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	hartrees
Energy at 0K	-232.396118
Energy at 298.15K	-232.405830
Nuclear repulsion energy	185.170937

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3882	3695	20.63
2	A	3164	3012	53.51
3	A	3147	2995	20.55
4	A	3113	2963	13.79
5	A	3101	2952	31.43
6	A	3078	2929	19.98
7	A	1522	1449	9.21
8	A	1494	1422	6.07
9	A	1437	1368	66.99
10	A	1332	1268	2.88
11	A	1278	1217	27.21
12	A	1218	1159	0.10
13	A	1166	1110	129.98
14	A	1087	1035	45.25
15	A	999	951	10.89
16	A	920	875	2.24
17	A	767	730	4.19
18	A	611	581	3.09
19	A	462	440	4.99
20	A	185	176	1.95
21	A	3146	2995	37.03
22	A	3074	2926	42.05
23	A	1481	1409	3.16
24	A	1304	1241	0.05
25	A	1260	1199	0.55
26	A	1251	1191	0.37
27	A	1198	1140	0.07
28	A	1061	1010	9.29
29	A	954	908	6.05
30	A	941	896	0.00
31	A	795	756	0.95
32	A	403	383	43.94
33	A	303	288	82.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.112	0.657	0.000
C2	0.112	-0.446	1.077
C3	0.112	-0.446	-1.077
C4	0.671	-1.403	0.000
O5	-0.873	1.656	0.000
H6	1.067	1.190	0.000
H7	0.685	-0.280	1.993
H8	-0.914	-0.719	1.347
H9	0.685	-0.280	-1.993
H10	-0.914	-0.719	-1.347
H11	1.763	-1.417	0.000
H12	0.308	-2.432	0.000
H13	-1.738	1.234	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5420	1.5420	2.1345	1.4026	1.0934	2.2752	2.1825	2.2752	2.1825	2.6516	3.0957	1.9375
C2	1.5420		2.1546	1.5453	2.5592	2.1793	1.0924	1.0959	3.1273	2.6472	2.1979	2.2680	2.7213
C3	1.5420	2.1546		1.5453	2.5592	2.1793	3.1273	2.6472	1.0924	1.0959	2.1979	2.2680	2.7213
C4	2.1345	1.5453	1.5453		3.4262	2.6231	2.2873	2.1898	2.2873	2.1898	1.0929	1.0913	3.5712
O5	1.4026	2.5592	2.5592	3.4262		1.9946	3.1849	2.7312	3.1849	2.7312	4.0490	4.2554	0.9623
H6	1.0934	2.1793	2.1793	2.6231	1.9946		2.5055	3.0636	2.5055	3.0636	2.6990	3.7010	2.8047
H7	2.2752	1.0924	3.1273	2.2873	3.1849	2.5055		1.7794	3.9852	3.7291	2.5353	2.9572	3.4829
H8	2.1825	1.0959	2.6472	2.1898	2.7312	3.0636	1.7794		3.7291	2.6950	3.0779	2.4989	2.5118
H9	2.2752	3.1273	1.0924	2.2873	3.1849	2.5055	3.9852	3.7291		1.7794	2.5353	2.9572	3.4829
H10	2.1825	2.6472	1.0959	2.1898	2.7312	3.0636	3.7291	2.6950	1.7794		3.0779	2.4989	2.5118
H11	2.6516	2.1979	2.1979	1.0929	4.0490	2.6990	2.5353	3.0779	2.5353	3.0779		1.7742	4.3918
H12	3.0957	2.2680	2.2680	1.0913	4.2554	3.7010	2.9572	2.4989	2.9572	2.4989	1.7742		4.1986
H13	1.9375	2.7213	2.7213	3.5712	0.9623	2.8047	3.4829	2.5118	3.4829	2.5118	4.3918	4.1986

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.476	C1	C2	H7	118.458
C1	C2	H8	110.518	C1	C3	C4	87.476
C1	C3	H9	118.458	C1	C3	H10	110.518
C1	O5	H13	108.592	C2	C1	C3	88.635
C2	C1	O5	120.633	C2	C1	H6	110.410
C2	C4	C3	88.397	C2	C4	H11	111.691
C2	C4	H12	117.644	C3	C1	O5	120.633
C3	C1	H6	110.410	C3	C4	H11	111.691
C3	C4	H12	117.644	C4	C2	H7	119.267
C4	C2	H8	110.859	C4	C3	H9	119.267
C4	C3	H10	110.859	O5	C1	H6	105.418
H7	C2	H8	108.802	H9	C3	H10	108.802
H11	C4	H12	108.638

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: mPW1PW91/6-31+G**

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	-0.027
2	C	-0.367
3	C	-0.367
4	C	-0.254
5	O	-0.485
6	H	0.167
7	H	0.168
8	H	0.162
9	H	0.168
10	H	0.162
11	H	0.173
12	H	0.166
13	H	0.334

	x	y	z	Total
	-0.244	-1.792	0.000	1.809
CHELPG
AIM
ESP

	x	y	z
x	7.071	-0.503	0.000
y	-0.503	7.482	0.000
z	0.000	0.000	7.412

<r²>	109.514
(<r²>)^1/2	10.465

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)