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	hartrees
Energy at 0K	-231.073048
Energy at 298.15K	-231.082695
Nuclear repulsion energy	182.499946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3520	3377	1.41
2	A	3176	3047	39.97
3	A	3158	3030	10.18
4	A	3115	2989	14.85
5	A	3106	2980	20.92
6	A	3082	2957	13.98
7	A	1543	1481	5.48
8	A	1525	1463	10.36
9	A	1419	1361	44.86
10	A	1369	1314	0.52
11	A	1260	1209	33.59
12	A	1238	1187	0.49
13	A	1126	1080	78.71
14	A	1079	1035	74.78
15	A	965	925	13.63
16	A	901	865	0.59
17	A	747	717	5.87
18	A	608	583	2.67
19	A	435	417	5.33
20	A	170	163	2.25
21	A	3157	3029	22.01
22	A	3078	2953	28.28
23	A	1508	1447	6.01
24	A	1314	1261	0.29
25	A	1280	1228	1.60
26	A	1263	1211	0.00
27	A	1192	1144	0.20
28	A	1041	999	5.19
29	A	941	903	20.86
30	A	903	866	0.39
31	A	786	754	1.90
32	A	401	385	106.97
33	A	327	314	31.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.113	0.666	0.000
C2	0.113	-0.460	1.096
C3	0.113	-0.460	-1.096
C4	0.665	-1.435	0.000
O5	-0.869	1.704	0.000
H6	1.082	1.174	0.000
H7	0.703	-0.296	2.000
H8	-0.919	-0.725	1.356
H9	0.703	-0.296	-2.000
H10	-0.919	-0.725	-1.356
H11	1.759	-1.448	0.000
H12	0.276	-2.455	0.000
H13	-1.762	1.269	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5713	1.5713	2.1729	1.4291	1.0936	2.2968	2.2004	2.2968	2.2004	2.6795	3.1252	1.9694
C2	1.5713		2.1922	1.5678	2.6168	2.1930	1.0917	1.0971	3.1560	2.6740	2.2107	2.2821	2.7759
C3	1.5713	2.1922		1.5678	2.6168	2.1930	3.1560	2.6740	1.0917	1.0971	2.2107	2.2821	2.7759
C4	2.1729	1.5678	1.5678		3.4942	2.6427	2.3018	2.2029	2.3018	2.2029	1.0938	1.0910	3.6337
O5	1.4291	2.6168	2.6168	3.4942		2.0217	3.2366	2.7827	3.2366	2.7827	4.1042	4.3134	0.9923
H6	1.0936	2.1930	2.1930	2.6427	2.0217		2.5113	3.0742	2.5113	3.0742	2.7087	3.7173	2.8448
H7	2.2968	1.0917	3.1560	2.3018	3.2366	2.5113		1.7972	4.0000	3.7524	2.5378	2.9732	3.5395
H8	2.2004	1.0971	2.6740	2.2029	2.7827	3.0742	1.7972		3.7524	2.7127	3.0875	2.5015	2.5551
H9	2.2968	3.1560	1.0917	2.3018	3.2366	2.5113	4.0000	3.7524		1.7972	2.5378	2.9732	3.5395
H10	2.2004	2.6740	1.0971	2.2029	2.7827	3.0742	3.7524	2.7127	1.7972		3.0875	2.5015	2.5551
H11	2.6795	2.2107	2.2107	1.0938	4.1042	2.7087	2.5378	3.0875	2.5378	3.0875		1.7921	4.4474
H12	3.1252	2.2821	2.2821	1.0910	4.3134	3.7173	2.9732	2.5015	2.9732	2.5015	1.7921		4.2449
H13	1.9694	2.7759	2.7759	3.6337	0.9923	2.8448	3.5395	2.5551	3.5395	2.5551	4.4474	4.2449

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.607	C1	C2	H7	118.066
C1	C2	H8	109.822	C1	C3	C4	87.607
C1	C3	H9	118.066	C1	C3	H10	109.822
C1	O5	H13	107.475	C2	C1	C3	88.462
C2	C1	O5	121.346	C2	C1	H6	109.444
C2	C4	C3	88.712	C2	C4	H11	111.063
C2	C4	H12	117.120	C3	C1	O5	121.346
C3	C1	H6	109.444	C3	C4	H11	111.063
C3	C4	H12	117.120	C4	C2	H7	118.782
C4	C2	H8	110.258	C4	C3	H9	118.782
C4	C3	H10	110.258	O5	C1	H6	105.765
H7	C2	H8	110.385	H9	C3	H10	110.385
H11	C4	H12	110.215

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: B3PW91/3-21G*

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
1	C	0.019
2	C	-0.445
3	C	-0.445
4	C	-0.438
5	O	-0.560
6	H	0.237
7	H	0.214
8	H	0.211
9	H	0.214
10	H	0.211
11	H	0.225
12	H	0.215
13	H	0.342

	x	y	z	Total
	-0.437	-1.668	0.000	1.724
CHELPG
AIM
ESP

	x	y	z
x	6.316	-0.346	0.000
y	-0.346	6.159	0.000
z	0.000	0.000	5.902

<r²>	109.416
(<r²>)^1/2	10.460

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: B3PW91/3-21G*

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)