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	hartrees
Energy at 0K	-233.221086
Energy at 298.15K	-233.232297
HF Energy	-232.248292
Nuclear repulsion energy	200.111482

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3807	3628	19.16
2	A'	3168	3019	33.62
3	A'	3163	3014	2.52
4	A'	3146	2998	42.74
5	A'	3071	2926	10.21
6	A'	3058	2914	21.90
7	A'	1532	1460	9.64
8	A'	1521	1449	4.04
9	A'	1500	1429	0.06
10	A'	1426	1359	4.09
11	A'	1409	1342	30.53
12	A'	1365	1301	18.14
13	A'	1246	1187	43.42
14	A'	1164	1109	54.99
15	A'	1037	988	10.60
16	A'	949	905	34.15
17	A'	941	897	6.12
18	A'	764	728	3.57
19	A'	456	434	9.26
20	A'	413	393	0.25
21	A'	340	324	1.17
22	A'	281	268	0.08
23	A"	3168	3018	24.67
24	A"	3162	3013	3.92
25	A"	3141	2993	1.74
26	A"	3055	2911	14.88
27	A"	1513	1442	3.69
28	A"	1496	1426	0.07
29	A"	1487	1417	0.04
30	A"	1400	1334	19.73
31	A"	1279	1219	15.14
32	A"	1054	1005	0.87
33	A"	961	916	0.00
34	A"	928	884	0.04
35	A"	462	440	8.98
36	A"	341	325	7.94
37	A"	293	280	56.61
38	A"	258	246	34.19
39	A"	206	196	4.94

Atom	x (Å)	y (Å)	z (Å)
C1	-0.003	0.021	0.000
O2	-0.481	1.368	0.000
C3	1.510	0.138	0.000
C4	-0.481	-0.705	1.251
C5	-0.481	-0.705	-1.251
H6	-1.444	1.345	0.000
H7	1.969	-0.850	0.000
H8	1.840	0.682	-0.885
H9	1.840	0.682	0.885
H10	-0.091	-1.722	1.288
H11	-0.091	-1.722	-1.288
H12	-0.151	-0.167	2.139
H13	-1.572	-0.760	1.264
H14	-0.151	-0.167	-2.139
H15	-1.572	-0.760	-1.264

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4295	1.5171	1.5234	1.5234	1.9575	2.1552	2.1480	2.1480	2.1693	2.1693	2.1528	2.1608	2.1528	2.1608
O2	1.4295		2.3402	2.4209	2.4209	0.9632	3.3048	2.5769	2.5769	3.3706	3.3706	2.6536	2.7044	2.6536	2.7044
C3	1.5171	2.3402		2.4980	2.4980	3.1911	1.0896	1.0896	1.0896	2.7718	2.7718	2.7256	3.4498	2.7256	3.4498
C4	1.5234	2.4209	2.4980		2.5025	2.5873	2.7548	3.4454	2.7281	1.0906	2.7637	1.0896	1.0922	3.4489	2.7420
C5	1.5234	2.4209	2.4980	2.5025		2.5873	2.7548	2.7281	3.4454	2.7637	1.0906	3.4489	2.7420	1.0896	1.0922
H6	1.9575	0.9632	3.1911	2.5873	2.5873		4.0579	3.4650	3.4650	3.5917	3.5917	2.9215	2.4586	2.9215	2.4586
H7	2.1552	3.3048	1.0896	2.7548	2.7548	4.0579		1.7737	1.7737	2.5811	2.5811	3.0882	3.7605	3.0882	3.7605
H8	2.1480	2.5769	1.0896	3.4454	2.7281	3.4650	1.7737		1.7697	3.7721	3.1094	3.7187	4.2818	2.5013	3.7230
H9	2.1480	2.5769	1.0896	2.7281	3.4454	3.4650	1.7737	1.7697		3.1094	3.7721	2.5013	3.7230	3.7187	4.2818
H10	2.1693	3.3706	2.7718	1.0906	2.7637	3.5917	2.5811	3.7721	3.1094		2.5769	1.7740	1.7665	3.7647	3.1039
H11	2.1693	3.3706	2.7718	2.7637	1.0906	3.5917	2.5811	3.1094	3.7721	2.5769		3.7647	3.1039	1.7740	1.7665
H12	2.1528	2.6536	2.7256	1.0896	3.4489	2.9215	3.0882	3.7187	2.5013	1.7740	3.7647		1.7712	4.2789	3.7354
H13	2.1608	2.7044	3.4498	1.0922	2.7420	2.4586	3.7605	4.2818	3.7230	1.7665	3.1039	1.7712		3.7354	2.5277
H14	2.1528	2.6536	2.7256	3.4489	1.0896	2.9215	3.0882	2.5013	3.7187	3.7647	1.7740	4.2789	3.7354		1.7712
H15	2.1608	2.7044	3.4498	2.7420	1.0922	2.4586	3.7605	3.7230	4.2818	3.1039	1.7665	3.7354	2.5277	1.7712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H2	33.681	C1	C5	H3	34.675
C1	C5	H4	34.780	C1	C9	H6	30.783
C1	C9	H7	65.869	C1	C9	H8	65.674
C1	C13	H10	66.175	C1	C13	H11	44.317
C1	C13	H12	65.519	C1	O15	H14	65.519
H2	C5	H3	56.791	H2	C5	H4	58.879
H3	C5	H4	59.942	C5	C1	C9	138.960
C5	C1	C13	94.605	C5	C1	O15	28.294
H6	C9	H7	96.138	H6	C9	H8	75.205
H7	C9	H8	60.076	C9	C1	C13	119.544
C9	C1	O15	167.151	H10	C13	H11	56.111
H10	C13	H12	60.192	H11	C13	H12	97.324
C13	C1	O15	71.592

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

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

using model chemistry: MP2/aug-cc-pVTZ

States and conformations

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