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	hartrees
Energy at 0K	-232.913066
Energy at 298.15K	-232.924459
HF Energy	-232.151721
Nuclear repulsion energy	199.356188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3760	3559	8.51
2	A'	3171	3002	49.07
3	A'	3165	2995	1.30
4	A'	3146	2978	51.87
5	A'	3084	2919	7.18
6	A'	3070	2906	26.16
7	A'	1569	1485	8.38
8	A'	1559	1476	4.96
9	A'	1539	1457	0.02
10	A'	1480	1401	4.44
11	A'	1467	1388	35.70
12	A'	1421	1345	24.81
13	A'	1311	1241	51.00
14	A'	1208	1144	61.97
15	A'	1064	1007	10.61
16	A'	983	931	28.87
17	A'	965	913	0.40
18	A'	775	734	2.58
19	A'	474	448	9.79
20	A'	426	403	0.54
21	A'	351	332	1.48
22	A'	290	275	0.04
23	A"	3172	3002	31.82
24	A"	3165	2995	3.87
25	A"	3140	2972	2.15
26	A"	3066	2902	13.52
27	A"	1552	1469	2.56
28	A"	1537	1455	0.06
29	A"	1528	1447	0.04
30	A"	1455	1377	18.03
31	A"	1320	1250	20.32
32	A"	1080	1022	1.46
33	A"	986	933	0.00
34	A"	952	901	0.06
35	A"	479	454	13.14
36	A"	355	336	37.14
37	A"	337	319	83.60
38	A"	281	266	1.38
39	A"	227	215	2.45

Atom	x (Å)	y (Å)	z (Å)
C1	-0.002	0.018	0.000
O2	-0.483	1.365	0.000
C3	1.517	0.146	0.000
C4	-0.483	-0.707	1.260
C5	-0.483	-0.707	-1.260
H6	-1.453	1.334	0.000
H7	1.991	-0.843	0.000
H8	1.845	0.697	-0.889
H9	1.845	0.697	0.889
H10	-0.091	-1.730	1.308
H11	-0.091	-1.730	-1.308
H12	-0.156	-0.159	2.151
H13	-1.581	-0.765	1.273
H14	-0.156	-0.159	-2.151
H15	-1.581	-0.765	-1.273

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4302	1.5243	1.5311	1.5311	1.9588	2.1706	2.1591	2.1591	2.1851	2.1851	2.1639	2.1742	2.1639	2.1742
O2	1.4302		2.3426	2.4243	2.4243	0.9698	3.3160	2.5802	2.5802	3.3827	3.3827	2.6567	2.7127	2.6567	2.7127
C3	1.5243	2.3426		2.5133	2.5133	3.1987	1.0966	1.0960	1.0960	2.7959	2.7959	2.7423	3.4711	2.7423	3.4711
C4	1.5311	2.4243	2.5133		2.5194	2.5865	2.7798	3.4654	2.7441	1.0972	2.7918	1.0961	1.0990	3.4699	2.7610
C5	1.5311	2.4243	2.5133	2.5194		2.5865	2.7798	2.7441	3.4654	2.7918	1.0972	3.4699	2.7610	1.0961	1.0990
H6	1.9588	0.9698	3.1987	2.5865	2.5865		4.0739	3.4743	3.4743	3.5990	3.5990	2.9222	2.4577	2.9222	2.4577
H7	2.1706	3.3160	1.0966	2.7798	2.7798	4.0739		1.7842	1.7842	2.6137	2.6137	3.1150	3.7926	3.1150	3.7926
H8	2.1591	2.5802	1.0960	3.4654	2.7441	3.4743	1.7842		1.7777	3.8033	3.1329	3.7389	4.3066	2.5161	3.7444
H9	2.1591	2.5802	1.0960	2.7441	3.4654	3.4743	1.7842	1.7777		3.1329	3.8033	2.5161	3.7444	3.7389	4.3066
H10	2.1851	3.3827	2.7959	1.0972	2.7918	3.5990	2.6137	3.8033	3.1329		2.6159	1.7839	1.7758	3.7995	3.1328
H11	2.1851	3.3827	2.7959	2.7918	1.0972	3.5990	2.6137	3.1329	3.8033	2.6159		3.7995	3.1328	1.7839	1.7758
H12	2.1639	2.6567	2.7423	1.0961	3.4699	2.9222	3.1150	3.7389	2.5161	1.7839	3.7995		1.7797	4.3023	3.7580
H13	2.1742	2.7127	3.4711	1.0990	2.7610	2.4577	3.7926	4.3066	3.7444	1.7758	3.1328	1.7797		3.7580	2.5463
H14	2.1639	2.6567	2.7423	3.4699	1.0961	2.9222	3.1150	2.5161	3.7389	3.7995	1.7839	4.3023	3.7580		1.7797
H15	2.1742	2.7127	3.4711	2.7610	1.0990	2.4577	3.7926	3.7444	4.3066	3.1328	1.7758	3.7580	2.5463	1.7797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H2	33.701	C1	C5	H3	34.568
C1	C5	H4	34.638	C1	C9	H6	30.733
C1	C9	H7	66.002	C1	C9	H8	65.689
C1	C13	H10	66.284	C1	C13	H11	44.197
C1	C13	H12	65.480	C1	O15	H14	65.480
H2	C5	H3	56.611	H2	C5	H4	58.694
H3	C5	H4	59.920	C5	C1	C9	139.178
C5	C1	C13	94.754	C5	C1	O15	28.271
H6	C9	H7	96.217	H6	C9	H8	75.176
H7	C9	H8	60.120	C9	C1	C13	119.562
C9	C1	O15	167.298	H10	C13	H11	56.598
H10	C13	H12	60.227	H11	C13	H12	97.496
C13	C1	O15	71.689

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

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

States and conformations

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