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	hartrees
Energy at 0K	-233.770366
Energy at 298.15K	-233.781485
HF Energy	-233.770366
Nuclear repulsion energy	193.036618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3788	3665	16.45
2	A	3102	3002	41.84
3	A	3101	3000	9.10
4	A	3083	2983	59.21
5	A	3079	2979	24.56
6	A	3039	2940	31.21
7	A	3028	2929	11.31
8	A	3027	2929	40.52
9	A	3015	2917	11.60
10	A	2993	2896	18.24
11	A	1509	1459	6.62
12	A	1497	1449	13.54
13	A	1496	1447	0.05
14	A	1494	1446	3.48
15	A	1479	1431	0.31
16	A	1416	1370	14.13
17	A	1409	1364	20.18
18	A	1405	1359	12.94
19	A	1390	1345	3.51
20	A	1335	1291	1.25
21	A	1327	1283	5.09
22	A	1258	1217	7.53
23	A	1177	1139	12.81
24	A	1131	1094	17.61
25	A	1088	1053	64.36
26	A	1033	999	6.32
27	A	1002	969	14.57
28	A	980	948	14.65
29	A	916	887	19.13
30	A	816	790	6.10
31	A	769	744	0.78
32	A	494	478	8.37
33	A	460	445	5.74
34	A	376	364	5.05
35	A	255	246	34.17
36	A	249	241	53.71
37	A	227	219	23.35
38	A	211	204	0.12
39	A	115	112	0.18

Atom	x (Å)	y (Å)	z (Å)
O1	-0.554	1.413	0.054
H2	-0.705	1.462	1.005
C3	-1.785	-0.689	-0.014
H4	-1.951	-0.737	1.066
H5	-1.769	-1.712	-0.393
C6	-0.479	0.032	-0.328
H7	-0.345	0.065	-1.412
C8	0.735	-0.662	0.295
H9	0.710	-1.717	0.011
H10	0.627	-0.639	1.386
C11	2.072	-0.047	-0.113
H12	2.227	-0.129	-1.191
H13	2.110	1.011	0.146
H14	2.903	-0.551	0.380
H15	-2.626	-0.165	-0.466

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9643	2.4363	2.7558	3.3825	1.4339	2.0027	2.4539	3.3758	2.7156	3.0089	3.4145	2.6961	3.9894	2.6558
H2	0.9643		2.6134	2.5276	3.6278	1.9672	2.8152	2.6620	3.6189	2.5157	3.3521	3.9935	2.9780	4.1785	2.9158
C3	2.4363	2.6134		1.0938	1.0912	1.5241	2.1438	2.5386	2.6984	2.7888	3.9109	4.2179	4.2526	4.7068	1.0896
H4	2.7558	2.5276	1.0938		1.7643	2.1678	3.0599	2.7955	3.0259	2.5995	4.2486	4.7872	4.5161	4.9063	1.7691
H5	3.3825	3.6278	1.0912	1.7643		2.1708	2.4952	2.8014	2.5120	3.1714	4.1961	4.3719	4.7703	4.8768	1.7703
C6	1.4339	1.9672	1.5241	2.1678	2.1708		1.0932	1.5308	2.1426	2.1469	2.5614	2.8450	2.8083	3.5049	2.1605
H7	2.0027	2.8152	2.1438	3.0599	2.4952	1.0932		2.1460	2.5123	3.0438	2.7455	2.5879	3.0573	3.7604	2.4807
C8	2.4539	2.6620	2.5386	2.7955	2.8014	1.5308	2.1460		1.0935	1.0966	1.5271	2.1719	2.1703	2.1731	3.4818
H9	3.3758	3.6189	2.6984	3.0259	2.5120	2.1426	2.5123	1.0935		1.7496	2.1590	2.5038	3.0693	2.5119	3.7105
H10	2.7156	2.5157	2.7888	2.5995	3.1714	2.1469	3.0438	1.0966	1.7496		2.1646	3.0756	2.5414	2.4904	3.7731
C11	3.0089	3.3521	3.9109	4.2486	4.1961	2.5614	2.7455	1.5271	2.1590	2.1646		1.0920	1.0892	1.0905	4.7128
H12	3.4145	3.9935	4.2179	4.7872	4.3719	2.8450	2.5879	2.1719	2.5038	3.0756	1.0920		1.7601	1.7622	4.9069
H13	2.6961	2.9780	4.2526	4.5161	4.7703	2.8083	3.0573	2.1703	3.0693	2.5414	1.0892	1.7601		1.7667	4.9184
H14	3.9894	4.1785	4.7068	4.9063	4.8768	3.5049	3.7604	2.1731	2.5119	2.4904	1.0905	1.7622	1.7667		5.6075
H15	2.6558	2.9158	1.0896	1.7691	1.7703	2.1605	2.4807	3.4818	3.7105	3.7731	4.7128	4.9069	4.9184	5.6075

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.865	O1	C6	H7	104.020
O1	C6	C8	111.688	H2	O1	C6	108.639
C3	C6	H7	108.875	C3	C6	C8	112.407
H4	C3	H5	107.695	H4	C3	C6	110.733
H4	C3	H15	108.242	H5	C3	C6	111.129
H5	C3	H15	108.538	C6	C3	H15	110.400
C6	C8	H9	108.308	C6	C8	H10	108.463
C6	C8	C11	113.783	H7	C6	C8	108.587
C8	C11	H12	110.953	C8	C11	H13	110.996
C8	C11	H14	111.146	H9	C8	H10	106.041
H9	C8	C11	109.840	H10	C8	C11	110.098
H12	C11	H13	107.600	H12	C11	H14	107.698
H13	C11	H14	108.300

All results from a given calculation for C₄H₁₀O (2-Butanol, (.+/-.)-)

using model chemistry: B3LYP/aug-cc-pVTZ

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 C4H10O (2-Butanol, (.+/-.)-)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₁₀O (2-Butanol, (.+/-.)-)