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	hartrees
Energy at 0K	-231.383863
Energy at 298.15K	-231.393563
HF Energy	-230.847523
Nuclear repulsion energy	181.512003

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3604	3473	4.20
2	A	3117	3003	71.96
3	A	3103	2990	6.81
4	A	3081	2969	8.87
5	A	3049	2938	25.58
6	A	3026	2916	22.11
7	A	1558	1501	2.34
8	A	1546	1490	6.71
9	A	1427	1375	42.77
10	A	1354	1305	2.19
11	A	1290	1243	16.42
12	A	1242	1197	0.03
13	A	1128	1087	9.38
14	A	1093	1053	122.59
15	A	963	928	19.93
16	A	918	885	0.43
17	A	764	736	7.25
18	A	614	592	4.02
19	A	450	434	5.90
20	A	190	183	2.67
21	A	3101	2988	33.24
22	A	3022	2912	28.55
23	A	1532	1476	2.68
24	A	1330	1282	0.23
25	A	1296	1249	0.39
26	A	1273	1226	0.26
27	A	1212	1168	0.00
28	A	1045	1007	10.00
29	A	948	914	13.19
30	A	905	872	0.29
31	A	811	782	0.57
32	A	379	365	81.68
33	A	322	310	84.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.125	0.668	0.000
C2	0.125	-0.454	1.099
C3	0.125	-0.454	-1.099
C4	0.678	-1.440	0.000
O5	-0.908	1.691	0.000
H6	1.069	1.229	0.000
H7	0.715	-0.287	2.011
H8	-0.911	-0.716	1.381
H9	0.715	-0.287	-2.011
H10	-0.911	-0.716	-1.381
H11	1.779	-1.471	0.000
H12	0.293	-2.469	0.000
H13	-1.793	1.268	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5699	1.5699	2.1794	1.4539	1.0987	2.3029	2.2120	2.3029	2.2120	2.7039	3.1418	2.0099
C2	1.5699		2.1973	1.5768	2.6217	2.2203	1.0993	1.1046	3.1694	2.6998	2.2313	2.3019	2.8019
C3	1.5699	2.1973		1.5768	2.6217	2.2203	3.1694	2.6998	1.0993	1.1046	2.2313	2.3019	2.8019
C4	2.1794	1.5768	1.5768		3.5100	2.6975	2.3184	2.2261	2.3184	2.2261	1.1015	1.0989	3.6664
O5	1.4539	2.6217	2.6217	3.5100		2.0312	3.2543	2.7746	3.2543	2.7746	4.1496	4.3303	0.9807
H6	1.0987	2.2203	2.2203	2.6975	2.0312		2.5428	3.0997	2.5428	3.0997	2.7913	3.7788	2.8632
H7	2.3029	1.0993	3.1694	2.3184	3.2543	2.5428		1.7953	4.0217	3.7856	2.5646	2.9975	3.5713
H8	2.2120	1.1046	2.6998	2.2261	2.7746	3.0997	1.7953		3.7856	2.7621	3.1163	2.5361	2.5734
H9	2.3029	3.1694	1.0993	2.3184	3.2543	2.5428	4.0217	3.7856		1.7953	2.5646	2.9975	3.5713
H10	2.2120	2.6998	1.1046	2.2261	2.7746	3.0997	3.7856	2.7621	1.7953		3.1163	2.5361	2.5734
H11	2.7039	2.2313	2.2313	1.1015	4.1496	2.7913	2.5646	3.1163	2.5646	3.1163		1.7904	4.5016
H12	3.1418	2.3019	2.3019	1.0989	4.3303	3.7788	2.9975	2.5361	2.9975	2.5361	1.7904		4.2805
H13	2.0099	2.8019	2.8019	3.6664	0.9807	2.8632	3.5713	2.5734	3.5713	2.5734	4.5016	4.2805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.671	C1	C2	H7	118.187
C1	C2	H8	110.386	C1	C3	C4	87.671
C1	C3	H9	118.187	C1	C3	H10	110.386
C1	O5	H13	109.753	C2	C1	C3	88.821
C2	C1	O5	120.174	C2	C1	H6	111.385
C2	C4	C3	88.332	C2	C4	H11	111.602
C2	C4	H12	117.589	C3	C1	O5	120.174
C3	C1	H6	111.385	C3	C4	H11	111.602
C3	C4	H12	117.589	C4	C2	H7	118.990
C4	C2	H8	111.011	C4	C3	H9	118.990
C4	C3	H10	111.011	O5	C1	H6	104.589
H7	C2	H8	109.095	H9	C3	H10	109.095
H11	C4	H12	108.907

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: QCISD/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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All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: QCISD/6-31G

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)