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	hartrees
Energy at 0K	-232.411620
Energy at 298.15K	-232.421323
Nuclear repulsion energy	184.949947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3862	3701	20.78
2	A	3159	3027	56.70
3	A	3140	3009	21.68
4	A	3103	2973	14.67
5	A	3095	2966	30.59
6	A	3073	2945	17.70
7	A	1506	1443	10.08
8	A	1474	1413	5.36
9	A	1430	1371	67.63
10	A	1327	1272	1.21
11	A	1264	1212	25.63
12	A	1209	1158	0.30
13	A	1162	1114	119.80
14	A	1083	1038	36.09
15	A	998	957	10.85
16	A	912	874	1.64
17	A	759	727	3.44
18	A	612	586	2.92
19	A	457	438	3.97
20	A	177	170	1.47
21	A	3140	3009	34.97
22	A	3069	2941	43.99
23	A	1462	1401	3.40
24	A	1289	1236	0.09
25	A	1243	1191	0.31
26	A	1238	1186	0.17
27	A	1186	1136	0.06
28	A	1058	1014	7.62
29	A	946	907	4.29
30	A	938	899	0.15
31	A	783	750	0.62
32	A	401	384	36.89
33	A	302	289	67.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.117	0.660	0.000
C2	0.117	-0.443	1.079
C3	0.117	-0.443	-1.079
C4	0.655	-1.411	0.000
O5	-0.872	1.656	0.000
H6	1.073	1.197	0.000
H7	0.704	-0.279	1.990
H8	-0.913	-0.703	1.362
H9	0.704	-0.279	-1.990
H10	-0.913	-0.703	-1.362
H11	1.751	-1.449	0.000
H12	0.269	-2.435	0.000
H13	-1.733	1.227	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5431	1.5431	2.1397	1.4039	1.0972	2.2773	2.1842	2.2773	2.1842	2.6677	3.0989	1.9352
C2	1.5431		2.1586	1.5466	2.5592	2.1841	1.0959	1.0990	3.1294	2.6619	2.2015	2.2710	2.7162
C3	1.5431	2.1586		1.5466	2.5592	2.1841	3.1294	2.6619	1.0959	1.0990	2.2015	2.2710	2.7162
C4	2.1397	1.5466	1.5466		3.4266	2.6416	2.2902	2.1944	2.2902	2.1944	1.0962	1.0948	3.5590
O5	1.4039	2.5592	2.5592	3.4266		1.9991	3.1920	2.7239	3.1920	2.7239	4.0647	4.2477	0.9618
H6	1.0972	2.1841	2.1841	2.6416	1.9991		2.5053	3.0675	2.5053	3.0675	2.7314	3.7206	2.8068
H7	2.2773	1.0959	3.1294	2.2902	3.1920	2.5053		1.7856	3.9804	3.7453	2.5350	2.9665	3.4883
H8	2.1842	1.0990	2.6619	2.1944	2.7239	3.0675	1.7856		3.7453	2.7231	3.0833	2.5005	2.5004
H9	2.2773	3.1294	1.0959	2.2902	3.1920	2.5053	3.9804	3.7453		1.7856	2.5350	2.9665	3.4883
H10	2.1842	2.6619	1.0990	2.1944	2.7239	3.0675	3.7453	2.7231	1.7856		3.0833	2.5005	2.5004
H11	2.6677	2.2015	2.2015	1.0962	4.0647	2.7314	2.5350	3.0833	2.5350	3.0833		1.7803	4.3933
H12	3.0989	2.2710	2.2710	1.0948	4.2477	3.7206	2.9665	2.5005	2.9665	2.5005	1.7803		4.1742
H13	1.9352	2.7162	2.7162	3.5590	0.9618	2.8068	3.4883	2.5004	3.4883	2.5004	4.3933	4.1742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.662	C1	C2	H7	118.315
C1	C2	H8	110.398	C1	C3	C4	87.662
C1	C3	H9	118.315	C1	C3	H10	110.398
C1	O5	H13	108.316	C2	C1	C3	88.767
C2	C1	O5	120.477	C2	C1	H6	110.490
C2	C4	C3	88.510	C2	C4	H11	111.688
C2	C4	H12	117.561	C3	C1	O5	120.477
C3	C1	H6	110.490	C3	C4	H11	111.688
C3	C4	H12	117.561	C4	C2	H7	119.166
C4	C2	H8	110.952	C4	C3	H9	119.166
C4	C3	H10	110.952	O5	C1	H6	105.463
H7	C2	H8	108.889	H9	C3	H10	108.889
H11	C4	H12	108.698

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.944
2	C	0.648
3	C	0.648
4	C	0.789
5	O	-0.568
6	H	-0.458
7	H	-0.321
8	H	-0.373
9	H	-0.321
10	H	-0.373
11	H	-0.364
12	H	-0.340
13	H	0.087

	x	y	z	Total
	-0.189	-1.658	0.000	1.668
CHELPG
AIM
ESP

	x	y	z
x	7.518	-0.573	0.000
y	-0.573	8.077	0.000
z	0.000	0.000	7.972

<r²>	115.686
(<r²>)^1/2	10.756

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)