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	hartrees
Energy at 0K	-232.409706
Energy at 298.15K	-232.419201
Nuclear repulsion energy	183.068146

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3647	3636	8.51
2	A	3036	3027	68.58
3	A	3018	3009	22.04
4	A	2987	2978	31.56
5	A	2986	2977	19.36
6	A	2964	2955	15.34
7	A	1472	1468	3.90
8	A	1455	1450	4.70
9	A	1391	1387	54.54
10	A	1291	1287	2.77
11	A	1221	1217	17.35
12	A	1180	1177	0.75
13	A	1064	1061	130.21
14	A	1054	1051	31.53
15	A	933	930	16.26
16	A	867	864	0.01
17	A	727	725	3.30
18	A	593	591	3.53
19	A	438	437	3.71
20	A	161	161	1.31
21	A	3018	3008	41.98
22	A	2960	2951	45.82
23	A	1438	1434	1.46
24	A	1249	1246	0.24
25	A	1219	1216	0.16
26	A	1204	1201	0.28
27	A	1148	1145	0.12
28	A	998	995	5.27
29	A	902	899	8.30
30	A	869	867	0.02
31	A	766	764	0.45
32	A	382	381	41.90
33	A	291	290	57.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.124	0.668	0.000
C2	0.124	-0.447	1.093
C3	0.124	-0.447	-1.093
C4	0.643	-1.438	0.000
O5	-0.880	1.681	0.000
H6	1.076	1.214	0.000
H7	0.729	-0.289	1.992
H8	-0.903	-0.690	1.396
H9	0.729	-0.289	-1.992
H10	-0.903	-0.690	-1.396
H11	1.736	-1.511	0.000
H12	0.225	-2.449	0.000
H13	-1.747	1.239	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5617	1.5617	2.1689	1.4258	1.0965	2.2916	2.2021	2.2916	2.2021	2.7104	3.1191	1.9562
C2	1.5617		2.1856	1.5633	2.5944	2.2040	1.0953	1.0986	3.1477	2.7033	2.2187	2.2829	2.7457
C3	1.5617	2.1856		1.5633	2.5944	2.2040	3.1477	2.7033	1.0953	1.0986	2.2187	2.2829	2.7457
C4	2.1689	1.5633	1.5633		3.4702	2.6864	2.3012	2.2130	2.3012	2.2130	1.0955	1.0941	3.5881
O5	1.4258	2.5944	2.5944	3.4702		2.0104	3.2307	2.7511	3.2307	2.7511	4.1265	4.2752	0.9733
H6	1.0965	2.2040	2.2040	2.6864	2.0104		2.5193	3.0803	2.5193	3.0803	2.8033	3.7601	2.8227
H7	2.2916	1.0953	3.1477	2.3012	3.2307	2.5193		1.7836	3.9844	3.7820	2.5446	2.9813	3.5262
H8	2.2021	1.0986	2.7033	2.2130	2.7511	3.0803	1.7836		3.7820	2.7914	3.0963	2.5133	2.5259
H9	2.2916	3.1477	1.0953	2.3012	3.2307	2.5193	3.9844	3.7820		1.7836	2.5446	2.9813	3.5262
H10	2.2021	2.7033	1.0986	2.2130	2.7511	3.0803	3.7820	2.7914	1.7836		3.0963	2.5133	2.5259
H11	2.7104	2.2187	2.2187	1.0955	4.1265	2.8033	2.5446	3.0963	2.5446	3.0963		1.7780	4.4375
H12	3.1191	2.2829	2.2829	1.0941	4.2752	3.7601	2.9813	2.5133	2.9813	2.5133	1.7780		4.1823
H13	1.9562	2.7457	2.7457	3.5881	0.9733	2.8227	3.5262	2.5259	3.5262	2.5259	4.4375	4.1823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.906	C1	C2	H7	118.130
C1	C2	H8	110.532	C1	C3	C4	87.906
C1	C3	H9	118.130	C1	C3	H10	110.532
C1	O5	H13	107.762	C2	C1	C3	88.814
C2	C1	O5	120.482	C2	C1	H6	110.803
C2	C4	C3	88.699	C2	C4	H11	111.916
C2	C4	H12	117.335	C3	C1	O5	120.482
C3	C1	H6	110.803	C3	C4	H11	111.916
C3	C4	H12	117.335	C4	C2	H7	118.842
C4	C2	H8	111.286	C4	C3	H9	118.842
C4	C3	H10	111.286	O5	C1	H6	104.948
H7	C2	H8	108.783	H9	C3	H10	108.783
H11	C4	H12	108.585

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: BLYP/cc-pVTZ

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	0.114
2	C	-0.166
3	C	-0.166
4	C	-0.151
5	O	-0.336
6	H	0.083
7	H	0.077
8	H	0.062
9	H	0.077
10	H	0.062
11	H	0.077
12	H	0.080
13	H	0.186

	x	y	z	Total
	-0.258	-1.474	0.000	1.496
CHELPG
AIM
ESP

	x	y	z
x	7.566	-0.502	0.000
y	-0.502	7.935	0.000
z	0.000	0.000	7.810

<r²>	113.052
(<r²>)^1/2	10.633

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)