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	hartrees
Energy at 0K	-231.716988
Energy at 298.15K	-231.726830
HF Energy	-230.966817
Nuclear repulsion energy	185.306752

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3874	3628	15.35
2	A	3234	3028	44.82
3	A	3217	3012	16.94
4	A	3169	2968	20.18
5	A	3162	2961	24.21
6	A	3139	2940	14.09
7	A	1570	1471	4.86
8	A	1546	1448	5.33
9	A	1464	1371	70.46
10	A	1369	1282	1.38
11	A	1305	1223	18.85
12	A	1252	1173	0.10
13	A	1185	1110	84.75
14	A	1110	1040	68.99
15	A	1019	954	17.07
16	A	943	883	1.93
17	A	782	732	3.42
18	A	617	578	2.52
19	A	475	445	4.79
20	A	216	203	2.25
21	A	3217	3012	29.24
22	A	3135	2936	30.57
23	A	1532	1435	0.53
24	A	1340	1255	0.88
25	A	1292	1210	0.58
26	A	1281	1199	0.11
27	A	1220	1142	0.00
28	A	1078	1010	9.99
29	A	968	907	5.08
30	A	953	893	0.18
31	A	814	763	0.83
32	A	403	378	54.09
33	A	321	300	67.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.102	0.651	0.000
C2	0.102	-0.455	1.073
C3	0.102	-0.455	-1.073
C4	0.712	-1.383	0.000
O5	-0.882	1.662	0.000
H6	1.060	1.172	0.000
H7	0.637	-0.285	2.005
H8	-0.925	-0.755	1.297
H9	0.637	-0.285	-2.005
H10	-0.925	-0.755	-1.297
H11	1.799	-1.323	0.000
H12	0.415	-2.429	0.000
H13	-1.739	1.217	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5413	1.5413	2.1238	1.4101	1.0909	2.2769	2.1708	2.2769	2.1708	2.6038	3.0968	1.9252
C2	1.5413		2.1456	1.5439	2.5690	2.1722	1.0886	1.0924	3.1290	2.5996	2.1878	2.2687	2.7079
C3	1.5413	2.1456		1.5439	2.5690	2.1722	3.1290	2.5996	1.0886	1.0924	2.1878	2.2687	2.7079
C4	2.1238	1.5439	1.5439		3.4365	2.5787	2.2875	2.1804	2.2875	2.1804	1.0894	1.0878	3.5724
O5	1.4101	2.5690	2.5690	3.4365		2.0029	3.1807	2.7428	3.1807	2.7428	4.0121	4.2919	0.9654
H6	1.0909	2.1722	2.1722	2.5787	2.0029		2.5147	3.0553	2.5147	3.0553	2.6022	3.6589	2.7992
H7	2.2769	1.0886	3.1290	2.2875	3.1807	2.5147		1.7781	4.0107	3.6828	2.5398	2.9445	3.4523
H8	2.1708	1.0924	2.5996	2.1804	2.7428	3.0553	1.7781		3.6828	2.5935	3.0701	2.5064	2.4961
H9	2.2769	3.1290	1.0886	2.2875	3.1807	2.5147	4.0107	3.6828		1.7781	2.5398	2.9445	3.4523
H10	2.1708	2.5996	1.0924	2.1804	2.7428	3.0553	3.6828	2.5935	1.7781		3.0701	2.5064	2.4961
H11	2.6038	2.1878	2.1878	1.0894	4.0121	2.6022	2.5398	3.0701	2.5398	3.0701		1.7721	4.3551
H12	3.0968	2.2687	2.2687	1.0878	4.2919	3.6589	2.9445	2.5064	2.9445	2.5064	1.7721		4.2349
H13	1.9252	2.7079	2.7079	3.5724	0.9654	2.7992	3.4523	2.4961	3.4523	2.4961	4.3551	4.2349

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	87.002	C1	C2	H7	118.933
C1	C2	H8	109.855	C1	C3	C4	87.002
C1	C3	H9	118.933	C1	C3	H10	109.855
C1	O5	H13	106.782	C2	C1	C3	88.221
C2	C1	O5	120.958	C2	C1	H6	110.050
C2	C4	C3	88.032	C2	C4	H11	111.191
C2	C4	H12	118.060	C3	C1	O5	120.958
C3	C1	H6	110.050	C3	C4	H11	111.191
C3	C4	H12	118.060	C4	C2	H7	119.669
C4	C2	H8	110.426	C4	C3	H9	119.669
C4	C3	H10	110.426	O5	C1	H6	105.716
H7	C2	H8	109.225	H9	C3	H10	109.225
H11	C4	H12	108.973

All results from a given calculation for C₄H₈O (Cyclobutanol)

using model chemistry: MP2/6-31G**

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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All results from a given calculation for C4H8O (Cyclobutanol)

using model chemistry: MP2/6-31G**

States and conformations

All results from a given calculation for C₄H₈O (Cyclobutanol)