.86
21	A	3152	2989	36.82
22	A	3079	2919	37.21
23	A	1504	1427	1.55
24	A	1319	1251	0.70
25	A	1273	1207	0.84
26	A	1264	1199	0.12
27	A	1208	1145	0.00
28	A	1065	1010	10.48
29	A	959	909	6.11
30	A	947	898	0.47
31	A	798	757	1.04
32	A	406	385	54.76
33	A	317	301	67.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.110	0.659	0.000
C2	0.110	-0.447	1.077
C3	0.110	-0.447	-1.077
C4	0.669	-1.403	0.000
O5	-0.867	1.660	0.000
H6	1.069	1.185	0.000
H7	0.680	-0.284	1.995
H8	-0.918	-0.719	1.344
H9	0.680	-0.284	-1.995
H10	-0.918	-0.719	-1.344
H11	1.762	-1.414	0.000
H12	0.310	-2.434	0.000
H13	-1.728	1.223	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5437	1.5437	2.1358	1.3987	1.0938	2.2792	2.1822	2.2792	2.1822	2.6507	3.0990	1.9233
C2	1.5437		2.1537	1.5441	2.5599	2.1782	1.0929	1.0966	3.1285	2.6442	2.1963	2.2684	2.7074
C3	1.5437	2.1537		1.5441	2.5599	2.1782	3.1285	2.6442	1.0929	1.0966	2.1963	2.2684	2.7074
C4	2.1358	1.5441	1.5441		3.4257	2.6188	2.2870	2.1891	2.2870	2.1891	1.0934	1.0919	3.5554
O5	1.3987	2.5599	2.5599	3.4257		1.9930	3.1864	2.7326	3.1864	2.7326	4.0447	4.2591	0.9659
H6	1.0938	2.1782	2.1782	2.6188	1.9930		2.5083	3.0629	2.5083	3.0629	2.6904	3.6979	2.7976
H7	2.2792	1.0929	3.1285	2.2870	3.1864	2.5083		1.7797	3.9900	3.7272	2.5351	2.9558	3.4719
H8	2.1822	1.0966	2.6442	2.1891	2.7326	3.0629	1.7797		3.7272	2.6880	3.0779	2.5008	2.4969
H9	2.2792	3.1285	1.0929	2.2870	3.1864	2.5083	3.9900	3.7272		1.7797	2.5351	2.9558	3.4719
H10	2.1822	2.6442	1.0966	2.1891	2.7326	3.0629	3.7272	2.6880	1.7797		3.0779	2.5008	2.4969
H11	2.6507	2.1963	2.1963	1.0934	4.0447	2.6904	2.5351	3.0779	2.5351	3.0779		1.7746	4.3748
H12	3.0990	2.2684	2.2684	1.0919	4.2591	3.6979	2.9558	2.5008	2.9558	2.5008	1.7746		4.1864
H13	1.9233	2.7074	2.7074	3.5554	0.9659	2.7976	3.4719	2.4969	3.4719	2.4969	4.3748	4.1864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.525	C1	C2	H7	118.639
C1	C2	H8	110.336	C1	C3	C4	87.525
C1	C3	H9	118.639	C1	C3	H10	110.336
C1	O5	H13	107.438	C2	C1	C3	88.466
C2	C1	O5	120.843	C2	C1	H6	110.180
C2	C4	C3	88.433	C2	C4	H11	111.611
C2	C4	H12	117.728	C3	C1	O5	120.843
C3	C1	H6	110.180	C3	C4	H11	111.611
C3	C4	H12	117.728	C4	C2	H7	119.296
C4	C2	H8	110.844	C4	C3	H9	119.296
C4	C3	H10	110.844	O5	C1	H6	105.533
H7	C2	H8	108.742	H9	C3	H10	108.742
H11	C4	H12	108.598

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: mPW1PW91/6-31G*

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	0.116
2	C	-0.359
3	C	-0.359
4	C	-0.347
5	O	-0.631
6	H	0.171
7	H	0.174
8	H	0.158
9	H	0.174
10	H	0.158
11	H	0.176
12	H	0.172
13	H	0.398

	x	y	z	Total
	-0.367	-1.583	0.000	1.625
CHELPG
AIM
ESP

	x	y	z
x	6.508	-0.318	0.000
y	-0.318	6.458	0.000
z	0.000	0.000	6.310

<r²>	108.398
(<r²>)^1/2	10.411

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)