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	hartrees
Energy at 0K	-231.197708
Energy at 298.15K	-231.207330
Nuclear repulsion energy	185.899825

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3707	3638	7.63
2	A	3084	3026	27.03
3	A	3067	3010	15.46
4	A	3019	2962	23.03
5	A	3004	2948	26.07
6	A	2983	2927	11.42
7	A	1457	1429	14.38
8	A	1429	1402	10.41
9	A	1379	1353	76.92
10	A	1314	1289	2.92
11	A	1228	1205	41.58
12	A	1182	1159	17.93
13	A	1159	1137	73.48
14	A	1046	1027	63.19
15	A	999	980	5.74
16	A	900	883	1.59
17	A	746	732	2.56
18	A	594	583	2.76
19	A	453	445	5.50
20	A	200	196	2.34
21	A	3067	3010	31.24
22	A	2981	2925	22.60
23	A	1410	1384	3.40
24	A	1244	1221	0.11
25	A	1200	1178	0.56
26	A	1197	1175	0.60
27	A	1144	1123	0.01
28	A	1030	1011	10.18
29	A	934	917	1.80
30	A	910	893	4.00
31	A	766	752	1.83
32	A	408	400	55.53
33	A	297	291	60.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.102	0.654	0.000
C2	0.102	-0.450	1.068
C3	0.102	-0.450	-1.068
C4	0.692	-1.380	0.000
O5	-0.863	1.650	0.000
H6	1.079	1.172	0.000
H7	0.638	-0.287	2.016
H8	-0.943	-0.738	1.294
H9	0.638	-0.287	-2.016
H10	-0.943	-0.738	-1.294
H11	1.794	-1.335	0.000
H12	0.386	-2.437	0.000
H13	-1.730	1.203	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5356	1.5356	2.1175	1.3873	1.1063	2.2885	2.1683	2.2885	2.1683	2.6112	3.1038	1.9126
C2	1.5356		2.1350	1.5336	2.5462	2.1741	1.1017	1.1070	3.1340	2.5981	2.1876	2.2733	2.6885
C3	1.5356	2.1350		1.5336	2.5462	2.1741	3.1340	2.5981	1.1017	1.1070	2.1876	2.2733	2.6885
C4	2.1175	1.5336	1.5336		3.4060	2.5813	2.2937	2.1813	2.2937	2.1813	1.1029	1.1005	3.5406
O5	1.3873	2.5462	2.5462	3.4060		2.0003	3.1737	2.7173	3.1737	2.7173	3.9967	4.2740	0.9760
H6	1.1063	2.1741	2.1741	2.5813	2.0003		2.5276	3.0677	2.5276	3.0677	2.6073	3.6752	2.8097
H7	2.2885	1.1017	3.1340	2.2937	3.1737	2.5276		1.7955	4.0320	3.6956	2.5492	2.9580	3.4486
H8	2.1683	1.1070	2.5981	2.1813	2.7173	3.0677	1.7955		3.6956	2.5877	3.0855	2.5154	2.4615
H9	2.2885	3.1340	1.1017	2.2937	3.1737	2.5276	4.0320	3.6956		1.7955	2.5492	2.9580	3.4486
H10	2.1683	2.5981	1.1070	2.1813	2.7173	3.0677	3.6956	2.5877	1.7955		3.0855	2.5154	2.4615
H11	2.6112	2.1876	2.1876	1.1029	3.9967	2.6073	2.5492	3.0855	2.5492	3.0855		1.7877	4.3428
H12	3.1038	2.2733	2.2733	1.1005	4.2740	3.6752	2.9580	2.5154	2.9580	2.5154	1.7877		4.2101
H13	1.9126	2.6885	2.6885	3.5406	0.9760	2.8097	3.4486	2.4615	3.4486	2.4615	4.3428	4.2101

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.244	C1	C2	H7	119.482
C1	C2	H8	109.202	C1	C3	C4	87.244
C1	C3	H9	119.482	C1	C3	H10	109.202
C1	O5	H13	106.761	C2	C1	C3	88.080
C2	C1	O5	121.094	C2	C1	H6	109.688
C2	C4	C3	88.226	C2	C4	H11	111.086
C2	C4	H12	118.391	C3	C1	O5	121.094
C3	C1	H6	109.688	C3	C4	H11	111.086
C3	C4	H12	118.391	C4	C2	H7	120.114
C4	C2	H8	110.353	C4	C3	H9	120.114
C4	C3	H10	110.353	O5	C1	H6	106.129
H7	C2	H8	108.772	H9	C3	H10	108.772
H11	C4	H12	108.455

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: LSDA/6-31G**

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	0.098
2	C	-0.275
3	C	-0.275
4	C	-0.267
5	O	-0.499
6	H	0.132
7	H	0.134
8	H	0.118
9	H	0.134
10	H	0.118
11	H	0.141
12	H	0.132
13	H	0.311

	x	y	z	Total
	-0.421	-1.469	0.000	1.528
CHELPG
AIM
ESP

	x	y	z
x	6.910	-0.321	0.000
y	-0.321	6.710	0.000
z	0.000	0.000	6.588

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: LSDA/6-31G**

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)