CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/6-31G*

	hartrees
Energy at 0K	-272.092691
Energy at 298.15K
HF Energy	-271.174117
Nuclear repulsion energy	271.476331

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 MP3=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	2999	48.55
2	A'	3194	2997	23.89
3	A'	3189	2993	25.57
4	A'	3184	2988	32.35
5	A'	3111	2919	3.22
6	A'	3105	2913	20.95
7	A'	3080	2890	34.78
8	A'	1583	1485	12.26
9	A'	1575	1477	6.96
10	A'	1562	1466	2.15
11	A'	1548	1453	0.99
12	A'	1530	1436	0.36
13	A'	1482	1391	12.43
14	A'	1462	1372	19.65
15	A'	1349	1265	11.11
16	A'	1311	1230	111.07
17	A'	1243	1167	2.54
18	A'	1177	1104	78.22
19	A'	1080	1014	1.89
20	A'	965	906	0.09
21	A'	915	858	14.19
22	A'	757	710	4.85
23	A'	523	491	1.77
24	A'	426	400	0.69
25	A'	382	358	1.09
26	A'	305	286	0.63
27	A'	267	251	0.41
28	A"	3197	2999	26.83
29	A"	3189	2992	3.02
30	A"	3181	2985	1.82
31	A"	3143	2949	57.04
32	A"	3102	2911	9.13
33	A"	1572	1475	0.59
34	A"	1555	1459	4.91
35	A"	1545	1450	0.00
36	A"	1535	1440	0.01
37	A"	1458	1368	22.24
38	A"	1319	1238	17.76
39	A"	1212	1137	1.80
40	A"	1077	1010	1.99
41	A"	988	927	0.04
42	A"	955	896	0.00
43	A"	473	444	6.37
44	A"	356	334	1.39
45	A"	304	285	1.80
46	A"	251	236	1.30
47	A"	188	176	2.08
48	A"	17i	16i	2.90

Unscaled Zero Point Vibrational Energy (zpe) 37040.3 cm^-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 34754.9 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 MP3=FULL/6-31G*

A	B	C
0.14670	0.09150	0.09140

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

Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.452	-1.025	0.000
C2	-0.144	0.368	0.000
C3	-1.512	1.039	0.000
C4	0.634	-1.921	0.000
H5	0.197	-2.922	0.000
H6	-1.410	2.129	0.000
C7	0.634	0.758	1.259
C8	0.634	0.758	-1.259
H9	1.268	-1.821	0.892
H10	1.268	-1.821	-0.892
H11	0.099	0.410	-2.147
H12	0.099	0.410	2.147
H13	0.740	1.846	1.316
H14	0.740	1.846	-1.316
H15	1.640	0.325	1.265
H16	1.640	0.325	-1.265
H17	-2.074	0.734	-0.887
H18	-2.074	0.734	0.887

