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	hartrees
Energy at 0K	-232.361240
Energy at 298.15K	-232.370925
Nuclear repulsion energy	184.673314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3796	3663	15.65
2	A	3135	3026	50.97
3	A	3117	3008	19.79
4	A	3073	2966	21.05
5	A	3072	2964	27.21
6	A	3048	2942	19.13
7	A	1485	1433	13.98
8	A	1454	1403	7.02
9	A	1427	1377	69.46
10	A	1332	1285	1.48
11	A	1258	1214	23.33
12	A	1204	1162	0.79
13	A	1164	1123	121.19
14	A	1077	1040	33.69
15	A	996	961	8.88
16	A	907	875	0.83
17	A	754	728	4.14
18	A	608	586	2.73
19	A	454	438	4.34
20	A	178	172	1.58
21	A	3117	3008	32.48
22	A	3044	2938	41.72
23	A	1439	1389	2.15
24	A	1282	1237	1.10
25	A	1239	1196	0.49
26	A	1230	1187	0.24
27	A	1176	1135	0.00
28	A	1045	1008	9.40
29	A	940	907	4.17
30	A	932	899	1.62
31	A	778	751	0.66
32	A	403	389	48.84
33	A	312	301	59.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.113	0.661	0.000
C2	0.113	-0.447	1.080
C3	0.113	-0.447	-1.080
C4	0.659	-1.411	0.000
O5	-0.864	1.665	0.000
H6	1.079	1.191	0.000
H7	0.692	-0.286	2.001
H8	-0.923	-0.710	1.356
H9	0.692	-0.286	-2.001
H10	-0.923	-0.710	-1.356
H11	1.760	-1.438	0.000
H12	0.286	-2.445	0.000
H13	-1.726	1.225	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5473	1.5473	2.1427	1.4003	1.1021	2.2890	2.1891	2.2890	2.1891	2.6680	3.1108	1.9230
C2	1.5473		2.1595	1.5470	2.5649	2.1872	1.1003	1.1038	3.1393	2.6597	2.2046	2.2775	2.7094
C3	1.5473	2.1595		1.5470	2.5649	2.1872	3.1393	2.6597	1.1003	1.1038	2.2046	2.2775	2.7094
C4	2.1427	1.5470	1.5470		3.4318	2.6356	2.2958	2.1983	2.2958	2.1983	1.1009	1.0992	3.5545
O5	1.4003	2.5649	2.5649	3.4318		2.0000	3.1990	2.7351	3.1990	2.7351	4.0631	4.2672	0.9674
H6	1.1021	2.1872	2.1872	2.6356	2.0000		2.5179	3.0761	2.5179	3.0761	2.7158	3.7214	2.8051
H7	2.2890	1.1003	3.1393	2.2958	3.1990	2.5179		1.7901	4.0029	3.7495	2.5440	2.9712	3.4836
H8	2.1891	1.1038	2.6597	2.1983	2.7351	3.0761	1.7901		3.7495	2.7115	3.0928	2.5118	2.4954
H9	2.2890	3.1393	1.1003	2.2958	3.1990	2.5179	4.0029	3.7495		1.7901	2.5440	2.9712	3.4836
H10	2.1891	2.6597	1.1038	2.1983	2.7351	3.0761	3.7495	2.7115	1.7901		3.0928	2.5118	2.4954
H11	2.6680	2.2046	2.2046	1.1009	4.0631	2.7158	2.5440	3.0928	2.5440	3.0928		1.7846	4.3862
H12	3.1108	2.2775	2.2775	1.0992	4.2672	3.7214	2.9712	2.5118	2.9712	2.5118	1.7846		4.1850
H13	1.9230	2.7094	2.7094	3.5545	0.9674	2.8051	3.4836	2.4954	3.4836	2.4954	4.3862	4.1850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.654	C1	C2	H7	118.690
C1	C2	H8	110.204	C1	C3	C4	87.654
C1	C3	H9	118.690	C1	C3	H10	110.204
C1	O5	H13	107.204	C2	C1	C3	88.510
C2	C1	O5	120.872	C2	C1	H6	110.152
C2	C4	C3	88.529	C2	C4	H11	111.624
C2	C4	H12	117.787	C3	C1	O5	120.872
C3	C1	H6	110.152	C3	C4	H11	111.624
C3	C4	H12	117.787	C4	C2	H7	119.313
C4	C2	H8	110.944	C4	C3	H9	119.313
C4	C3	H10	110.944	O5	C1	H6	105.490
H7	C2	H8	108.618	H9	C3	H10	108.618
H11	C4	H12	108.414

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: B3PW91/cc-pVDZ

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	0.057
2	C	-0.038
3	C	-0.038
4	C	-0.083
5	O	-0.259
6	H	0.031
7	H	0.034
8	H	0.023
9	H	0.034
10	H	0.023
11	H	0.043
12	H	0.033
13	H	0.140

	x	y	z	Total
	-0.382	-1.384	0.000	1.436
CHELPG
AIM
ESP

	x	y	z
x	6.848	-0.336	0.000
y	-0.336	6.870	0.000
z	0.000	0.000	6.806

<r²>	109.507
(<r²>)^1/2	10.465

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)