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	hartrees
Energy at 0K	-233.279474
Energy at 298.15K	-233.290757
HF Energy	-232.245702
Nuclear repulsion energy	201.052336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3840	3646	18.59
2	A'	3179	3019	32.54
3	A'	3173	3012	4.16
4	A'	3154	2994	42.11
5	A'	3095	2939	9.34
6	A'	3082	2926	23.25
7	A'	1540	1462	9.94
8	A'	1529	1452	4.17
9	A'	1509	1433	0.05
10	A'	1428	1356	6.84
11	A'	1414	1342	36.11
12	A'	1372	1303	17.49
13	A'	1256	1192	40.67
14	A'	1172	1113	60.73
15	A'	1037	984	9.20
16	A'	960	911	34.68
17	A'	941	894	0.89
18	A'	774	735	2.71
19	A'	456	433	9.40
20	A'	409	388	0.16
21	A'	344	326	1.09
22	A'	287	272	0.07
23	A"	3177	3016	25.37
24	A"	3171	3011	3.10
25	A"	3149	2990	2.32
26	A"	3079	2923	13.67
27	A"	1522	1445	3.27
28	A"	1505	1429	0.06
29	A"	1495	1420	0.02
30	A"	1402	1331	22.60
31	A"	1286	1221	15.44
32	A"	1053	999	0.89
33	A"	959	910	0.00
34	A"	928	881	0.12
35	A"	464	440	11.78
36	A"	347	329	15.54
37	A"	312	296	66.34
38	A"	271	258	18.18
39	A"	211	200	1.94

Atom	x (Å)	y (Å)	z (Å)
C1	-0.003	0.020	0.000
O2	-0.478	1.361	0.000
C3	1.502	0.138	0.000
C4	-0.478	-0.701	1.245
C5	-0.478	-0.701	-1.245
H6	-1.438	1.326	0.000
H7	1.959	-0.846	0.000
H8	1.828	0.680	-0.881
H9	1.828	0.680	0.881
H10	-0.086	-1.713	1.285
H11	-0.086	-1.713	-1.285
H12	-0.153	-0.161	2.128
H13	-1.564	-0.758	1.255
H14	-0.153	-0.161	-2.128
H15	-1.564	-0.758	-1.255

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4223	1.5089	1.5152	1.5152	1.9402	2.1448	2.1361	2.1361	2.1592	2.1592	2.1408	2.1490	2.1408	2.1490
O2	1.4223		2.3271	2.4083	2.4083	0.9605	3.2882	2.5610	2.5610	3.3546	3.3546	2.6361	2.6913	2.6361	2.6913
C3	1.5089	2.3271		2.4845	2.4845	3.1707	1.0853	1.0850	1.0850	2.7562	2.7562	2.7118	3.4317	2.7118	3.4317
C4	1.5152	2.4083	2.4845		2.4897	2.5649	2.7406	3.4271	2.7122	1.0863	2.7527	1.0850	1.0877	3.4311	2.7258
C5	1.5152	2.4083	2.4845	2.4897		2.5649	2.7406	2.7122	3.4271	2.7527	1.0863	3.4311	2.7258	1.0850	1.0877
H6	1.9402	0.9605	3.1707	2.5649	2.5649		4.0323	3.4439	3.4439	3.5657	3.5657	2.8966	2.4358	2.8966	2.4358
H7	2.1448	3.2882	1.0853	2.7406	2.7406	4.0323		1.7674	1.7674	2.5659	2.5659	3.0753	3.7411	3.0753	3.7411
H8	2.1361	2.5610	1.0850	3.4271	2.7122	3.4439	1.7674		1.7629	3.7525	3.0905	3.6994	4.2588	2.4865	3.7032
H9	2.1361	2.5610	1.0850	2.7122	3.4271	3.4439	1.7674	1.7629		3.0905	3.7525	2.4865	3.7032	3.6994	4.2588
H10	2.1592	3.3546	2.7562	1.0863	2.7527	3.5657	2.5659	3.7525	3.0905		2.5696	1.7676	1.7602	3.7497	3.0896
H11	2.1592	3.3546	2.7562	2.7527	1.0863	3.5657	2.5659	3.0905	3.7525	2.5696		3.7497	3.0896	1.7676	1.7602
H12	2.1408	2.6361	2.7118	1.0850	3.4311	2.8966	3.0753	3.6994	2.4865	1.7676	3.7497		1.7641	4.2557	3.7135
H13	2.1490	2.6913	3.4317	1.0877	2.7258	2.4358	3.7411	4.2588	3.7032	1.7602	3.0896	1.7641		3.7135	2.5090
H14	2.1408	2.6361	2.7118	3.4311	1.0850	2.8966	3.0753	2.4865	3.6994	3.7497	1.7676	4.2557	3.7135		1.7641
H15	2.1490	2.6913	3.4317	2.7258	1.0877	2.4358	3.7411	3.7032	4.2588	3.0896	1.7602	3.7135	2.5090	1.7641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H2	33.682	C1	C5	H3	34.679
C1	C5	H4	34.757	C1	C9	H6	30.640
C1	C9	H7	65.871	C1	C9	H8	65.629
C1	C13	H10	66.189	C1	C13	H11	44.314
C1	C13	H12	65.475	C1	O15	H14	65.475
H2	C5	H3	56.775	H2	C5	H4	58.876
H3	C5	H4	59.930	C5	C1	C9	139.014
C5	C1	C13	94.542	C5	C1	O15	28.354
H6	C9	H7	96.013	H6	C9	H8	75.170
H7	C9	H8	60.084	C9	C1	C13	119.582
C9	C1	O15	167.274	H10	C13	H11	56.260
H10	C13	H12	60.205	H11	C13	H12	97.391
C13	C1	O15	71.431

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

using model chemistry: MP2=FULL/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 (Ethanol, 1,1-dimethyl-)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

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