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	hartrees
Energy at 0K	-232.370293
Energy at 298.15K	-232.379884
HF Energy	-232.370293
Nuclear repulsion energy	184.006599

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3722	3668	10.17
2	A'	3073	3028	74.72
3	A'	3054	3010	21.35
4	A'	3021	2977	17.75
5	A'	3014	2970	36.74
6	A'	2992	2949	19.09
7	A'	1484	1463	6.14
8	A'	1463	1442	5.26
9	A'	1410	1390	53.43
10	A'	1307	1288	1.88
11	A'	1233	1215	21.41
12	A'	1191	1174	0.50
13	A'	1086	1070	124.21
14	A'	1068	1052	46.39
15	A'	950	936	17.16
16	A'	884	871	0.12
17	A'	737	726	3.95
18	A'	598	589	3.56
19	A'	453	446	4.20
20	A'	171	169	1.59
21	A"	3054	3010	45.15
22	A"	2988	2945	50.94
23	A"	1447	1426	1.79
24	A"	1264	1245	0.06
25	A"	1226	1208	0.33
26	A"	1217	1199	0.30
27	A"	1158	1141	0.08
28	A"	1014	1000	6.05
29	A"	920	907	8.29
30	A"	889	876	0.01
31	A"	776	765	0.44
32	A"	397	391	49.31
33	A"	303	299	61.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.119	0.663	0.000
C2	0.119	-0.447	1.085
C3	0.119	-0.447	-1.085
C4	0.658	-1.420	0.000
O5	-0.879	1.670	0.000
H6	1.072	1.203	0.000
H7	0.707	-0.285	1.994
H8	-0.910	-0.706	1.367
H9	0.707	-0.285	-1.994
H10	-0.910	-0.706	-1.367
H11	1.752	-1.460	0.000
H12	0.268	-2.442	0.000
H13	-1.739	1.227	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5530	1.5530	2.1526	1.4173	1.0955	2.2850	2.1919	2.2850	2.1919	2.6794	3.1087	1.9415
C2	1.5530		2.1709	1.5545	2.5801	2.1934	1.0943	1.0978	3.1391	2.6723	2.2076	2.2755	2.7264
C3	1.5530	2.1709		1.5545	2.5801	2.1934	3.1391	2.6723	1.0943	1.0978	2.2076	2.2755	2.7264
C4	2.1526	1.5545	1.5545		3.4519	2.6561	2.2948	2.1999	2.2948	2.1999	1.0947	1.0933	3.5718
O5	1.4173	2.5801	2.5801	3.4519		2.0060	3.2116	2.7421	3.2116	2.7421	4.0895	4.2688	0.9677
H6	1.0955	2.1934	2.1934	2.6561	2.0060		2.5148	3.0733	2.5148	3.0733	2.7491	3.7325	2.8112
H7	2.2850	1.0943	3.1391	2.2948	3.2116	2.5148		1.7847	3.9875	3.7535	2.5394	2.9694	3.4995
H8	2.1919	1.0978	2.6723	2.1999	2.7421	3.0733	1.7847		3.7535	2.7345	3.0866	2.5037	2.5090
H9	2.2850	3.1391	1.0943	2.2948	3.2116	2.5148	3.9875	3.7535		1.7847	2.5394	2.9694	3.4995
H10	2.1919	2.6723	1.0978	2.1999	2.7421	3.0733	3.7535	2.7345	1.7847		3.0866	2.5037	2.5090
H11	2.6794	2.2076	2.2076	1.0947	4.0895	2.7491	2.5394	3.0866	2.5394	3.0866		1.7794	4.4060
H12	3.1087	2.2755	2.2755	1.0933	4.2688	3.7325	2.9694	2.5037	2.9694	2.5037	1.7794		4.1820
H13	1.9415	2.7264	2.7264	3.5718	0.9677	2.8112	3.4995	2.5090	3.4995	2.5090	4.4060	4.1820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.691	C1	C2	H7	118.313
C1	C2	H8	110.383	C1	C3	C4	87.691
C1	C3	H9	118.313	C1	C3	H10	110.383
C1	O5	H13	107.484	C2	C1	C3	88.682
C2	C1	O5	120.533	C2	C1	H6	110.636
C2	C4	C3	88.571	C2	C4	H11	111.702
C2	C4	H12	117.439	C3	C1	O5	120.533
C3	C1	H6	110.636	C3	C4	H11	111.702
C3	C4	H12	117.439	C4	C2	H7	119.050
C4	C2	H8	110.906	C4	C3	H9	119.050
C4	C3	H10	110.906	O5	C1	H6	105.215
H7	C2	H8	109.012	H9	C3	H10	109.012
H11	C4	H12	108.832

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: B97D3/TZVP

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	-0.047
2	C	-0.219
3	C	-0.219
4	C	-0.218
5	O	-0.321
6	H	0.104
7	H	0.125
8	H	0.095
9	H	0.125
10	H	0.095
11	H	0.108
12	H	0.123
13	H	0.249

	x	y	z	Total
	-0.248	-1.632	0.000	1.651
CHELPG
AIM
ESP

	x	y	z
x	7.426	-0.502	0.000
y	-0.502	7.791	0.000
z	0.000	0.000	7.666

<r²>	116.795
(<r²>)^1/2	10.807

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)