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	hartrees
Energy at 0K	-232.358811
Energy at 298.15K	-232.368517
Nuclear repulsion energy	184.931056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3843	3683	10.71
2	A	3148	3017	54.63
3	A	3130	3000	20.29
4	A	3089	2960	21.38
5	A	3086	2957	29.08
6	A	3062	2934	17.50
7	A	1521	1458	7.86
8	A	1494	1432	5.66
9	A	1440	1380	71.14
10	A	1345	1289	0.75
11	A	1274	1221	22.78
12	A	1220	1169	0.15
13	A	1164	1116	124.23
14	A	1086	1041	45.70
15	A	996	955	9.94
16	A	914	876	1.34
17	A	762	730	3.47
18	A	608	583	2.67
19	A	459	440	4.48
20	A	186	178	1.77
21	A	3130	3000	34.83
22	A	3057	2930	40.20
23	A	1480	1419	1.26
24	A	1301	1246	0.70
25	A	1257	1204	0.66
26	A	1248	1196	0.17
27	A	1193	1144	0.00
28	A	1051	1007	9.90
29	A	948	909	6.22
30	A	935	896	0.45
31	A	789	756	1.10
32	A	404	387	53.72
33	A	316	303	65.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.110	0.660	0.000
C2	0.110	-0.448	1.079
C3	0.110	-0.448	-1.079
C4	0.668	-1.406	0.000
O5	-0.867	1.664	0.000
H6	1.072	1.184	0.000
H7	0.681	-0.286	1.998
H8	-0.919	-0.720	1.347
H9	0.681	-0.286	-1.998
H10	-0.919	-0.720	-1.347
H11	1.763	-1.419	0.000
H12	0.309	-2.437	0.000
H13	-1.728	1.229	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5466	1.5466	2.1396	1.4012	1.0955	2.2829	2.1853	2.2829	2.1853	2.6552	3.1037	1.9246
C2	1.5466		2.1577	1.5465	2.5652	2.1805	1.0937	1.0973	3.1332	2.6488	2.1989	2.2715	2.7125
C3	1.5466	2.1577		1.5465	2.5652	2.1805	3.1332	2.6488	1.0937	1.0973	2.1989	2.2715	2.7125
C4	2.1396	1.5465	1.5465		3.4321	2.6214	2.2900	2.1916	2.2900	2.1916	1.0943	1.0926	3.5617
O5	1.4012	2.5652	2.5652	3.4321		1.9976	3.1922	2.7381	3.1922	2.7381	4.0517	4.2665	0.9644
H6	1.0955	2.1805	2.1805	2.6214	1.9976		2.5113	3.0662	2.5113	3.0662	2.6930	3.7014	2.8006
H7	2.2829	1.0937	3.1332	2.2900	3.1922	2.5113		1.7804	3.9953	3.7326	2.5383	2.9592	3.4772
H8	2.1853	1.0973	2.6488	2.1916	2.7381	3.0662	1.7804		3.7326	2.6937	3.0808	2.5043	2.5034
H9	2.2829	3.1332	1.0937	2.2900	3.1922	2.5113	3.9953	3.7326		1.7804	2.5383	2.9592	3.4772
H10	2.1853	2.6488	1.0973	2.1916	2.7381	3.0662	3.7326	2.6937	1.7804		3.0808	2.5043	2.5034
H11	2.6552	2.1989	2.1989	1.0943	4.0517	2.6930	2.5383	3.0808	2.5383	3.0808		1.7753	4.3813
H12	3.1037	2.2715	2.2715	1.0926	4.2665	3.7014	2.9592	2.5043	2.9592	2.5043	1.7753		4.1943
H13	1.9246	2.7125	2.7125	3.5617	0.9644	2.8006	3.4772	2.5034	3.4772	2.5034	4.3813	4.1943

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.534	C1	C2	H7	118.678
C1	C2	H8	110.332	C1	C3	C4	87.534
C1	C3	H9	118.678	C1	C3	H10	110.332
C1	O5	H13	107.450	C2	C1	C3	88.462
C2	C1	O5	120.891	C2	C1	H6	110.062
C2	C4	C3	88.466	C2	C4	H11	111.598
C2	C4	H12	117.761	C3	C1	O5	120.891
C3	C1	H6	110.062	C3	C4	H11	111.598
C3	C4	H12	117.761	C4	C2	H7	119.312
C4	C2	H8	110.835	C4	C3	H9	119.312
C4	C3	H10	110.835	O5	C1	H6	105.629
H7	C2	H8	108.700	H9	C3	H10	108.700
H11	C4	H12	108.540

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: B3PW91/6-31G**

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	0.149
2	C	-0.265
3	C	-0.265
4	C	-0.260
5	O	-0.548
6	H	0.129
7	H	0.128
8	H	0.117
9	H	0.128
10	H	0.117
11	H	0.134
12	H	0.126
13	H	0.309

	x	y	z	Total
	-0.370	-1.550	0.000	1.594
CHELPG
AIM
ESP

	x	y	z
x	6.637	-0.326	0.000
y	-0.326	6.591	0.000
z	0.000	0.000	6.445

<r²>	108.838
(<r²>)^1/2	10.433

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: B3PW91/6-31G**

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)