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	hartrees
Energy at 0K	-230.146685
Energy at 298.15K	-230.156430
HF Energy	-229.665251
Nuclear repulsion energy	181.537103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3502	3343	2.90
2	A	3205	3059	38.47
3	A	3188	3043	9.91
4	A	3147	3004	14.33
5	A	3133	2990	19.04
6	A	3107	2965	13.44
7	A	1591	1518	2.55
8	A	1578	1507	8.76
9	A	1442	1376	40.90
10	A	1389	1325	1.92
11	A	1289	1230	22.08
12	A	1260	1203	1.09
13	A	1134	1082	13.32
14	A	1091	1042	127.00
15	A	960	916	12.47
16	A	911	870	1.70
17	A	752	717	4.83
18	A	610	582	2.52
19	A	446	426	5.41
20	A	199	190	2.77
21	A	3187	3042	21.74
22	A	3103	2962	22.12
23	A	1561	1490	2.61
24	A	1348	1287	0.00
25	A	1310	1250	1.05
26	A	1290	1231	0.01
27	A	1216	1161	0.16
28	A	1048	1000	3.73
29	A	935	892	20.71
30	A	882	842	0.11
31	A	811	774	1.34
32	A	396	378	108.53
33	A	333	317	28.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.108	0.667	0.000
C2	0.108	-0.467	1.101
C3	0.108	-0.467	-1.101
C4	0.703	-1.431	0.000
O5	-0.890	1.713	0.000
H6	1.074	1.177	0.000
H7	0.673	-0.299	2.019
H8	-0.925	-0.753	1.330
H9	0.673	-0.299	-2.019
H10	-0.925	-0.753	-1.330
H11	1.795	-1.390	0.000
H12	0.362	-2.467	0.000
H13	-1.777	1.266	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5800	1.5800	2.1809	1.4465	1.0924	2.3079	2.2024	2.3079	2.2024	2.6604	3.1438	1.9786
C2	1.5800		2.2011	1.5797	2.6384	2.2013	1.0907	1.0963	3.1743	2.6561	2.2158	2.2967	2.7874
C3	1.5800	2.2011		1.5797	2.6384	2.2013	3.1743	2.6561	1.0907	1.0963	2.2158	2.2967	2.7874
C4	2.1809	1.5797	1.5797		3.5254	2.6345	2.3148	2.2089	2.3148	2.2089	1.0929	1.0901	3.6646
O5	1.4465	2.6384	2.6384	3.5254		2.0367	3.2507	2.8018	3.2507	2.8018	4.1043	4.3635	0.9934
H6	1.0924	2.2013	2.2013	2.6345	2.0367		2.5326	3.0803	2.5326	3.0803	2.6664	3.7125	2.8531
H7	2.3079	1.0907	3.1743	2.3148	3.2507	2.5326		1.7981	4.0374	3.7375	2.5547	2.9784	3.5393
H8	2.2024	1.0963	2.6561	2.2089	2.8018	3.0803	1.7981		3.7375	2.6591	3.0942	2.5221	2.5631
H9	2.3079	3.1743	1.0907	2.3148	3.2507	2.5326	4.0374	3.7375		1.7981	2.5547	2.9784	3.5393
H10	2.2024	2.6561	1.0963	2.2089	2.8018	3.0803	3.7375	2.6591	1.7981		3.0942	2.5221	2.5631
H11	2.6604	2.2158	2.2158	1.0929	4.1043	2.6664	2.5547	3.0942	2.5547	3.0942		1.7926	4.4520
H12	3.1438	2.2967	2.2967	1.0901	4.3635	3.7125	2.9784	2.5221	2.9784	2.5221	1.7926		4.3022
H13	1.9786	2.7874	2.7874	3.6646	0.9934	2.8531	3.5393	2.5631	3.5393	2.5631	4.4520	4.3022

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.298	C1	C2	H7	118.419
C1	C2	H8	109.429	C1	C3	C4	87.298
C1	C3	H9	118.419	C1	C3	H10	109.429
C1	O5	H13	106.906	C2	C1	C3	88.302
C2	C1	O5	121.268	C2	C1	H6	109.570
C2	C4	C3	88.323	C2	C4	H11	110.691
C2	C4	H12	117.517	C3	C1	O5	121.268
C3	C1	H6	109.570	C3	C4	H11	110.691
C3	C4	H12	117.517	C4	C2	H7	119.054
C4	C2	H8	109.948	C4	C3	H9	119.054
C4	C3	H10	109.948	O5	C1	H6	105.836
H7	C2	H8	110.606	H9	C3	H10	110.606
H11	C4	H12	110.402

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: MP2/3-21G

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	H	0.213	0.065
2	H	0.177	0.037
3	C	-0.371	-0.009
4	H	0.187	0.096
5	H	0.176	0.091
6	C	-0.380	-0.306
7	H	0.164	-0.010
8	C	0.017	0.330
9	H	0.186	0.096
10	H	0.204	0.114
11	C	-0.353	-0.290
12	H	0.338	0.388
13	O	-0.559	-0.603

	x	y	z	Total
	-0.068	1.371	0.918	1.651
CHELPG
AIM
ESP	-0.056	1.354	0.895	1.624

	x	y	z
x	6.267	0.289	-0.194
y	0.289	6.047	-0.038
z	-0.194	-0.038	5.739

<r²>	109.821
(<r²>)^1/2	10.480

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: MP2/3-21G

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)