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	hartrees
Energy at 0K	-231.151397
Energy at 298.15K	-231.161015
Nuclear repulsion energy	182.050102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3466	3345	1.82
2	A	3164	3053	47.04
3	A	3146	3035	10.19
4	A	3108	2999	14.56
5	A	3099	2991	22.79
6	A	3075	2967	14.90
7	A	1550	1496	4.14
8	A	1534	1480	8.19
9	A	1423	1373	45.50
10	A	1367	1319	0.81
11	A	1263	1219	24.82
12	A	1237	1193	0.19
13	A	1110	1071	68.39
14	A	1079	1042	79.13
15	A	952	919	12.31
16	A	892	860	0.57
17	A	742	716	5.31
18	A	612	590	2.65
19	A	431	415	5.48
20	A	159	154	2.08
21	A	3145	3035	23.39
22	A	3070	2962	29.66
23	A	1517	1464	4.30
24	A	1315	1269	0.02
25	A	1283	1238	1.08
26	A	1264	1219	0.01
27	A	1194	1152	0.14
28	A	1037	1001	3.93
29	A	929	896	20.77
30	A	887	856	0.32
31	A	785	758	1.39
32	A	394	380	101.09
33	A	324	313	31.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.121	0.671	0.000
C2	0.121	-0.456	1.101
C3	0.121	-0.456	-1.101
C4	0.648	-1.448	0.000
O5	-0.874	1.705	0.000
H6	1.082	1.190	0.000
H7	0.727	-0.297	1.994
H8	-0.909	-0.704	1.380
H9	0.727	-0.297	-1.994
H10	-0.909	-0.704	-1.380
H11	1.740	-1.496	0.000
H12	0.229	-2.455	0.000
H13	-1.765	1.261	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5758	1.5758	2.1846	1.4344	1.0922	2.2980	2.2042	2.2980	2.2042	2.7051	3.1282	1.9759
C2	1.5758		2.2015	1.5731	2.6213	2.2012	1.0908	1.0959	3.1572	2.6974	2.2166	2.2844	2.7778
C3	1.5758	2.2015		1.5731	2.6213	2.2012	3.1572	2.6974	1.0908	1.0959	2.2166	2.2844	2.7778
C4	2.1846	1.5731	1.5731		3.5015	2.6738	2.3034	2.2099	2.3034	2.2099	1.0925	1.0901	3.6283
O5	1.4344	2.6213	2.6213	3.5015		2.0228	3.2476	2.7766	3.2476	2.7766	4.1322	4.3035	0.9956
H6	1.0922	2.2012	2.2012	2.6738	2.0228		2.5126	3.0755	2.5126	3.0755	2.7649	3.7432	2.8482
H7	2.2980	1.0908	3.1572	2.3034	3.2476	2.5126		1.7945	3.9873	3.7714	2.5370	2.9794	3.5515
H8	2.2042	1.0959	2.6974	2.2099	2.7766	3.0755	1.7945		3.7714	2.7595	3.0900	2.5029	2.5492
H9	2.2980	3.1572	1.0908	2.3034	3.2476	2.5126	3.9873	3.7714		1.7945	2.5370	2.9794	3.5515
H10	2.2042	2.6974	1.0959	2.2099	2.7766	3.0755	3.7714	2.7595	1.7945		3.0900	2.5029	2.5492
H11	2.7051	2.2166	2.2166	1.0925	4.1322	2.7649	2.5370	3.0900	2.5370	3.0900		1.7893	4.4590
H12	3.1282	2.2844	2.2844	1.0901	4.3035	3.7432	2.9794	2.5029	2.9794	2.5029	1.7893		4.2171
H13	1.9759	2.7778	2.7778	3.6283	0.9956	2.8482	3.5515	2.5492	3.5515	2.5492	4.4590	4.2171

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.857	C1	C2	H7	117.887
C1	C2	H8	109.875	C1	C3	C4	87.857
C1	C3	H9	117.887	C1	C3	H10	109.875
C1	O5	H13	107.428	C2	C1	C3	88.620
C2	C1	O5	121.031	C2	C1	H6	109.854
C2	C4	C3	88.812	C2	C4	H11	111.237
C2	C4	H12	116.970	C3	C1	O5	121.031
C3	C1	H6	109.854	C3	C4	H11	111.237
C3	C4	H12	116.970	C4	C2	H7	118.571
C4	C2	H8	110.512	C4	C3	H9	118.571
C4	C3	H10	110.512	O5	C1	H6	105.577
H7	C2	H8	110.302	H9	C3	H10	110.302
H11	C4	H12	110.125

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: B3LYP/3-21G

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	ESP
1	C	0.046	0.062
2	C	-0.397	0.072
3	C	-0.397	-0.111
4	C	-0.388	0.065
5	O	-0.547	0.108
6	H	0.211	-0.257
7	H	0.190	0.007
8	H	0.187	0.332
9	H	0.190	0.076
10	H	0.187	0.124
11	H	0.200	-0.239
12	H	0.190	0.384
13	H	0.328	-0.624

	x	y	z	Total
	-0.398	-1.645	0.000	1.693
CHELPG
AIM
ESP	-0.236	1.156	1.018	1.558

	x	y	z
x	6.325	-0.349	0.000
y	-0.349	6.161	0.000
z	0.000	0.000	5.890

<r²>	117.563
(<r²>)^1/2	10.843

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)