CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A^'

Energy calculated at MP2/6-311G**

	hartrees
Energy at 0K	-272.215233
Energy at 298.15K	-272.228643
HF Energy	-271.245593
Nuclear repulsion energy	271.691730

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3018	50.31
2	A	3175	3017	18.52
3	A	3174	3016	28.83
4	A	3169	3012	19.94
5	A	3167	3009	12.62
6	A	3165	3007	23.84
7	A	3162	3004	2.32
8	A	3115	2960	56.46
9	A	3078	2924	3.81
10	A	3073	2920	22.67
11	A	3070	2917	13.55
12	A	3046	2894	45.08
13	A	1542	1465	15.00
14	A	1538	1461	3.01
15	A	1526	1450	2.23
16	A	1519	1444	1.46
17	A	1512	1437	5.34
18	A	1504	1429	0.73
19	A	1499	1425	0.04
20	A	1494	1420	0.53
21	A	1488	1413	0.01
22	A	1432	1361	12.38
23	A	1411	1341	20.42
24	A	1407	1337	22.38
25	A	1314	1249	10.46
26	A	1285	1221	16.49
27	A	1262	1199	96.39
28	A	1220	1160	1.03
29	A	1199	1139	2.18
30	A	1143	1086	82.43
31	A	1055	1002	2.03
32	A	1050	998	2.34
33	A	965	917	0.04
34	A	945	898	0.02
35	A	933	886	0.04
36	A	894	849	15.65
37	A	748	710	4.51
38	A	510	485	1.56
39	A	464	441	6.80
40	A	415	394	0.36
41	A	372	353	0.78
42	A	346	329	0.89
43	A	311	295	1.01
44	A	283	269	1.14
45	A	266	253	0.42
46	A	233	221	1.87
47	A	172	163	0.59
48	A	46	44	2.96

Unscaled Zero Point Vibrational Energy (zpe) 36434.7 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 34620.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP2/6-311G**

A	B	C
0.14682	0.09186	0.09174

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.775	0.012	-0.820
C2	0.395	-0.000	0.010
C3	1.536	-0.132	-0.992
C4	-2.017	0.006	-0.146
H5	-2.779	0.106	-0.920
H6	2.503	-0.123	-0.480
C7	0.525	1.313	0.785
C8	0.391	-1.197	0.963
H9	-2.122	0.845	0.553
H10	-2.194	-0.930	0.397
H11	0.197	-2.117	0.404
H12	0.472	2.157	0.091
H13	1.485	1.346	1.309
H14	1.365	-1.284	1.454
H15	-0.265	1.424	1.533
H16	-0.369	-1.094	1.744
H17	1.435	-1.068	-1.548
H18	1.500	0.699	-1.702

