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	hartrees
Energy at 0K	-229.421652
Energy at 298.15K	-229.431146
Nuclear repulsion energy	181.904119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3742	3304	32.19
2	A	3506	3096	2.03
3	A	3496	3087	0.71
4	A	3384	2988	1.69
5	A	3383	2987	1.28
6	A	3371	2976	1.55
7	A	1670	1475	1.30
8	A	1648	1455	1.23
9	A	1597	1410	34.88
10	A	1485	1312	7.84
11	A	1397	1233	0.66
12	A	1323	1168	0.31
13	A	1218	1075	30.17
14	A	1157	1022	16.60
15	A	1076	950	3.60
16	A	961	849	0.07
17	A	827	731	2.16
18	A	670	591	1.54
19	A	444	392	3.16
20	A	141	124	0.75
21	A	3497	3087	0.40
22	A	3369	2975	1.23
23	A	1644	1452	0.35
24	A	1422	1255	0.82
25	A	1368	1208	1.32
26	A	1357	1198	0.56
27	A	1316	1162	0.03
28	A	1132	1000	4.76
29	A	1062	938	0.01
30	A	1027	907	5.96
31	A	841	743	1.60
32	A	432	381	62.00
33	A	351	310	15.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.147	0.686	0.000
C2	0.147	-0.444	1.101
C3	0.147	-0.444	-1.101
C4	0.558	-1.467	0.000
O5	-0.872	1.705	0.000
H6	1.115	1.225	0.000
H7	0.834	-0.313	1.948
H8	-0.866	-0.636	1.484
H9	0.834	-0.313	-1.948
H10	-0.866	-0.636	-1.484
H11	1.639	-1.663	0.000
H12	0.020	-2.426	0.000
H13	-1.729	1.146	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5781	1.5781	2.1924	1.4406	1.1073	2.2947	2.2315	2.2947	2.2315	2.7828	3.1147	1.9318
C2	1.5781		2.2016	1.5578	2.6207	2.2214	1.0987	1.1003	3.1279	2.7833	2.2185	2.2701	2.6949
C3	1.5781	2.2016		1.5578	2.6207	2.2214	3.1279	2.7833	1.0987	1.1003	2.2185	2.2701	2.6949
C4	2.1924	1.5578	1.5578		3.4792	2.7492	2.2809	2.2185	2.2809	2.2185	1.0987	1.0989	3.4730
O5	1.4406	2.6207	2.6207	3.4792		2.0436	3.2829	2.7719	3.2829	2.7719	4.2005	4.2256	1.0228
H6	1.1073	2.2214	2.2214	2.7492	2.0436		2.4977	3.0970	2.4977	3.0970	2.9350	3.8112	2.8447
H7	2.2947	1.0987	3.1279	2.2809	3.2829	2.4977		1.7920	3.8957	3.8441	2.5025	2.9866	3.5351
H8	2.2315	1.1003	2.7833	2.2185	2.7719	3.0970	1.7920		3.8441	2.9689	3.0875	2.4883	2.4752
H9	2.2947	3.1279	1.0987	2.2809	3.2829	2.4977	3.8957	3.8441		1.7920	2.5025	2.9866	3.5351
H10	2.2315	2.7833	1.1003	2.2185	2.7719	3.0970	3.8441	2.9689	1.7920		3.0875	2.4883	2.4752
H11	2.7828	2.2185	2.2185	1.0987	4.2005	2.9350	2.5025	3.0875	2.5025	3.0875		1.7895	4.3859
H12	3.1147	2.2701	2.2701	1.0989	4.2256	3.8112	2.9866	2.4883	2.9866	2.4883	1.7895		3.9776
H13	1.9318	2.6949	2.6949	3.4730	1.0228	2.8447	3.5351	2.4752	3.5351	2.4752	4.3859	3.9776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	88.714	C1	C2	H7	116.886
C1	C2	H8	111.606	C1	C3	C4	88.714
C1	C3	H9	116.886	C1	C3	H10	111.606
C1	O5	H13	101.953	C2	C1	C3	88.462
C2	C1	O5	120.429	C2	C1	H6	110.400
C2	C4	C3	89.925	C2	C4	H11	112.105
C2	C4	H12	116.344	C3	C1	O5	120.429
C3	C1	H6	110.400	C3	C4	H11	112.105
C3	C4	H12	116.344	C4	C2	H7	117.271
C4	C2	H8	112.004	C4	C3	H9	117.271
C4	C3	H10	112.004	O5	C1	H6	105.914
H7	C2	H8	109.155	H9	C3	H10	109.155
H11	C4	H12	109.030

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: B1B95/STO-3G

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	0.022
2	C	-0.156
3	C	-0.156
4	C	-0.147
5	O	-0.249
6	H	0.078
7	H	0.074
8	H	0.069
9	H	0.074
10	H	0.069
11	H	0.076
12	H	0.073
13	H	0.173

	x	y	z	Total
	-0.309	-1.304	0.000	1.340
CHELPG
AIM
ESP

	x	y	z
x	3.795	-0.216	0.000
y	-0.216	3.560	0.000
z	0.000	0.000	3.190

<r²>	117.091
(<r²>)^1/2	10.821

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: B1B95/STO-3G

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)