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	hartrees
Energy at 0K	-232.926976
Energy at 298.15K	-232.938392
HF Energy	-232.152144
Nuclear repulsion energy	199.687227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3790	3556	9.79
2	A'	3196	2998	47.27
3	A'	3189	2993	1.20
4	A'	3171	2975	50.77
5	A'	3109	2917	6.96
6	A'	3095	2904	25.63
7	A'	1577	1480	8.78
8	A'	1567	1470	5.24
9	A'	1547	1452	0.03
10	A'	1487	1395	4.59
11	A'	1473	1382	37.27
12	A'	1426	1338	26.16
13	A'	1317	1236	52.93
14	A'	1212	1137	62.74
15	A'	1068	1002	11.05
16	A'	989	928	28.94
17	A'	969	909	0.36
18	A'	779	731	2.49
19	A'	475	446	9.97
20	A'	428	401	0.53
21	A'	353	331	1.47
22	A'	292	274	0.05
23	A"	3196	2999	30.43
24	A"	3190	2993	4.05
25	A"	3165	2969	2.12
26	A"	3090	2900	12.63
27	A"	1559	1463	2.73
28	A"	1544	1449	0.07
29	A"	1536	1441	0.04
30	A"	1461	1371	19.36
31	A"	1325	1243	20.82
32	A"	1085	1018	1.50
33	A"	990	929	0.00
34	A"	956	897	0.07
35	A"	481	452	13.38
36	A"	356	334	29.94
37	A"	335	314	91.11
38	A"	282	265	1.68
39	A"	229	215	2.61

Atom	x (Å)	y (Å)	z (Å)
C1	-0.001	0.018	0.000
O2	-0.483	1.362	0.000
C3	1.515	0.145	0.000
C4	-0.483	-0.705	1.257
C5	-0.483	-0.705	-1.257
H6	-1.450	1.331	0.000
H7	1.987	-0.842	0.000
H8	1.842	0.695	-0.887
H9	1.842	0.695	0.887
H10	-0.091	-1.727	1.305
H11	-0.091	-1.727	-1.305
H12	-0.156	-0.159	2.147
H13	-1.578	-0.762	1.270
H14	-0.156	-0.159	-2.147
H15	-1.578	-0.762	-1.270

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4277	1.5218	1.5284	1.5284	1.9550	2.1664	2.1548	2.1548	2.1807	2.1807	2.1597	2.1698	2.1597	2.1698
O2	1.4277		2.3394	2.4199	2.4199	0.9682	3.3105	2.5761	2.5761	3.3761	3.3761	2.6514	2.7070	2.6514	2.7070
C3	1.5218	2.3394		2.5090	2.5090	3.1936	1.0945	1.0938	1.0938	2.7902	2.7902	2.7373	3.4646	2.7373	3.4646
C4	1.5284	2.4199	2.5090		2.5149	2.5811	2.7745	3.4589	2.7387	1.0951	2.7863	1.0939	1.0968	3.4634	2.7552
C5	1.5284	2.4199	2.5090	2.5149		2.5811	2.7745	2.7387	3.4589	2.7863	1.0951	3.4634	2.7552	1.0939	1.0968
H6	1.9550	0.9682	3.1936	2.5811	2.5811		4.0664	3.4685	3.4685	3.5914	3.5914	2.9162	2.4516	2.9162	2.4516
H7	2.1664	3.3105	1.0945	2.7745	2.7745	4.0664		1.7811	1.7811	2.6077	2.6077	3.1090	3.7850	3.1090	3.7850
H8	2.1548	2.5761	1.0938	3.4589	2.7387	3.4685	1.7811		1.7747	3.7954	3.1262	3.7316	4.2981	2.5110	3.7371
H9	2.1548	2.5761	1.0938	2.7387	3.4589	3.4685	1.7811	1.7747		3.1262	3.7954	2.5110	3.7371	3.7316	4.2981
H10	2.1807	3.3761	2.7902	1.0951	2.7863	3.5914	2.6077	3.7954	3.1262		2.6100	1.7807	1.7727	3.7918	3.1261
H11	2.1807	3.3761	2.7902	2.7863	1.0951	3.5914	2.6077	3.1262	3.7954	2.6100		3.7918	3.1261	1.7807	1.7727
H12	2.1597	2.6514	2.7373	1.0939	3.4634	2.9162	3.1090	3.7316	2.5110	1.7807	3.7918		1.7767	4.2938	3.7501
H13	2.1698	2.7070	3.4646	1.0968	2.7552	2.4516	3.7850	4.2981	3.7371	1.7727	3.1261	1.7767		3.7501	2.5401
H14	2.1597	2.6514	2.7373	3.4634	1.0939	2.9162	3.1090	2.5110	3.7316	3.7918	1.7807	4.2938	3.7501		1.7767
H15	2.1698	2.7070	3.4646	2.7552	1.0968	2.4516	3.7850	3.7371	4.2981	3.1261	1.7727	3.7501	2.5401	1.7767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H2	33.709	C1	C5	H3	34.570
C1	C5	H4	34.642	C1	C9	H6	30.709
C1	C9	H7	66.000	C1	C9	H8	65.682
C1	C13	H10	66.274	C1	C13	H11	44.203
C1	C13	H12	65.475	C1	O15	H14	65.475
H2	C5	H3	56.635	H2	C5	H4	58.692
H3	C5	H4	59.922	C5	C1	C9	139.184
C5	C1	C13	94.732	C5	C1	O15	28.281
H6	C9	H7	96.195	H6	C9	H8	75.177
H7	C9	H8	60.118	C9	C1	C13	119.571
C9	C1	O15	167.317	H10	C13	H11	56.591
H10	C13	H12	60.224	H11	C13	H12	97.496
C13	C1	O15	71.653

All results from a given calculation for C₄H₁₀O (Ethanol, 1,1-dimethyl-)

using model chemistry: MP3=FULL/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 C4H10O (Ethanol, 1,1-dimethyl-)

using model chemistry: MP3=FULL/6-31G*

States and conformations

All results from a given calculation for C₄H₁₀O (Ethanol, 1,1-dimethyl-)