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	hartrees
Energy at 0K	-231.043492
Energy at 298.15K	-231.053455
Nuclear repulsion energy	186.193564

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4153	3781	42.46
2	A	3248	2957	109.44
3	A	3232	2942	19.88
4	A	3209	2921	9.69
5	A	3192	2906	32.11
6	A	3171	2887	31.10
7	A	1640	1493	10.59
8	A	1608	1464	3.06
9	A	1560	1420	81.45
10	A	1433	1305	0.41
11	A	1390	1265	16.53
12	A	1314	1196	0.60
13	A	1246	1135	157.18
14	A	1176	1071	27.14
15	A	1042	949	8.94
16	A	973	885	0.93
17	A	810	737	5.05
18	A	657	598	3.63
19	A	490	446	4.31
20	A	192	175	1.64
21	A	3227	2938	53.77
22	A	3166	2882	47.93
23	A	1599	1455	1.87
24	A	1424	1296	0.82
25	A	1375	1252	0.14
26	A	1359	1237	0.36
27	A	1297	1180	0.01
28	A	1133	1031	9.24
29	A	1014	923	4.88
30	A	976	889	0.45
31	A	847	771	0.15
32	A	421	383	27.53
33	A	295	269	93.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.116	0.661	0.000
C2	0.116	-0.438	1.076
C3	0.116	-0.438	-1.076
C4	0.656	-1.406	0.000
O5	-0.871	1.638	0.000
H6	1.059	1.190	0.000
H7	0.699	-0.276	1.972
H8	-0.898	-0.698	1.360
H9	0.699	-0.276	-1.972
H10	-0.898	-0.698	-1.360
H11	1.738	-1.445	0.000
H12	0.274	-2.416	0.000
H13	-1.724	1.242	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5374	1.5374	2.1356	1.3892	1.0813	2.2594	2.1736	2.2594	2.1736	2.6574	3.0805	1.9295
C2	1.5374		2.1513	1.5444	2.5379	2.1669	1.0814	1.0850	3.1071	2.6513	2.1910	2.2571	2.7135
C3	1.5374	2.1513		1.5444	2.5379	2.1669	3.1071	2.6513	1.0814	1.0850	2.1910	2.2571	2.7135
C4	2.1356	1.5444	1.5444		3.4053	2.6264	2.2732	2.1833	2.2732	2.1833	1.0822	1.0803	3.5598
O5	1.3892	2.5379	2.5379	3.4053		1.9815	3.1647	2.7033	3.1647	2.7033	4.0384	4.2125	0.9404
H6	1.0813	2.1669	2.1669	2.6264	1.9815		2.4832	3.0404	2.4832	3.0404	2.7205	3.6901	2.7834
H7	2.2594	1.0814	3.1071	2.2732	3.1647	2.4832		1.7616	3.9441	3.7191	2.5169	2.9411	3.4728
H8	2.1736	1.0850	2.6513	2.1833	2.7033	3.0404	1.7616		3.7191	2.7202	3.0587	2.4849	2.5088
H9	2.2594	3.1071	1.0814	2.2732	3.1647	2.4832	3.9441	3.7191		1.7616	2.5169	2.9411	3.4728
H10	2.1736	2.6513	1.0850	2.1833	2.7033	3.0404	3.7191	2.7202	1.7616		3.0587	2.4849	2.5088
H11	2.6574	2.1910	2.1910	1.0822	4.0384	2.7205	2.5169	3.0587	2.5169	3.0587		1.7567	4.3817
H12	3.0805	2.2571	2.2571	1.0803	4.2125	3.6901	2.9411	2.4849	2.9411	2.4849	1.7567		4.1676
H13	1.9295	2.7135	2.7135	3.5598	0.9404	2.7834	3.4728	2.5088	3.4728	2.5088	4.3817	4.1676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.729	C1	C2	H7	118.213
C1	C2	H8	110.777	C1	C3	C4	87.729
C1	C3	H9	118.213	C1	C3	H10	110.777
C1	O5	H13	110.356	C2	C1	C3	88.796
C2	C1	O5	120.179	C2	C1	H6	110.468
C2	C4	C3	88.292	C2	C4	H11	111.851
C2	C4	H12	117.529	C3	C1	O5	120.179
C3	C1	H6	110.468	C3	C4	H11	111.851
C3	C4	H12	117.529	C4	C2	H7	118.873
C4	C2	H8	111.059	C4	C3	H9	118.873
C4	C3	H10	111.059	O5	C1	H6	105.984
H7	C2	H8	108.805	H9	C3	H10	108.805
H11	C4	H12	108.655

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: HF/aug-cc-pVTZ

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	0.465
2	C	-0.783
3	C	-0.783
4	C	-0.585
5	O	-0.743
6	H	0.433
7	H	0.398
8	H	0.217
9	H	0.398
10	H	0.217
11	H	0.217
12	H	0.390
13	H	0.159

	x	y	z	Total
	-0.216	-1.711	0.000	1.725
CHELPG
AIM
ESP

	x	y	z
x	6.950	-0.469	0.000
y	-0.469	7.397	0.000
z	0.000	0.000	7.323

<r²>	114.535
(<r²>)^1/2	10.702

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)