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	hartrees
Energy at 0K	-232.277977
Energy at 298.15K	-232.287561
HF Energy	-232.277977
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3645	3573	3.86
2	A'	3081	3020	81.10
3	A'	3062	3002	23.17
4	A'	3027	2968	20.82
5	A'	3021	2962	38.48
6	A'	2998	2939	22.19
7	A'	1508	1479	4.69
8	A'	1487	1458	4.92
9	A'	1428	1400	67.50
10	A'	1328	1302	1.32
11	A'	1247	1222	16.27
12	A'	1205	1182	0.01
13	A'	1113	1091	127.54
14	A'	1075	1054	39.63
15	A'	963	944	12.68
16	A'	891	873	0.32
17	A'	743	728	3.15
18	A'	599	587	2.71
19	A'	451	442	4.28
20	A'	173	169	1.62
21	A"	3062	3002	45.43
22	A"	2992	2934	52.57
23	A"	1471	1442	0.35
24	A"	1278	1253	1.23
25	A"	1236	1212	0.59
26	A"	1228	1204	0.02
27	A"	1168	1145	0.00
28	A"	1020	1000	7.46
29	A"	924	906	7.63
30	A"	903	886	0.61
31	A"	777	762	0.83
32	A"	399	391	62.48
33	A"	314	307	49.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.115	0.665	0.000
C2	0.115	-0.450	1.086
C3	0.115	-0.450	-1.086
C4	0.662	-1.420	0.000
O5	-0.874	1.675	0.000
H6	1.076	1.201	0.000
H7	0.700	-0.288	2.003
H8	-0.918	-0.712	1.365
H9	0.700	-0.288	-2.003
H10	-0.918	-0.712	-1.365
H11	1.760	-1.451	0.000
H12	0.280	-2.449	0.000
H13	-1.735	1.219	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5567	1.5567	2.1553	1.4140	1.0994	2.2936	2.1975	2.2936	2.1975	2.6803	3.1183	1.9319
C2	1.5567		2.1726	1.5553	2.5837	2.1969	1.0987	1.1020	3.1478	2.6734	2.2108	2.2809	2.7187
C3	1.5567	2.1726		1.5553	2.5837	2.1969	3.1478	2.6734	1.0987	1.1020	2.2108	2.2809	2.7187
C4	2.1553	1.5553	1.5553		3.4551	2.6529	2.3004	2.2046	2.3004	2.2046	1.0988	1.0976	3.5652
O5	1.4140	2.5837	2.5837	3.4551		2.0066	3.2160	2.7506	3.2160	2.7506	4.0883	4.2825	0.9744
H6	1.0994	2.1969	2.1969	2.6529	2.0066		2.5236	3.0817	2.5236	3.0817	2.7389	3.7352	2.8109
H7	2.2936	1.0987	3.1478	2.3004	3.2160	2.5236		1.7895	4.0051	3.7602	2.5469	2.9755	3.4946
H8	2.1975	1.1020	2.6734	2.2046	2.7506	3.0817	1.7895		3.7602	2.7308	3.0955	2.5130	2.5026
H9	2.2936	3.1478	1.0987	2.3004	3.2160	2.5236	4.0051	3.7602		1.7895	2.5469	2.9755	3.4946
H10	2.1975	2.6734	1.1020	2.2046	2.7506	3.0817	3.7602	2.7308	1.7895		3.0955	2.5130	2.5026
H11	2.6803	2.2108	2.2108	1.0988	4.0883	2.7389	2.5469	3.0955	2.5469	3.0955		1.7848	4.3988
H12	3.1183	2.2809	2.2809	1.0976	4.2825	3.7352	2.9755	2.5130	2.9755	2.5130	1.7848		4.1853
H13	1.9319	2.7187	2.7187	3.5652	0.9744	2.8109	3.4946	2.5026	3.4946	2.5026	4.3988	4.1853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.851	C1	C2	H7	118.442
C1	C2	H8	110.398	C1	C3	C4	87.851
C1	C3	H9	118.442	C1	C3	H10	110.398
C1	O5	H13	107.200	C2	C1	C3	88.602
C2	C1	O5	120.808	C2	C1	H6	110.329
C2	C4	C3	88.587	C2	C4	H11	111.757
C2	C4	H12	117.520	C3	C1	O5	120.808
C3	C1	H6	110.329	C3	C4	H11	111.757
C3	C4	H12	117.520	C4	C2	H7	118.975
C4	C2	H8	111.092	C4	C3	H9	118.975
C4	C3	H10	111.092	O5	C1	H6	105.264
H7	C2	H8	108.706	H9	C3	H10	108.706
H11	C4	H12	108.606

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: B97D3/6-31G*

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	0.132
2	C	-0.306
3	C	-0.306
4	C	-0.294
5	O	-0.598
6	H	0.142
7	H	0.148
8	H	0.132
9	H	0.148
10	H	0.132
11	H	0.149
12	H	0.146
13	H	0.377

	x	y	z	Total
	-0.350	-1.525	0.000	1.564
CHELPG
AIM
ESP

	x	y	z
x	6.720	-0.362	0.000
y	-0.362	6.718	0.000
z	0.000	0.000	6.517

<r²>	116.564
(<r²>)^1/2	10.796

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)