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	hartrees
Energy at 0K	-43.302639
Energy at 298.15K	-43.312266
Nuclear repulsion energy	101.950250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3648	3555	7.66
2	A	3103	3024	126.71
3	A	3085	3006	7.73
4	A	3063	2985	9.14
5	A	3028	2951	38.29
6	A	3007	2930	34.20
7	A	1522	1483	6.00
8	A	1505	1466	5.59
9	A	1416	1380	38.65
10	A	1314	1281	2.81
11	A	1266	1233	18.41
12	A	1209	1178	0.77
13	A	1103	1075	76.49
14	A	1074	1047	84.04
15	A	954	929	19.36
16	A	895	872	3.64
17	A	754	735	8.89
18	A	614	598	4.76
19	A	434	423	5.81
20	A	158	154	2.24
21	A	3080	3001	44.67
22	A	3001	2924	64.57
23	A	1490	1452	5.18
24	A	1298	1265	0.47
25	A	1269	1237	0.10
26	A	1244	1212	0.71
27	A	1192	1162	0.03
28	A	1042	1016	12.14
29	A	942	918	10.96
30	A	918	895	1.95
31	A	793	773	0.58
32	A	378	368	75.21
33	A	309	301	82.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.148	0.672	0.000
C2	0.148	-0.445	1.103
C3	0.148	-0.445	-1.103
C4	0.644	-1.456	0.000
O5	-0.897	1.688	0.000
H6	1.079	1.249	0.000
H7	0.776	-0.287	1.987
H8	-0.876	-0.675	1.432
H9	0.776	-0.287	-1.987
H10	-0.876	-0.675	-1.432
H11	1.736	-1.564	0.000
H12	0.192	-2.454	0.000
H13	-1.780	1.261	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5702	1.5702	2.1856	1.4573	1.0948	2.2939	2.2170	2.2939	2.2170	2.7431	3.1263	2.0161
C2	1.5702		2.2060	1.5764	2.6189	2.2254	1.0957	1.0999	3.1568	2.7433	2.2339	2.2919	2.8011
C3	1.5702	2.2060		1.5764	2.6189	2.2254	3.1568	2.7433	1.0957	1.0999	2.2339	2.2919	2.8011
C4	2.1856	1.5764	1.5764		3.5016	2.7397	2.3088	2.2294	2.3088	2.2294	1.0967	1.0951	3.6417
O5	1.4573	2.6189	2.6189	3.5016		2.0241	3.2631	2.7632	3.2631	2.7632	4.1845	4.2824	0.9807
H6	1.0948	2.2254	2.2254	2.7397	2.0241		2.5293	3.0941	2.5293	3.0941	2.8891	3.8071	2.8589
H7	2.2939	1.0957	3.1568	2.3088	3.2631	2.5293		1.7858	3.9732	3.8164	2.5493	2.9969	3.5888
H8	2.2170	1.0999	2.7433	2.2294	2.7632	3.0941	1.7858		3.8164	2.8631	3.1081	2.5204	2.5724
H9	2.2939	3.1568	1.0957	2.3088	3.2631	2.5293	3.9732	3.8164		1.7858	2.5493	2.9969	3.5888
H10	2.2170	2.7433	1.0999	2.2294	2.7632	3.0941	3.8164	2.8631	1.7858		3.1081	2.5204	2.5724
H11	2.7431	2.2339	2.2339	1.0967	4.1845	2.8891	2.5493	3.1081	2.5493	3.1081		1.7810	4.5106
H12	3.1263	2.2919	2.2919	1.0951	4.2824	3.8071	2.9969	2.5204	2.9969	2.5204	1.7810		4.2060
H13	2.0161	2.8011	2.8011	3.6417	0.9807	2.8589	3.5888	2.5724	3.5888	2.5724	4.5106	4.2060

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.991	C1	C2	H7	117.638
C1	C2	H8	111.034	C1	C3	C4	87.991
C1	C3	H9	117.638	C1	C3	H10	111.034
C1	O5	H13	110.033	C2	C1	C3	89.250
C2	C1	O5	119.731	C2	C1	H6	112.010
C2	C4	C3	88.804	C2	C4	H11	112.128
C2	C4	H12	117.017	C3	C1	O5	119.731
C3	C1	H6	112.010	C3	C4	H11	112.128
C3	C4	H12	117.017	C4	C2	H7	118.442
C4	C2	H8	111.580	C4	C3	H9	118.442
C4	C3	H10	111.580	O5	C1	H6	104.054
H7	C2	H8	108.855	H9	C3	H10	108.855
H11	C4	H12	108.701

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: B3LYP/CEP-121G

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	0.060
2	C	-0.314
3	C	-0.314
4	C	-0.234
5	O	-0.449
6	H	0.135
7	H	0.144
8	H	0.117
9	H	0.144
10	H	0.117
11	H	0.138
12	H	0.136
13	H	0.318

	x	y	z	Total
	-0.174	-2.088	0.000	2.095
CHELPG
AIM
ESP

	x	y	z
x	7.213	-0.416	0.000
y	-0.416	7.287	0.000
z	0.000	0.000	7.102

<r²>	96.815
(<r²>)^1/2	9.839

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)