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	hartrees
Energy at 0K	-233.460999
Energy at 298.15K	-233.453186
Nuclear repulsion energy	200.381064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4095	3859	26.14
2	A	3288	3098	56.30
3	A	3286	3096	85.84
4	A	3278	3089	6.69
5	A	3276	3086	3.57
6	A	3260	3071	80.15
7	A	3251	3063	5.35
8	A	3214	3029	7.08
9	A	3199	3014	51.88
10	A	3192	3008	19.98
11	A	1663	1567	4.39
12	A	1651	1556	3.78
13	A	1644	1549	1.20
14	A	1632	1537	0.02
15	A	1630	1536	0.03
16	A	1621	1527	0.00
17	A	1581	1489	3.47
18	A	1563	1473	22.12
19	A	1556	1466	10.43
20	A	1494	1408	48.00
21	A	1383	1303	68.11
22	A	1382	1302	25.87
23	A	1271	1198	60.65
24	A	1147	1080	2.87
25	A	1128	1062	17.03
26	A	1048	988	0.00
27	A	1043	983	39.62
28	A	1007	949	0.13
29	A	995	938	0.22
30	A	800	754	2.34
31	A	501	472	13.24
32	A	496	467	10.20
33	A	446	420	0.43
34	A	365	344	13.41
35	A	363	342	1.40
36	A	334	315	120.03
37	A	296	279	0.06
38	A	290	273	2.63
39	A	229	215	3.12

Atom	x (Å)	y (Å)	z (Å)
C1	-0.002	0.017	0.000
O2	-0.481	1.364	0.000
C3	1.510	0.146	0.000
C4	-0.481	-0.706	1.255
C5	-0.481	-0.706	-1.255
H6	-1.452	1.328	0.000
H7	1.982	-0.841	0.000
H8	1.836	0.696	-0.887
H9	1.836	0.696	0.887
H10	-0.088	-1.727	1.302
H11	-0.088	-1.727	-1.302
H12	-0.154	-0.159	2.143
H13	-1.575	-0.764	1.267
H14	-0.154	-0.159	-2.143
H15	-1.575	-0.764	-1.267

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4297	1.5178	1.5253	1.5253	1.9545	2.1615	2.1503	2.1503	2.1784	2.1784	2.1555	2.1656	2.1555	2.1656
O2	1.4297		2.3345	2.4210	2.4210	0.9715	3.3058	2.5690	2.5690	3.3772	3.3772	2.6493	2.7077	2.6493	2.7077
C3	1.5178	2.3345		2.5029	2.5029	3.1893	1.0937	1.0932	1.0932	2.7854	2.7854	2.7303	3.4574	2.7303	3.4574
C4	1.5253	2.4210	2.5029		2.5093	2.5797	2.7670	3.4522	2.7323	1.0945	2.7811	1.0933	1.0962	3.4568	2.7494
C5	1.5253	2.4210	2.5029	2.5093		2.5797	2.7670	2.7323	3.4522	2.7811	1.0945	3.4568	2.7494	1.0933	1.0962
H6	1.9545	0.9715	3.1893	2.5797	2.5797		4.0613	3.4630	3.4630	3.5899	3.5899	2.9132	2.4487	2.9132	2.4487
H7	2.1615	3.3058	1.0937	2.7670	2.7670	4.0613		1.7805	1.7805	2.6012	2.6012	3.1014	3.7767	3.1014	3.7767
H8	2.1503	2.5690	1.0932	3.4522	2.7323	3.4630	1.7805		1.7742	3.7900	3.1213	3.7241	4.2899	2.5031	3.7294
H9	2.1503	2.5690	1.0932	2.7323	3.4522	3.4630	1.7805	1.7742		3.1213	3.7900	2.5031	3.7294	3.7241	4.2899
H10	2.1784	3.3772	2.7854	1.0945	2.7811	3.5899	2.6012	3.7900	3.1213		2.6050	1.7803	1.7719	3.7860	3.1208
H11	2.1784	3.3772	2.7854	2.7811	1.0945	3.5899	2.6012	3.1213	3.7900	2.6050		3.7860	3.1208	1.7803	1.7719
H12	2.1555	2.6493	2.7303	1.0933	3.4568	2.9132	3.1014	3.7241	2.5031	1.7803	3.7860		1.7759	4.2858	3.7433
H13	2.1656	2.7077	3.4574	1.0962	2.7494	2.4487	3.7767	4.2899	3.7294	1.7719	3.1208	1.7759		3.7433	2.5336
H14	2.1555	2.6493	2.7303	3.4568	1.0933	2.9132	3.1014	2.5031	3.7241	3.7860	1.7803	4.2858	3.7433		1.7759
H15	2.1656	2.7077	3.4574	2.7494	1.0962	2.4487	3.7767	3.7294	4.2899	3.1208	1.7719	3.7433	2.5336	1.7759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H2	110.780	C1	C5	H3	110.241
C1	C5	H4	111.403	C1	C9	H6	110.213
C1	C9	H7	110.213	C1	C9	H8	110.993
C1	C13	H10	110.238	C1	C13	H11	110.781
C1	C13	H12	111.404	C1	O15	H14	109.421
H2	C5	H3	108.044	H2	C5	H4	107.684
H3	C5	H4	108.577	C5	C1	C9	110.778
C5	C1	C13	110.864	C5	C1	O15	109.559
H6	C9	H7	108.121	H6	C9	H8	108.614
H7	C9	H8	108.614	C9	C1	C13	110.778
C9	C1	O15	105.142	H10	C13	H11	108.045
H10	C13	H12	108.577	H11	C13	H12	107.684
C13	C1	O15	109.559

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

using model chemistry: G3

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: G3

States and conformations

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