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	hartrees
Energy at 0K	-230.892188
Energy at 298.15K	-230.902094
Nuclear repulsion energy	184.105721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4055	3649	21.96
2	A	3339	3005	112.03
3	A	3315	2984	39.86
4	A	3294	2965	14.22
5	A	3252	2926	39.28
6	A	3231	2908	44.10
7	A	1660	1494	6.30
8	A	1639	1475	6.09
9	A	1537	1384	53.58
10	A	1440	1296	1.11
11	A	1400	1260	21.33
12	A	1326	1193	1.57
13	A	1229	1106	133.89
14	A	1173	1056	65.05
15	A	1036	932	11.33
16	A	979	881	6.65
17	A	829	746	12.65
18	A	678	611	7.28
19	A	477	429	6.09
20	A	165	149	2.59
21	A	3301	2971	35.35
22	A	3227	2904	76.06
23	A	1631	1467	7.55
24	A	1443	1298	0.70
25	A	1414	1272	0.40
26	A	1378	1240	0.34
27	A	1319	1187	0.02
28	A	1152	1037	18.51
29	A	1040	936	10.42
30	A	1001	901	4.15
31	A	871	784	0.99
32	A	405	365	40.27
33	A	306	275	159.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.138	0.667	0.000
C2	0.138	-0.436	1.090
C3	0.138	-0.436	-1.090
C4	0.620	-1.441	0.000
O5	-0.894	1.652	0.000
H6	1.055	1.233	0.000
H7	0.769	-0.281	1.954
H8	-0.867	-0.661	1.431
H9	0.769	-0.281	-1.954
H10	-0.867	-0.661	-1.431
H11	1.695	-1.563	0.000
H12	0.163	-2.419	0.000
H13	-1.774	1.287	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5505	1.5505	2.1619	1.4264	1.0770	2.2612	2.1952	2.2612	2.1952	2.7197	3.0866	2.0104
C2	1.5505		2.1803	1.5590	2.5709	2.1935	1.0805	1.0846	3.1125	2.7230	2.2098	2.2639	2.7951
C3	1.5505	2.1803		1.5590	2.5709	2.1935	3.1125	2.7230	1.0805	1.0846	2.2098	2.2639	2.7951
C4	2.1619	1.5590	1.5590		3.4427	2.7085	2.2771	2.2055	2.2771	2.2055	1.0820	1.0803	3.6290
O5	1.4264	2.5709	2.5709	3.4427		1.9930	3.2118	2.7191	3.2118	2.7191	4.1275	4.2059	0.9528
H6	1.0770	2.1935	2.1935	2.7085	1.9930		2.4880	3.0534	2.4880	3.0534	2.8685	3.7596	2.8293
H7	2.2612	1.0805	3.1125	2.2771	3.2118	2.4880		1.7586	3.9078	3.7781	2.5140	2.9597	3.5695
H8	2.1952	1.0846	2.7230	2.2055	2.7191	3.0534	1.7586		3.7781	2.8612	3.0695	2.4899	2.5813
H9	2.2612	3.1125	1.0805	2.2771	3.2118	2.4880	3.9078	3.7781		1.7586	2.5140	2.9597	3.5695
H10	2.1952	2.7230	1.0846	2.2055	2.7191	3.0534	3.7781	2.8612	1.7586		3.0695	2.4899	2.5813
H11	2.7197	2.2098	2.2098	1.0820	4.1275	2.8685	2.5140	3.0695	2.5140	3.0695		1.7550	4.4896
H12	3.0866	2.2639	2.2639	1.0803	4.2059	3.7596	2.9597	2.4899	2.9597	2.4899	1.7550		4.1819
H13	2.0104	2.7951	2.7951	3.6290	0.9528	2.8293	3.5695	2.5813	3.5695	2.5813	4.4896	4.1819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	88.095	C1	C2	H7	117.393
C1	C2	H8	111.609	C1	C3	C4	88.095
C1	C3	H9	117.393	C1	C3	H10	111.609
C1	O5	H13	113.848	C2	C1	C3	89.354
C2	C1	O5	119.394	C2	C1	H6	111.936
C2	C4	C3	88.738	C2	C4	H11	112.334
C2	C4	H12	116.967	C3	C1	O5	119.394
C3	C1	H6	111.936	C3	C4	H11	112.334
C3	C4	H12	116.967	C4	C2	H7	118.110
C4	C2	H8	111.829	C4	C3	H9	118.110
C4	C3	H10	111.829	O5	C1	H6	104.659
H7	C2	H8	108.632	H9	C3	H10	108.632
H11	C4	H12	108.515

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: HF/LANL2DZ

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	0.097
2	C	-0.380
3	C	-0.380
4	C	-0.357
5	O	-0.638
6	H	0.196
7	H	0.196
8	H	0.164
9	H	0.196
10	H	0.164
11	H	0.181
12	H	0.184
13	H	0.376

	x	y	z	Total
	-0.214	-2.279	0.000	2.289
CHELPG
AIM
ESP

	x	y	z
x	6.004	-0.374	0.000
y	-0.374	6.219	0.000
z	0.000	0.000	6.053

<r²>	111.725
(<r²>)^1/2	10.570

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)