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	hartrees
Energy at 0K	-229.360216
Energy at 298.15K	-229.369376
Nuclear repulsion energy	179.030384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3478	3218	48.92
2	A	3372	3120	7.32
3	A	3364	3113	1.72
4	A	3359	3108	0.64
5	A	3250	3007	2.98
6	A	3245	3003	2.46
7	A	3237	2995	3.78
8	A	3146	2911	21.92
9	A	1621	1500	0.16
10	A	1603	1483	0.42
11	A	1595	1475	0.03
12	A	1523	1409	4.74
13	A	1389	1285	35.81
14	A	1352	1251	2.33
15	A	1340	1240	6.43
16	A	1306	1208	0.99
17	A	1302	1205	1.69
18	A	1274	1179	2.03
19	A	1271	1176	1.43
20	A	1172	1084	4.40
21	A	1099	1017	23.72
22	A	1070	990	3.66
23	A	1005	930	3.72
24	A	1001	926	0.18
25	A	970	897	2.32
26	A	898	831	0.66
27	A	816	755	0.70
28	A	801	741	1.54
29	A	667	617	2.21
30	A	412	381	6.15
31	A	350	323	7.23
32	A	321	297	57.92
33	A	109	101	0.16

Atom	x (Å)	y (Å)	z (Å)
H1	-2.167	-0.037	-1.084
H2	-2.292	-0.003	0.719
C3	-1.588	-0.010	-0.138
H4	-0.695	1.947	0.690
H5	-0.229	1.561	-1.022
C6	-0.490	1.129	-0.033
H7	0.727	0.048	1.548
C8	0.580	0.012	0.434
H9	-0.645	-1.918	0.755
H10	-0.180	-1.572	-0.963
C11	-0.461	-1.117	0.010
H12	2.395	0.693	0.114
O13	1.855	-0.101	-0.299

	H1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	O13
H1		1.8083	1.1096	3.0412	2.5122	2.2968	3.9130	3.1389	3.0396	2.5140	2.2964	4.7725	4.0981
H2	1.8083		1.1097	2.5215	3.1203	2.2573	3.1314	2.8867	2.5258	3.1231	2.2577	4.7771	4.2715
C3	1.1096	1.1097		2.3050	2.2572	1.5853	2.8645	2.2422	2.3079	2.2591	1.5863	4.0521	3.4476
H4	3.0412	2.5215	2.3050		1.8152	1.1101	2.5229	2.3310	3.8654	3.9221	3.1469	3.3832	3.4162
H5	2.5122	3.1203	2.2572	1.8152		1.1102	3.1317	2.2738	3.9279	3.1340	2.8784	2.9875	2.7611
C6	2.2968	2.2573	1.5853	1.1101	1.1102		2.2696	1.6159	3.1508	2.8741	2.2464	2.9215	2.6615
H7	3.9130	3.1314	2.8645	2.5229	3.1317	2.2696		1.1249	2.5244	3.1235	2.2660	2.2925	2.1697
C8	3.1389	2.8867	2.2422	2.3310	2.2738	1.6159	1.1249		2.3081	2.2451	1.5931	1.9644	1.4747
H9	3.0396	2.5258	2.3079	3.8654	3.9279	3.1508	2.5244	2.3081		1.8134	1.1097	4.0579	3.2650
H10	2.5140	3.1231	2.2591	3.9221	3.1340	2.8741	3.1235	2.2451	1.8134		1.1103	3.5952	2.5977
C11	2.2964	2.2577	1.5863	3.1469	2.8784	2.2464	2.2660	1.5931	1.1097	1.1103		3.3826	2.5475
H12	4.7725	4.7771	4.0521	3.3832	2.9875	2.9215	2.2925	1.9644	4.0579	3.5952	3.3826		1.0455
O13	4.0981	4.2715	3.4476	3.4162	2.7611	2.6615	2.1697	1.4747	3.2650	2.5977	2.5475	1.0455

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.616	C1	C2	H7	101.388
C1	C2	H8	80.349	C1	C3	C4	121.919
C1	C3	H9	121.573	C1	C3	H10	89.834
C1	O5	H13	101.896	C2	C1	C3	35.435
C2	C1	O5	90.978	C2	C1	H6	65.463
C2	C4	C3	26.091	C2	C4	H11	45.294
C2	C4	H12	107.098	C3	C1	O5	63.960
C3	C1	H6	38.426	C3	C4	H11	28.908
C3	C4	H12	88.753	C4	C2	H7	51.648
C4	C2	H8	50.513	C4	C3	H9	113.851
C4	C3	H10	118.481	O5	C1	H6	26.207
H7	C2	H8	21.041	H9	C3	H10	46.775
H11	C4	H12	62.273

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: BLYP/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	0.068
2	H	0.068
3	C	-0.134
4	H	0.063
5	H	0.070
6	C	-0.146
7	H	0.055
8	C	0.016
9	H	0.068
10	H	0.076
11	C	-0.138
12	H	0.156
13	O	-0.221

	x	y	z	Total
	-0.141	0.818	0.796	1.150
CHELPG
AIM
ESP

	x	y	z
x	4.410	0.266	-0.022
y	0.266	3.636	0.124
z	-0.022	0.124	3.262

<r²>	119.818
(<r²>)^1/2	10.946

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)