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	hartrees
Energy at 0K	-229.501773
Energy at 298.15K	-229.511102
Nuclear repulsion energy	180.874851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3683	3287	38.74
2	A	3481	3106	3.63
3	A	3474	3100	1.39
4	A	3469	3096	0.33
5	A	3357	2996	1.18
6	A	3352	2992	1.68
7	A	3345	2985	1.95
8	A	3274	2922	16.54
9	A	1668	1489	0.35
10	A	1647	1470	0.43
11	A	1640	1464	0.22
12	A	1579	1409	4.48
13	A	1449	1293	35.40
14	A	1406	1254	1.54
15	A	1394	1244	8.90
16	A	1356	1210	0.74
17	A	1353	1207	3.16
18	A	1320	1178	0.26
19	A	1317	1175	3.42
20	A	1226	1094	5.43
21	A	1161	1036	16.18
22	A	1113	993	4.41
23	A	1053	940	2.11
24	A	1050	937	0.45
25	A	1019	910	1.96
26	A	945	843	0.33
27	A	842	752	0.65
28	A	829	740	1.47
29	A	691	617	2.14
30	A	429	383	6.18
31	A	366	326	8.81
32	A	318	284	64.78
33	A	112	100	0.17

Atom	x (Å)	y (Å)	z (Å)
H1	-2.151	-0.017	-1.073
H2	-2.270	0.011	0.717
C3	-1.573	0.000	-0.136
H4	-0.666	1.932	0.685
H5	-0.208	1.542	-1.013
C6	-0.473	1.117	-0.031
H7	0.718	0.032	1.535
C8	0.573	0.005	0.429
H9	-0.652	-1.903	0.742
H10	-0.189	-1.555	-0.963
C11	-0.465	-1.105	0.005
H12	2.361	0.695	0.087
O13	1.835	-0.104	-0.291

	H1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	O13
H1		1.7948	1.1016	3.0160	2.4917	2.2781	3.8778	3.1107	3.0157	2.4952	2.2781	4.7132	4.0634
H2	1.7948		1.1017	2.5024	3.0961	2.2387	3.0982	2.8575	2.5062	3.0995	2.2392	4.7237	4.2290
C3	1.1016	1.1017		2.2864	2.2379	1.5711	2.8357	2.2189	2.2887	2.2402	1.5717	4.0013	3.4135
H4	3.0160	2.5024	2.2864		1.8011	1.1019	2.4998	2.3054	3.8350	3.8865	3.1191	3.3246	3.3699
H5	2.4917	3.0961	2.2379	1.8011		1.1022	3.1031	2.2478	3.8910	3.0979	2.8478	2.9209	2.7219
C6	2.2781	2.2387	1.5711	1.1019	1.1022		2.2466	1.5943	3.1219	2.8444	2.2226	2.8678	2.6242
H7	3.8778	3.0982	2.8357	2.4998	3.1031	2.2466		1.1156	2.4998	3.0952	2.2435	2.2879	2.1446
C8	3.1107	2.8575	2.2189	2.3054	2.2478	1.5943	1.1156		2.2883	2.2253	1.5776	1.9472	1.4575
H9	3.0157	2.5062	2.2887	3.8350	3.8910	3.1219	2.4998	2.2883		1.8000	1.1015	4.0319	3.2387
H10	2.4952	3.0995	2.2402	3.8865	3.0979	2.8444	3.0952	2.2253	1.8000		1.1022	3.5597	2.5802
C11	2.2781	2.2392	1.5717	3.1191	2.8478	2.2226	2.2435	1.5776	1.1015	1.1022		3.3518	2.5260
H12	4.7132	4.7237	4.0013	3.3246	2.9209	2.8678	2.2879	1.9472	4.0319	3.5597	3.3518		1.0285
O13	4.0634	4.2290	3.4135	3.3699	2.7219	2.6242	2.1446	1.4575	3.2387	2.5802	2.5260	1.0285

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.530	C1	C2	H7	101.498
C1	C2	H8	80.404	C1	C3	C4	121.810
C1	C3	H9	121.610	C1	C3	H10	89.931
C1	O5	H13	102.319	C2	C1	C3	35.452
C2	C1	O5	90.999	C2	C1	H6	65.439
C2	C4	C3	26.102	C2	C4	H11	45.317
C2	C4	H12	107.480	C3	C1	O5	63.915
C3	C1	H6	38.375	C3	C4	H11	28.906
C3	C4	H12	88.982	C4	C2	H7	51.694
C4	C2	H8	50.418	C4	C3	H9	113.906
C4	C3	H10	118.311	O5	C1	H6	26.232
H7	C2	H8	21.095	H9	C3	H10	46.822
H11	C4	H12	62.590

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: B3LYP/STO-3G

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	H	0.070
2	H	0.070
3	C	-0.137
4	H	0.065
5	H	0.073
6	C	-0.150
7	H	0.058
8	C	0.024
9	H	0.070
10	H	0.079
11	C	-0.142
12	H	0.165
13	O	-0.244

	x	y	z	Total
	-0.233	0.902	0.823	1.243
CHELPG
AIM
ESP

	x	y	z
x	4.171	0.277	-0.031
y	0.277	3.524	0.108
z	-0.031	0.108	3.176

<r²>	117.766
(<r²>)^1/2	10.852

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)