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	hartrees
Energy at 0K	-232.369716
Energy at 298.15K	-232.379265
HF Energy	-232.369716
Nuclear repulsion energy	184.185001

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3743	3694	12.21
2	A'	3062	3023	71.93
3	A'	3044	3004	21.24
4	A'	3007	2968	19.11
5	A'	3004	2965	35.78
6	A'	2983	2944	17.07
7	A'	1478	1459	5.15
8	A'	1459	1440	5.23
9	A'	1400	1382	55.09
10	A'	1297	1280	1.52
11	A'	1230	1214	19.97
12	A'	1186	1170	0.56
13	A'	1088	1074	137.97
14	A'	1062	1048	33.22
15	A'	950	938	16.90
16	A'	882	870	0.16
17	A'	736	726	3.12
18	A'	594	587	3.46
19	A'	448	442	3.77
20	A'	167	164	1.35
21	A"	3044	3005	45.67
22	A"	2979	2940	49.98
23	A"	1442	1423	1.96
24	A"	1257	1240	0.12
25	A"	1222	1206	0.15
26	A"	1213	1197	0.21
27	A"	1155	1140	0.10
28	A"	1013	1000	5.47
29	A"	917	905	6.07
30	A"	890	879	0.00
31	A"	770	760	0.49
32	A"	392	387	38.43
33	A"	290	287	59.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.119	0.663	0.000
C2	0.119	-0.446	1.085
C3	0.119	-0.446	-1.085
C4	0.659	-1.419	0.000
O5	-0.879	1.666	0.000
H6	1.071	1.203	0.000
H7	0.706	-0.283	1.993
H8	-0.909	-0.704	1.367
H9	0.706	-0.283	-1.993
H10	-0.909	-0.704	-1.367
H11	1.752	-1.458	0.000
H12	0.271	-2.440	0.000
H13	-1.739	1.227	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5517	1.5517	2.1508	1.4147	1.0951	2.2829	2.1900	2.2829	2.1900	2.6776	3.1065	1.9417
C2	1.5517		2.1698	1.5539	2.5757	2.1920	1.0934	1.0969	3.1374	2.6715	2.2067	2.2746	2.7257
C3	1.5517	2.1698		1.5539	2.5757	2.1920	3.1374	2.6715	1.0934	1.0969	2.2067	2.2746	2.7257
C4	2.1508	1.5539	1.5539		3.4469	2.6540	2.2941	2.1999	2.2941	2.1999	1.0938	1.0923	3.5711
O5	1.4147	2.5757	2.5757	3.4469		2.0047	3.2066	2.7365	3.2066	2.7365	4.0848	4.2637	0.9656
H6	1.0951	2.1920	2.1920	2.6540	2.0047		2.5128	3.0709	2.5128	3.0709	2.7473	3.7297	2.8108
H7	2.2829	1.0934	3.1374	2.2941	3.2066	2.5128		1.7823	3.9857	3.7518	2.5392	2.9683	3.4972
H8	2.1900	1.0969	2.6715	2.1999	2.7365	3.0709	1.7823		3.7518	2.7348	3.0857	2.5048	2.5079
H9	2.2829	3.1374	1.0934	2.2941	3.2066	2.5128	3.9857	3.7518		1.7823	2.5392	2.9683	3.4972
H10	2.1900	2.6715	1.0969	2.1999	2.7365	3.0709	3.7518	2.7348	1.7823		3.0857	2.5048	2.5079
H11	2.6776	2.2067	2.2067	1.0938	4.0848	2.7473	2.5392	3.0857	2.5392	3.0857		1.7768	4.4049
H12	3.1065	2.2746	2.2746	1.0923	4.2637	3.7297	2.9683	2.5048	2.9683	2.5048	1.7768		4.1817
H13	1.9417	2.7257	2.7257	3.5711	0.9656	2.8108	3.4972	2.5079	3.4972	2.5079	4.4049	4.1817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.816	C1	C2	H7	118.341
C1	C2	H8	110.431	C1	C3	C4	87.816
C1	C3	H9	118.341	C1	C3	H10	110.431
C1	O5	H13	108.643	C2	C1	C3	88.728
C2	C1	O5	120.571	C2	C1	H6	110.362
C2	C4	C3	88.556	C2	C4	H11	111.782
C2	C4	H12	117.506	C3	C1	O5	120.571
C3	C1	H6	110.362	C3	C4	H11	111.782
C3	C4	H12	117.506	C4	C2	H7	119.002
C4	C2	H8	111.095	C4	C3	H9	119.002
C4	C3	H10	111.095	O5	C1	H6	105.524
H7	C2	H8	108.764	H9	C3	H10	108.764
H11	C4	H12	108.613

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.452
2	C	-0.305
3	C	-0.305
4	C	-0.237
5	O	-0.622
6	H	0.100
7	H	0.106
8	H	0.126
9	H	0.106
10	H	0.126
11	H	0.132
12	H	0.117
13	H	0.204

	x	y	z	Total
	-0.179	-1.625	0.000	1.635
CHELPG
AIM
ESP

	x	y	z
x	7.722	-0.633	0.000
y	-0.633	8.390	0.000
z	0.000	0.000	8.253

<r²>	116.694
(<r²>)^1/2	10.802

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)