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	hartrees
Energy at 0K	-231.009489
Energy at 298.15K	-231.019013
HF Energy	-231.009489
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3392	3335	3.10
2	A'	3116	3063	58.25
3	A'	3096	3043	11.49
4	A'	3052	3000	17.85
5	A'	3045	2993	26.77
6	A'	3024	2972	16.59
7	A'	1519	1493	3.85
8	A'	1503	1477	8.29
9	A'	1400	1376	44.29
10	A'	1343	1321	0.44
11	A'	1228	1207	22.09
12	A'	1210	1190	3.31
13	A'	1079	1061	42.68
14	A'	1054	1036	102.36
15	A'	930	915	13.97
16	A'	873	858	1.12
17	A'	722	709	4.56
18	A'	596	586	2.64
19	A'	425	418	4.95
20	A'	158	155	1.95
21	A"	3096	3044	26.83
22	A"	3018	2967	39.65
23	A"	1485	1460	3.31
24	A"	1282	1261	0.08
25	A"	1248	1227	0.97
26	A"	1234	1213	0.10
27	A"	1160	1140	0.14
28	A"	1013	995	3.04
29	A"	904	888	20.05
30	A"	865	850	1.53
31	A"	768	755	1.57
32	A"	397	390	102.44
33	A"	315	310	24.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.118	0.672	0.000
C2	0.118	-0.462	1.104
C3	0.118	-0.462	-1.104
C4	0.659	-1.449	0.000
O5	-0.876	1.717	0.000
H6	1.086	1.188	0.000
H7	0.719	-0.300	2.005
H8	-0.919	-0.718	1.370
H9	0.719	-0.300	-2.005
H10	-0.919	-0.718	-1.370
H11	1.756	-1.476	0.000
H12	0.252	-2.465	0.000
H13	-1.765	1.258	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5827	1.5827	2.1895	1.4418	1.0970	2.3082	2.2105	2.3082	2.2105	2.7021	3.1403	1.9718
C2	1.5827		2.2081	1.5771	2.6367	2.2086	1.0952	1.1005	3.1709	2.6950	2.2209	2.2913	2.7786
C3	1.5827	2.2081		1.5771	2.6367	2.2086	3.1709	2.6950	1.0952	1.1005	2.2209	2.2913	2.7786
C4	2.1895	1.5771	1.5771		3.5186	2.6715	2.3119	2.2141	2.3119	2.2141	1.0971	1.0945	3.6339
O5	1.4418	2.6367	2.6367	3.5186		2.0323	3.2608	2.7945	3.2608	2.7945	4.1382	4.3312	1.0002
H6	1.0970	2.2086	2.2086	2.6715	2.0323		2.5239	3.0873	2.5239	3.0873	2.7473	3.7471	2.8520
H7	2.3082	1.0952	3.1709	2.3119	3.2608	2.5239		1.8054	4.0105	3.7751	2.5457	2.9876	3.5522
H8	2.2105	1.1005	2.6950	2.2141	2.7945	3.0873	1.8054		3.7751	2.7409	3.0995	2.5098	2.5495
H9	2.3082	3.1709	1.0952	2.3119	3.2608	2.5239	4.0105	3.7751		1.8054	2.5457	2.9876	3.5522
H10	2.2105	2.6950	1.1005	2.2141	2.7945	3.0873	3.7751	2.7409	1.8054		3.0995	2.5098	2.5495
H11	2.7021	2.2209	2.2209	1.0971	4.1382	2.7473	2.5457	3.0995	2.5457	3.0995		1.8000	4.4581
H12	3.1403	2.2913	2.2913	1.0945	4.3312	3.7471	2.9876	2.5098	2.9876	2.5098	1.8000		4.2341
H13	1.9718	2.7786	2.7786	3.6339	1.0002	2.8520	3.5522	2.5495	3.5522	2.5495	4.4581	4.2341

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	88.163	C1	C2	H7	118.425
C1	C2	H8	109.774	C1	C3	C4	88.163
C1	C3	H9	118.425	C1	C3	H10	109.774
C1	O5	H13	108.646	C2	C1	C3	88.451
C2	C1	O5	121.210	C2	C1	H6	109.537
C2	C4	C3	88.699	C2	C4	H11	111.258
C2	C4	H12	117.474	C3	C1	O5	121.210
C3	C1	H6	109.537	C3	C4	H11	111.258
C3	C4	H12	117.474	C4	C2	H7	118.781
C4	C2	H8	110.622	C4	C3	H9	118.781
C4	C3	H10	110.622	O5	C1	H6	105.870
H7	C2	H8	109.476	H9	C3	H10	109.476
H11	C4	H12	109.356

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: B97D3/3-21G

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	0.024
2	C	-0.411
3	C	-0.411
4	C	-0.405
5	O	-0.534
6	H	0.219
7	H	0.197
8	H	0.194
9	H	0.197
10	H	0.194
11	H	0.208
12	H	0.198
13	H	0.329

	x	y	z	Total
	-0.417	-1.597	0.000	1.651
CHELPG
AIM
ESP

	x	y	z
x	6.440	-0.394	0.000
y	-0.394	6.361	0.000
z	0.000	0.000	6.037

<r²>	119.436
(<r²>)^1/2	10.929

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: B97D3/3-21G

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)