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	hartrees
Energy at 0K	-230.194971
Energy at 298.15K	-230.204639
HF Energy	-229.664480
Nuclear repulsion energy	180.998311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3464	3358	2.45
2	A	3144	3047	43.60
3	A	3129	3032	8.32
4	A	3090	2995	14.30
5	A	3076	2982	19.58
6	A	3052	2958	14.91
7	A	1567	1519	2.60
8	A	1553	1505	8.32
9	A	1434	1390	47.70
10	A	1377	1335	0.86
11	A	1275	1236	20.17
12	A	1243	1205	0.61
13	A	1119	1084	24.93
14	A	1088	1055	105.23
15	A	945	916	8.40
16	A	895	868	1.36
17	A	740	717	4.79
18	A	607	588	2.39
19	A	437	423	5.75
20	A	186	181	2.57
21	A	3128	3032	23.03
22	A	3048	2954	23.33
23	A	1538	1491	2.79
24	A	1329	1288	0.00
25	A	1292	1252	1.02
26	A	1273	1234	0.00
27	A	1202	1165	0.09
28	A	1037	1005	3.55
29	A	921	893	20.41
30	A	867	841	0.00
31	A	796	772	1.12
32	A	391	379	105.09
33	A	328	318	31.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.114	0.673	0.000
C2	0.114	-0.463	1.106
C3	0.114	-0.463	-1.106
C4	0.691	-1.443	0.000
O5	-0.894	1.711	0.000
H6	1.079	1.193	0.000
H7	0.695	-0.297	2.018
H8	-0.922	-0.738	1.353
H9	0.695	-0.297	-2.018
H10	-0.922	-0.738	-1.353
H11	1.787	-1.429	0.000
H12	0.323	-2.473	0.000
H13	-1.780	1.259	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5855	1.5855	2.1933	1.4471	1.0960	2.3133	2.2125	2.3133	2.2125	2.6871	3.1532	1.9829
C2	1.5855		2.2117	1.5861	2.6394	2.2124	1.0943	1.1000	3.1818	2.6823	2.2263	2.3037	2.7887
C3	1.5855	2.2117		1.5861	2.6394	2.2124	3.1818	2.6823	1.0943	1.1000	2.2263	2.3037	2.7887
C4	2.1933	1.5861	1.5861		3.5299	2.6640	2.3208	2.2199	2.3208	2.2199	1.0968	1.0938	3.6614
O5	1.4471	2.6394	2.6394	3.5299		2.0406	3.2606	2.7980	3.2606	2.7980	4.1297	4.3575	0.9946
H6	1.0960	2.2124	2.2124	2.6640	2.0406		2.5373	3.0922	2.5373	3.0922	2.7159	3.7428	2.8603
H7	2.3133	1.0943	3.1818	2.3208	3.2606	2.5373		1.8034	4.0361	3.7649	2.5588	2.9912	3.5528
H8	2.2125	1.1000	2.6823	2.2199	2.7980	3.0922	1.8034		3.7649	2.7061	3.1062	2.5279	2.5603
H9	2.3133	3.1818	1.0943	2.3208	3.2606	2.5373	4.0361	3.7649		1.8034	2.5588	2.9912	3.5528
H10	2.2125	2.6823	1.1000	2.2199	2.7980	3.0922	3.7649	2.7061	1.8034		3.1062	2.5279	2.5603
H11	2.6871	2.2263	2.2263	1.0968	4.1297	2.7159	2.5588	3.1062	2.5588	3.1062		1.7984	4.4672
H12	3.1532	2.3037	2.3037	1.0938	4.3575	3.7428	2.9912	2.5279	2.9912	2.5279	1.7984		4.2838
H13	1.9829	2.7887	2.7887	3.6614	0.9946	2.8603	3.5528	2.5603	3.5528	2.5603	4.4672	4.2838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.506	C1	C2	H7	118.207
C1	C2	H8	109.621	C1	C3	C4	87.506
C1	C3	H9	118.207	C1	C3	H10	109.621
C1	O5	H13	107.147	C2	C1	C3	88.452
C2	C1	O5	120.927	C2	C1	H6	109.848
C2	C4	C3	88.410	C2	C4	H11	110.843
C2	C4	H12	117.365	C3	C1	O5	120.927
C3	C1	H6	109.848	C3	C4	H11	110.843
C3	C4	H12	117.365	C4	C2	H7	118.812
C4	C2	H8	110.153	C4	C3	H9	118.812
C4	C3	H10	110.153	O5	C1	H6	105.896
H7	C2	H8	110.540	H9	C3	H10	110.540
H11	C4	H12	110.359

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: QCISD/3-21G

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: QCISD/3-21G

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)