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	hartrees
Energy at 0K	-232.350118
Energy at 298.15K	-232.359715
HF Energy	-232.350118
Nuclear repulsion energy	183.954917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3738	3684	9.12
2	A'	3067	3023	86.02
3	A'	3048	3005	24.77
4	A'	3012	2969	21.92
5	A'	3008	2965	37.85
6	A'	2985	2942	21.52
7	A'	1482	1461	6.59
8	A'	1460	1439	6.50
9	A'	1414	1394	58.82
10	A'	1314	1295	2.18
11	A'	1229	1212	23.20
12	A'	1190	1173	0.24
13	A'	1098	1082	137.32
14	A'	1066	1050	30.28
15	A'	954	941	13.61
16	A'	882	870	0.18
17	A'	736	725	3.79
18	A'	597	588	3.19
19	A'	450	443	4.32
20	A'	172	170	1.60
21	A"	3048	3005	49.32
22	A"	2980	2938	55.14
23	A"	1444	1424	1.38
24	A"	1260	1242	0.33
25	A"	1221	1203	0.46
26	A"	1212	1195	0.06
27	A"	1153	1136	0.07
28	A"	1012	997	7.60
29	A"	916	903	8.31
30	A"	893	880	0.12
31	A"	772	761	0.66
32	A"	399	393	58.66
33	A"	311	306	50.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.117	0.666	0.000
C2	0.117	-0.448	1.086
C3	0.117	-0.448	-1.086
C4	0.660	-1.420	0.000
O5	-0.878	1.670	0.000
H6	1.074	1.203	0.000
H7	0.702	-0.287	1.998
H8	-0.914	-0.705	1.365
H9	0.702	-0.287	-1.998
H10	-0.914	-0.705	-1.365
H11	1.755	-1.455	0.000
H12	0.275	-2.445	0.000
H13	-1.732	1.218	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5556	1.5556	2.1554	1.4139	1.0972	2.2896	2.1924	2.2896	2.1924	2.6793	3.1145	1.9300
C2	1.5556		2.1726	1.5556	2.5799	2.1956	1.0954	1.0993	3.1437	2.6717	2.2082	2.2788	2.7157
C3	1.5556	2.1726		1.5556	2.5799	2.1956	3.1437	2.6717	1.0954	1.0993	2.2082	2.2788	2.7157
C4	2.1554	1.5556	1.5556		3.4517	2.6559	2.2979	2.2026	2.2979	2.2026	1.0960	1.0944	3.5610
O5	1.4139	2.5799	2.5799	3.4517		2.0069	3.2123	2.7397	3.2123	2.7397	4.0861	4.2733	0.9664
H6	1.0972	2.1956	2.1956	2.6559	2.0069		2.5201	3.0754	2.5201	3.0754	2.7436	3.7343	2.8060
H7	2.2896	1.0954	3.1437	2.2979	3.2123	2.5201		1.7862	3.9966	3.7548	2.5428	2.9721	3.4904
H8	2.1924	1.0993	2.6717	2.2026	2.7397	3.0754	1.7862		3.7548	2.7293	3.0904	2.5105	2.4960
H9	2.2896	3.1437	1.0954	2.2979	3.2123	2.5201	3.9966	3.7548		1.7862	2.5428	2.9721	3.4904
H10	2.1924	2.6717	1.0993	2.2026	2.7397	3.0754	3.7548	2.7293	1.7862		3.0904	2.5105	2.4960
H11	2.6793	2.2082	2.2082	1.0960	4.0861	2.7436	2.5428	3.0904	2.5428	3.0904		1.7808	4.3935
H12	3.1145	2.2788	2.2788	1.0944	4.2733	3.7343	2.9721	2.5105	2.9721	2.5105	1.7808		4.1766
H13	1.9300	2.7157	2.7157	3.5610	0.9664	2.8060	3.4904	2.4960	3.4904	2.4960	4.3935	4.1766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.871	C1	C2	H7	118.429
C1	C2	H8	110.270	C1	C3	C4	87.871
C1	C3	H9	118.429	C1	C3	H10	110.270
C1	O5	H13	107.522	C2	C1	C3	88.662
C2	C1	O5	120.688	C2	C1	H6	110.311
C2	C4	C3	88.571	C2	C4	H11	111.717
C2	C4	H12	117.549	C3	C1	O5	120.688
C3	C1	H6	110.311	C3	C4	H11	111.717
C3	C4	H12	117.549	C4	C2	H7	119.013
C4	C2	H8	111.077	C4	C3	H9	119.013
C4	C3	H10	111.077	O5	C1	H6	105.452
H7	C2	H8	108.777	H9	C3	H10	108.777
H11	C4	H12	108.632

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: B97D3/6-311G**

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	0.043
2	C	-0.212
3	C	-0.212
4	C	-0.230
5	O	-0.373
6	H	0.112
7	H	0.113
8	H	0.097
9	H	0.113
10	H	0.097
11	H	0.117
12	H	0.113
13	H	0.223

	x	y	z	Total
	-0.294	-1.476	0.000	1.505
CHELPG
AIM
ESP

	x	y	z
x	7.175	-0.416	0.000
y	-0.416	7.349	0.000
z	0.000	0.000	7.279

<r²>	116.682
(<r²>)^1/2	10.802

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: B97D3/6-311G**

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)