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	hartrees
Energy at 0K	-232.440501
Energy at 298.15K	-232.450172
Nuclear repulsion energy	184.348768

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3801	3652	8.07
2	A	3132	3009	62.69
3	A	3114	2992	21.58
4	A	3077	2957	19.19
5	A	3074	2954	31.50
6	A	3051	2931	18.20
7	A	1525	1466	5.65
8	A	1501	1443	4.51
9	A	1442	1386	69.26
10	A	1343	1290	1.12
11	A	1275	1225	15.78
12	A	1222	1174	0.03
13	A	1148	1103	131.87
14	A	1088	1045	38.24
15	A	983	944	10.90
16	A	906	870	0.54
17	A	757	727	3.43
18	A	612	588	2.67
19	A	456	438	4.48
20	A	177	170	1.69
21	A	3113	2991	35.97
22	A	3046	2926	41.26
23	A	1487	1429	0.63
24	A	1302	1251	1.39
25	A	1261	1211	0.40
26	A	1250	1201	0.25
27	A	1194	1147	0.00
28	A	1042	1001	8.44
29	A	941	904	7.15
30	A	920	884	0.09
31	A	789	758	0.73
32	A	399	383	52.96
33	A	313	301	63.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.117	0.665	0.000
C2	0.117	-0.446	1.084
C3	0.117	-0.446	-1.084
C4	0.655	-1.419	0.000
O5	-0.871	1.667	0.000
H6	1.074	1.197	0.000
H7	0.702	-0.287	1.994
H8	-0.911	-0.703	1.369
H9	0.702	-0.287	-1.994
H10	-0.911	-0.703	-1.369
H11	1.748	-1.461	0.000
H12	0.268	-2.441	0.000
H13	-1.732	1.228	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5522	1.5522	2.1521	1.4068	1.0951	2.2855	2.1912	2.2855	2.1912	2.6795	3.1093	1.9325
C2	1.5522		2.1682	1.5529	2.5719	2.1889	1.0937	1.0971	3.1373	2.6720	2.2060	2.2754	2.7193
C3	1.5522	2.1682		1.5529	2.5719	2.1889	3.1373	2.6720	1.0937	1.0971	2.2060	2.2754	2.7193
C4	2.1521	1.5529	1.5529		3.4423	2.6495	2.2936	2.1997	2.2936	2.1997	1.0940	1.0926	3.5640
O5	1.4068	2.5719	2.5719	3.4423		2.0003	3.2040	2.7373	3.2040	2.7373	4.0793	4.2627	0.9668
H6	1.0951	2.1889	2.1889	2.6495	2.0003		2.5130	3.0700	2.5130	3.0700	2.7423	3.7261	2.8059
H7	2.2855	1.0937	3.1373	2.2936	3.2040	2.5130		1.7797	3.9879	3.7530	2.5394	2.9674	3.4920
H8	2.1912	1.0971	2.6720	2.1997	2.7373	3.0700	1.7797		3.7530	2.7377	3.0853	2.5068	2.5052
H9	2.2855	3.1373	1.0937	2.2936	3.2040	2.5130	3.9879	3.7530		1.7797	2.5394	2.9674	3.4920
H10	2.1912	2.6720	1.0971	2.1997	2.7373	3.0700	3.7530	2.7377	1.7797		3.0853	2.5068	2.5052
H11	2.6795	2.2060	2.2060	1.0940	4.0793	2.7423	2.5394	3.0853	2.5394	3.0853		1.7749	4.3977
H12	3.1093	2.2754	2.2754	1.0926	4.2627	3.7261	2.9674	2.5068	2.9674	2.5068	1.7749		4.1784
H13	1.9325	2.7193	2.7193	3.5640	0.9668	2.8059	3.4920	2.5052	3.4920	2.5052	4.3977	4.1784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.751	C1	C2	H7	118.466
C1	C2	H8	110.428	C1	C3	C4	87.751
C1	C3	H9	118.466	C1	C3	H10	110.428
C1	O5	H13	107.560	C2	C1	C3	88.605
C2	C1	O5	120.649	C2	C1	H6	110.363
C2	C4	C3	88.552	C2	C4	H11	111.739
C2	C4	H12	117.600	C3	C1	O5	120.649
C3	C1	H6	110.363	C3	C4	H11	111.739
C3	C4	H12	117.600	C4	C2	H7	119.117
C4	C2	H8	111.043	C4	C3	H9	119.117
C4	C3	H10	111.043	O5	C1	H6	105.485
H7	C2	H8	108.654	H9	C3	H10	108.654
H11	C4	H12	108.527

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: B3LYP/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	0.184
2	C	-0.208
3	C	-0.208
4	C	-0.203
5	O	-0.538
6	H	0.098
7	H	0.099
8	H	0.088
9	H	0.099
10	H	0.088
11	H	0.105
12	H	0.098
13	H	0.295

	x	y	z	Total
	-0.345	-1.541	0.000	1.580
CHELPG
AIM
ESP

	x	y	z
x	6.642	-0.327	0.000
y	-0.327	6.592	0.000
z	0.000	0.000	6.433

<r²>	109.861
(<r²>)^1/2	10.481

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)