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	hartrees
Energy at 0K	-232.278422
Energy at 298.15K	-232.288114
Nuclear repulsion energy	183.398465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3663	3508	4.40
2	A	3168	3034	68.87
3	A	3151	3018	8.99
4	A	3126	2994	9.67
5	A	3097	2966	28.16
6	A	3074	2944	21.22
7	A	1544	1478	5.06
8	A	1528	1463	7.55
9	A	1429	1369	36.58
10	A	1347	1290	1.66
11	A	1287	1232	25.25
12	A	1237	1185	0.17
13	A	1135	1087	64.70
14	A	1091	1045	94.86
15	A	981	940	20.65
16	A	918	880	3.39
17	A	772	740	7.88
18	A	618	592	3.62
19	A	447	428	5.64
20	A	166	159	2.26
21	A	3149	3016	31.29
22	A	3069	2939	37.16
23	A	1513	1449	5.41
24	A	1319	1263	0.02
25	A	1296	1241	0.60
26	A	1265	1211	0.36
27	A	1214	1162	0.02
28	A	1059	1014	12.28
29	A	963	922	13.64
30	A	941	901	0.08
31	A	808	774	1.15
32	A	391	374	86.25
33	A	323	310	77.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.127	0.662	0.000
C2	0.127	-0.447	1.088
C3	0.127	-0.447	-1.088
C4	0.644	-1.433	0.000
O5	-0.884	1.676	0.000
H6	1.069	1.215	0.000
H7	0.731	-0.286	1.985
H8	-0.899	-0.693	1.392
H9	0.731	-0.286	-1.985
H10	-0.899	-0.693	-1.392
H11	1.736	-1.506	0.000
H12	0.226	-2.442	0.000
H13	-1.769	1.263	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5541	1.5541	2.1580	1.4317	1.0925	2.2812	2.1972	2.2812	2.1972	2.6999	3.1059	1.9883
C2	1.5541		2.1768	1.5569	2.5912	2.1989	1.0929	1.0976	3.1359	2.6957	2.2124	2.2748	2.7751
C3	1.5541	2.1768		1.5569	2.5912	2.1989	3.1359	2.6957	1.0929	1.0976	2.2124	2.2748	2.7751
C4	2.1580	1.5569	1.5569		3.4642	2.6819	2.2935	2.2058	2.2935	2.2058	1.0944	1.0923	3.6176
O5	1.4317	2.5912	2.5912	3.4642		2.0067	3.2249	2.7484	3.2249	2.7484	4.1217	4.2653	0.9766
H6	1.0925	2.1989	2.1989	2.6819	2.0067		2.5114	3.0745	2.5114	3.0745	2.8013	3.7531	2.8382
H7	2.2812	1.0929	3.1359	2.2935	3.2249	2.5114		1.7813	3.9691	3.7718	2.5366	2.9733	3.5481
H8	2.1972	1.0976	2.6957	2.2058	2.7484	3.0745	1.7813		3.7718	2.7848	3.0887	2.5025	2.5538
H9	2.2812	3.1359	1.0929	2.2935	3.2249	2.5114	3.9691	3.7718		1.7813	2.5366	2.9733	3.5481
H10	2.1972	2.6957	1.0976	2.2058	2.7484	3.0745	3.7718	2.7848	1.7813		3.0887	2.5025	2.5538
H11	2.6999	2.2124	2.2124	1.0944	4.1217	2.8013	2.5366	3.0887	2.5366	3.0887		1.7766	4.4662
H12	3.1059	2.2748	2.2748	1.0923	4.2653	3.7531	2.9733	2.5025	2.9733	2.5025	1.7766		4.2078
H13	1.9883	2.7751	2.7751	3.6176	0.9766	2.8382	3.5481	2.5538	3.5481	2.5538	4.4662	4.2078

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.846	C1	C2	H7	117.997
C1	C2	H8	110.736	C1	C3	C4	87.846
C1	C3	H9	117.997	C1	C3	H10	110.736
C1	O5	H13	109.860	C2	C1	C3	88.908
C2	C1	O5	120.370	C2	C1	H6	111.172
C2	C4	C3	88.707	C2	C4	H11	111.934
C2	C4	H12	117.258	C3	C1	O5	120.370
C3	C1	H6	111.172	C3	C4	H11	111.934
C3	C4	H12	117.258	C4	C2	H7	118.853
C4	C2	H8	111.221	C4	C3	H9	118.853
C4	C3	H10	111.221	O5	C1	H6	104.509
H7	C2	H8	108.822	H9	C3	H10	108.822
H11	C4	H12	108.676

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: B3PW91/6-31G

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	0.079
2	C	-0.327
3	C	-0.327
4	C	-0.323
5	O	-0.616
6	H	0.180
7	H	0.167
8	H	0.154
9	H	0.167
10	H	0.154
11	H	0.170
12	H	0.162
13	H	0.360

	x	y	z	Total
	-0.314	-1.984	0.000	2.009
CHELPG
AIM
ESP

	x	y	z
x	6.557	-0.351	0.000
y	-0.351	6.430	0.000
z	0.000	0.000	6.143

<r²>	111.047
(<r²>)^1/2	10.538

All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: B3PW91/6-31G

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)