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4348	2.3223	1.4133	2.0084	3.2986	2.4410	2.4499	2.0961	2.0938	2.6419	2.6433	3.3798	3.3813	2.7909	2.8218	2.5654	2.5348
C2	1.4348		1.5246	2.4169	3.3090	2.1679	1.5303	1.5296	2.7098	2.7777	2.1623	2.1604	2.1657	2.1619	2.1869	2.1869	2.1565	2.1545
C3	2.3223	1.5246		3.6553	4.3223	1.0941	2.5034	2.5037	4.0894	4.0596	2.7718	2.7465	2.7354	2.7094	3.4698	3.4693	1.0935	1.0935
C4	1.4133	2.4169	3.6553		1.0911	4.5343	3.0059	2.9111	1.0970	1.0970	3.1169	3.2986	4.0223	3.9574	2.8099	2.7381	3.8778	3.9079
H5	2.0084	3.3090	4.3223	1.0911		5.3052	3.9092	3.9104	1.7751	1.7754	3.9437	3.9755	4.9693	4.9739	3.7516	3.7876	4.4190	4.3900
H6	3.2986	2.1679	1.0941	4.5343	5.3052		2.7518	2.7745	4.8365	4.8458	3.1744	3.1056	2.5286	2.5270	3.7557	3.7593	1.7822	1.7817
C7	2.4410	1.5303	2.5034	3.0059	3.9092	2.7518		2.5197	2.6976	3.5460	3.4669	1.0940	1.0945	2.8101	1.0936	2.7403	3.4554	2.7408
C8	2.4499	1.5296	2.5037	2.9111	3.9104	2.7745	2.5197		3.2636	2.6592	1.0944	3.4664	2.7904	1.0942	2.7611	1.0937	2.7231	3.4536
H9	2.0961	2.7098	4.0894	1.0970	1.7751	4.8365	2.6976	3.2636		1.7841	3.7653	2.9436	3.7192	4.1834	2.1772	2.8724	4.5526	4.2690
H10	2.0938	2.7777	4.0596	1.0970	1.7754	4.8458	3.5460	2.6592	1.7841		2.6694	4.0910	4.4216	3.7289	3.2483	2.2740	4.1198	4.5504
H11	2.6419	2.1623	2.7718	3.1169	3.9437	3.1744	3.4669	1.0944	3.7653	2.6694		4.2947	3.8049	1.7780	3.7456	1.7786	2.5387	3.7501
H12	2.6433	2.1604	2.7465	3.2986	3.9755	3.1056	1.0940	3.4664	2.9436	4.0910	4.2947		1.7793	3.8072	1.7777	3.7424	3.7434	2.5291
H13	3.3798	2.1657	2.7354	4.0223	4.9693	2.5286	1.0945	2.7904	3.7192	4.4216	3.8049	1.7793		2.6372	1.7664	3.0951	3.7411	3.0799
H14	3.3813	2.1619	2.7094	3.9574	4.9739	2.5270	2.8101	1.0942	4.1834	3.7289	1.7780	3.8072	2.6372		3.1616	1.7674	3.0115	3.7300
H15	2.7909	2.1869	3.4698	2.8099	3.7516	3.7557	1.0936	2.7611	2.1772	3.2483	3.7456	1.7777	1.7664	3.1616		2.5286	4.3119	3.7556
H16	2.8218	2.1869	3.4693	2.7381	3.7876	3.7593	2.7403	1.0937	2.8724	2.2740	1.7786	3.7424	3.0951	1.7674	2.5286		3.7538	4.3101
H17	2.5654	2.1565	1.0935	3.8778	4.4190	1.7822	3.4554	2.7231	4.5526	4.1198	2.5387	3.7434	3.7411	3.0115	4.3119	3.7538		1.7745
H18	2.5348	2.1545	1.0935	3.9079	4.3900	1.7817	2.7408	3.4536	4.2690	4.5504	3.7501	2.5291	3.0799	3.7300	3.7556	4.3101	1.7745

picture of Propane, 2-methoxy-2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	103.346	O1	C2	C7	110.779
O1	C2	C8	111.432	O1	C4	H5	105.914
O1	C4	H9	112.618	O1	C4	H10	112.426
C2	O1	C4	116.117	C2	C3	H6	110.685
C2	C3	H17	109.814	C2	C3	H18	109.662
C2	C7	H12	109.698	C2	C7	H13	110.085
C2	C7	H15	111.830	C2	C8	H11	109.873
C2	C8	H14	109.851	C2	C8	H16	111.876
C3	C2	C7	110.063	C3	C2	C8	110.121
H5	C4	H9	108.433	H5	C4	H10	108.463
H6	C3	H17	109.111	H6	C3	H18	109.072
C7	C2	C8	110.862	H9	C4	H10	108.808
H11	C8	H14	108.658	H11	C8	H16	108.745
H12	C7	H13	108.785	H12	C7	H15	108.707
H13	C7	H15	107.663	H14	C8	H16	107.759
H17	C3	H18	108.456

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂O (Propane, 2-methoxy-2-methyl-)

using model chemistry: MP2/6-311G**

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 C5H12O (Propane, 2-methoxy-2-methyl-)

using model chemistry: MP2/6-311G**

States and conformations

All results from a given calculation for C₅H₁₂O (Propane, 2-methoxy-2-methyl-)