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	hartrees
Energy at 0K	-232.337723
Energy at 298.15K	-232.347411
Nuclear repulsion energy	185.407968

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3860	3693	18.77
2	A	3155	3018	53.32
3	A	3138	3001	22.27
4	A	3102	2968	15.35
5	A	3092	2958	31.52
6	A	3067	2934	20.80
7	A	1513	1447	9.14
8	A	1484	1420	6.17
9	A	1425	1363	68.41
10	A	1321	1264	3.29
11	A	1269	1214	26.55
12	A	1209	1157	0.28
13	A	1161	1111	123.90
14	A	1079	1032	49.57
15	A	997	954	12.76
16	A	917	878	2.34
17	A	763	729	3.96
18	A	602	576	2.92
19	A	457	437	5.19
20	A	189	180	2.06
21	A	3137	3001	40.02
22	A	3064	2931	40.84
23	A	1471	1407	2.57
24	A	1295	1238	0.10
25	A	1250	1195	0.52
26	A	1242	1188	0.34
27	A	1188	1136	0.04
28	A	1057	1011	8.97
29	A	949	908	5.30
30	A	937	897	0.15
31	A	790	755	0.94
32	A	401	383	45.51
33	A	301	288	78.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.108	0.653	0.000
C2	0.108	-0.449	1.074
C3	0.108	-0.449	-1.074
C4	0.686	-1.393	0.000
O5	-0.875	1.655	0.000
H6	1.064	1.183	0.000
H7	0.665	-0.281	1.998
H8	-0.920	-0.734	1.326
H9	0.665	-0.281	-1.998
H10	-0.920	-0.734	-1.326
H11	1.779	-1.379	0.000
H12	0.350	-2.431	0.000
H13	-1.741	1.234	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5389	1.5389	2.1266	1.4031	1.0931	2.2748	2.1769	2.2748	2.1769	2.6309	3.0938	1.9373
C2	1.5389		2.1480	1.5426	2.5584	2.1752	1.0920	1.0957	3.1266	2.6264	2.1933	2.2674	2.7204
C3	1.5389	2.1480		1.5426	2.5584	2.1752	3.1266	2.6264	1.0920	1.0957	2.1933	2.2674	2.7204
C4	2.1266	1.5426	1.5426		3.4246	2.6039	2.2868	2.1847	2.2868	2.1847	1.0927	1.0909	3.5762
O5	1.4031	2.5584	2.5584	3.4246		1.9949	3.1796	2.7329	3.1796	2.7329	4.0305	4.2658	0.9632
H6	1.0931	2.1752	2.1752	2.6039	1.9949		2.5088	3.0609	2.5088	3.0609	2.6600	3.6841	2.8048
H7	2.2748	1.0920	3.1266	2.2868	3.1796	2.5088		1.7799	3.9958	3.7104	2.5373	2.9520	3.4745
H8	2.1769	1.0957	2.6264	2.1847	2.7329	3.0609	1.7799		3.7104	2.6525	3.0753	2.5004	2.5107
H9	2.2748	3.1266	1.0920	2.2868	3.1796	2.5088	3.9958	3.7104		1.7799	2.5373	2.9520	3.4745
H10	2.1769	2.6264	1.0957	2.1847	2.7329	3.0609	3.7104	2.6525	1.7799		3.0753	2.5004	2.5107
H11	2.6309	2.1933	2.1933	1.0927	4.0305	2.6600	2.5373	3.0753	2.5373	3.0753		1.7743	4.3830
H12	3.0938	2.2674	2.2674	1.0909	4.2658	3.6841	2.9520	2.5004	2.9520	2.5004	1.7743		4.2191
H13	1.9373	2.7204	2.7204	3.5762	0.9632	2.8048	3.4745	2.5107	3.4745	2.5107	4.3830	4.2191

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.277	C1	C2	H7	118.698
C1	C2	H8	110.303	C1	C3	C4	87.277
C1	C3	H9	118.698	C1	C3	H10	110.303
C1	O5	H13	108.480	C2	C1	C3	88.518
C2	C1	O5	120.758	C2	C1	H6	110.321
C2	C4	C3	88.247	C2	C4	H11	111.528
C2	C4	H12	117.830	C3	C1	O5	120.758
C3	C1	H6	110.321	C3	C4	H11	111.528
C3	C4	H12	117.830	C4	C2	H7	119.465
C4	C2	H8	110.655	C4	C3	H9	119.465
C4	C3	H10	110.655	O5	C1	H6	105.428
H7	C2	H8	108.895	H9	C3	H10	108.895
H11	C4	H12	108.689

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: B1B95/6-31+G**

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	-0.010
2	C	-0.347
3	C	-0.347
4	C	-0.240
5	O	-0.491
6	H	0.159
7	H	0.159
8	H	0.153
9	H	0.159
10	H	0.153
11	H	0.164
12	H	0.157
13	H	0.331

	x	y	z	Total
	-0.238	-1.786	0.000	1.802
CHELPG
AIM
ESP

	x	y	z
x	7.148	-0.511	0.000
y	-0.511	7.523	0.000
z	0.000	0.000	7.454

<r²>	115.314
(<r²>)^1/2	10.738

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)