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	hartrees
Energy at 0K	-232.463331
Energy at 298.15K	-232.472975
HF Energy	-232.463331
Nuclear repulsion energy	184.440838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3776	3644	9.52
2	A'	3123	3013	65.60
3	A'	3104	2995	24.38
4	A'	3064	2956	19.45
5	A'	3063	2955	32.14
6	A'	3041	2934	17.99
7	A'	1517	1464	4.47
8	A'	1496	1443	4.21
9	A'	1434	1384	66.56
10	A'	1333	1287	0.72
11	A'	1266	1222	14.22
12	A'	1218	1175	0.05
13	A'	1137	1097	112.85
14	A'	1082	1044	45.43
15	A'	982	947	14.03
16	A'	906	874	0.63
17	A'	747	721	2.91
18	A'	594	573	2.50
19	A'	441	426	3.78
20	A'	179	172	1.43
21	A"	3103	2994	39.94
22	A"	3037	2930	48.65
23	A"	1480	1428	0.12
24	A"	1292	1247	1.06
25	A"	1251	1207	0.39
26	A"	1245	1201	0.07
27	A"	1182	1141	0.00
28	A"	1035	999	7.08
29	A"	933	900	4.52
30	A"	918	886	0.82
31	A"	775	748	0.81
32	A"	400	386	51.26
33	A"	311	300	47.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.113	0.664	0.000
C2	0.113	-0.448	1.084
C3	0.113	-0.448	-1.084
C4	0.663	-1.416	0.000
O5	-0.869	1.667	0.000
H6	1.069	1.196	0.000
H7	0.695	-0.288	1.995
H8	-0.914	-0.711	1.363
H9	0.695	-0.288	-1.995
H10	-0.914	-0.711	-1.363
H11	1.756	-1.446	0.000
H12	0.286	-2.441	0.000
H13	-1.730	1.234	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5524	1.5524	2.1512	1.4039	1.0941	2.2857	2.1915	2.2857	2.1915	2.6746	3.1092	1.9292
C2	1.5524		2.1672	1.5538	2.5712	2.1889	1.0932	1.0962	3.1373	2.6666	2.2073	2.2749	2.7204
C3	1.5524	2.1672		1.5538	2.5712	2.1889	3.1373	2.6666	1.0932	1.0962	2.2073	2.2749	2.7204
C4	2.1512	1.5538	1.5538		3.4427	2.6435	2.2922	2.2008	2.2922	2.2008	1.0934	1.0919	3.5710
O5	1.4039	2.5712	2.5712	3.4427		1.9940	3.2011	2.7414	3.2011	2.7414	4.0726	4.2671	0.9635
H6	1.0941	2.1889	2.1889	2.6435	1.9940		2.5146	3.0703	2.5146	3.0703	2.7308	3.7201	2.7989
H7	2.2857	1.0932	3.1373	2.2922	3.2011	2.5146		1.7793	3.9903	3.7478	2.5397	2.9635	3.4895
H8	2.1915	1.0962	2.6666	2.2008	2.7414	3.0703	1.7793		3.7478	2.7266	3.0871	2.5083	2.5117
H9	2.2857	3.1373	1.0932	2.2922	3.2011	2.5146	3.9903	3.7478		1.7793	2.5397	2.9635	3.4895
H10	2.1915	2.6666	1.0962	2.2008	2.7414	3.0703	3.7478	2.7266	1.7793		3.0871	2.5083	2.5117
H11	2.6746	2.2073	2.2073	1.0934	4.0726	2.7308	2.5397	3.0871	2.5397	3.0871		1.7745	4.3979
H12	3.1092	2.2749	2.2749	1.0919	4.2671	3.7201	2.9635	2.5083	2.9635	2.5083	1.7745		4.1919
H13	1.9292	2.7204	2.7204	3.5710	0.9635	2.7989	3.4895	2.5117	3.4895	2.5117	4.3979	4.1919

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.667	C1	C2	H7	118.499
C1	C2	H8	110.481	C1	C3	C4	87.667
C1	C3	H9	118.499	C1	C3	H10	110.481
C1	O5	H13	107.703	C2	C1	C3	88.537
C2	C1	O5	120.780	C2	C1	H6	110.402
C2	C4	C3	88.438	C2	C4	H11	111.813
C2	C4	H12	117.542	C3	C1	O5	120.780
C3	C1	H6	110.402	C3	C4	H11	111.813
C3	C4	H12	117.542	C4	C2	H7	118.962
C4	C2	H8	111.122	C4	C3	H9	118.962
C4	C3	H10	111.122	O5	C1	H6	105.253
H7	C2	H8	108.716	H9	C3	H10	108.716
H11	C4	H12	108.589

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: TPSSh/6-31G(2df,p)

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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All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)