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4263	2.3203	1.4085	2.0052	3.2962	2.4375	2.4375	2.0945	2.0945	2.6409	2.6409	3.3755	3.3755	2.7920	2.7920	2.5520	2.5520
C2	1.4263		1.5242	2.4176	3.3074	2.1694	1.5301	1.5301	2.7528	2.7528	2.1615	2.1615	2.1675	2.1675	2.1867	2.1867	2.1561	2.1561
C3	2.3203	1.5242		3.6567	4.3143	1.0945	2.5040	2.5040	4.0870	4.0870	2.7571	2.7571	2.7304	2.7304	3.4703	3.4703	1.0938	1.0938
C4	1.4085	2.4176	3.6567		1.0922	4.5370	2.9597	2.9597	1.0983	1.0983	3.2148	3.2148	3.9916	3.9916	2.7665	2.7665	3.8954	3.8954
H5	2.0052	3.3074	4.3143	1.0922		5.3006	3.9134	3.9134	1.7759	1.7759	3.9656	3.9656	4.9758	4.9758	3.7710	3.7710	4.3947	4.3947
H6	3.2962	2.1694	1.0945	4.5370	5.3006		2.7651	2.7651	4.8549	4.8549	3.1373	3.1373	2.5373	2.5373	3.7627	3.7627	1.7815	1.7815
C7	2.4375	1.5301	2.5040	2.9597	3.9134	2.7651		2.5171	2.6805	3.4166	3.4654	1.0944	1.0947	2.7974	1.0945	2.7505	3.4557	2.7341
C8	2.4375	1.5301	2.5040	2.9597	3.9134	2.7651	2.5171		3.4166	2.6805	1.0944	3.4654	2.7974	1.0947	2.7505	1.0945	2.7341	3.4557
H9	2.0945	2.7528	4.0870	1.0983	1.7759	4.8549	2.6805	3.4166		1.7832	3.9474	2.8148	3.7287	4.3125	2.2093	3.0645	4.5675	4.2070
H10	2.0945	2.7528	4.0870	1.0983	1.7759	4.8549	3.4166	2.6805	1.7832		2.8148	3.9474	4.3125	3.7287	3.0645	2.2093	4.2070	4.5675
H11	2.6409	2.1615	2.7571	3.2148	3.9656	3.1373	3.4654	1.0944	3.9474	2.8148		4.2950	3.8040	1.7783	3.7451	1.7780	2.5328	3.7464
H12	2.6409	2.1615	2.7571	3.2148	3.9656	3.1373	1.0944	3.4654	2.8148	3.9474	4.2950		1.7783	3.8040	1.7780	3.7451	3.7464	2.5328
H13	3.3755	2.1675	2.7304	3.9916	4.9758	2.5373	1.0947	2.7974	3.7287	4.3125	3.8040	1.7783		2.6328	1.7679	3.1281	3.7433	3.0563
H14	3.3755	2.1675	2.7304	3.9916	4.9758	2.5373	2.7974	1.0947	4.3125	3.7287	1.7783	3.8040	2.6328		3.1281	1.7679	3.0563	3.7433
H15	2.7920	2.1867	3.4703	2.7665	3.7710	3.7627	1.0945	2.7505	2.2093	3.0645	3.7451	1.7780	1.7679	3.1281		2.5295	4.3118	3.7555
H16	2.7920	2.1867	3.4703	2.7665	3.7710	3.7627	2.7505	1.0945	3.0645	2.2093	1.7780	3.7451	3.1281	1.7679	2.5295		3.7555	4.3118
H17	2.5520	2.1561	1.0938	3.8954	4.3947	1.7815	3.4557	2.7341	4.5675	4.2070	2.5328	3.7464	3.7433	3.0563	4.3118	3.7555		1.7743
H18	2.5520	2.1561	1.0938	3.8954	4.3947	1.7815	2.7341	3.4557	4.2070	4.5675	3.7464	2.5328	3.0563	3.7433	3.7555	4.3118	1.7743

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	103.653	O1	C2	C7	111.019
O1	C2	C8	111.019	O1	C4	H5	105.924
O1	C4	H9	112.758	O1	C4	H10	112.758
C2	O1	C4	117.038	C2	C3	H6	110.810
C2	C3	H17	109.791	C2	C3	H18	109.791
C2	C7	H12	109.775	C2	C7	H13	110.230
C2	C7	H15	111.770	C2	C8	H11	109.775
C2	C8	H14	110.230	C2	C8	H16	111.770
C3	C2	C7	110.136	C3	C2	C8	110.136
H5	C4	H9	108.331	H5	C4	H10	108.331
H6	C3	H17	109.001	H6	C3	H18	109.001
C7	C2	C8	110.676	H9	C4	H10	108.542
H11	C8	H14	108.646	H11	C8	H16	108.629
H12	C7	H13	108.646	H12	C7	H15	108.629
H13	C7	H15	107.708	H14	C8	H16	107.708
H17	C3	H18	108.403

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3=FULL/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 C5H12O (Propane, 2-methoxy-2-methyl-)

using model chemistry: MP3=FULL/6-31G*

States and conformations

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