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	-272.125573
Energy at 298.15K
HF Energy	-271.228357
Nuclear repulsion energy	271.663088

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'	3184	3025	31.96
2	A'	3179	3021	38.73
3	A'	3172	3015	33.36
4	A'	3168	3010	23.55
5	A'	3082	2929	3.43
6	A'	3076	2923	23.97
7	A'	3052	2900	42.97
8	A'	1563	1485	17.80
9	A'	1556	1479	6.70
10	A'	1538	1462	3.18
11	A'	1522	1447	1.50
12	A'	1509	1434	0.32
13	A'	1453	1381	14.93
14	A'	1431	1359	25.94
15	A'	1322	1256	10.32
16	A'	1271	1208	96.47
17	A'	1228	1167	1.68
18	A'	1145	1088	85.17
19	A'	1064	1011	2.77
20	A'	952	905	0.10
21	A'	896	851	15.00
22	A'	749	712	4.79
23	A'	514	488	1.60
24	A'	423	402	0.54
25	A'	378	359	0.96
26	A'	307	292	0.56
27	A'	264	251	0.45
28	A"	3178	3020	27.06
29	A"	3171	3013	1.63
30	A"	3165	3007	2.11
31	A"	3124	2969	58.58
32	A"	3074	2921	12.81
33	A"	1550	1473	1.15
34	A"	1532	1456	8.01
35	A"	1518	1442	0.12
36	A"	1505	1430	0.06
37	A"	1427	1356	29.82
38	A"	1295	1231	17.41
39	A"	1200	1140	1.58
40	A"	1059	1006	2.08
41	A"	972	924	0.05
42	A"	941	894	0.00
43	A"	468	445	6.48
44	A"	353	335	0.98
45	A"	304	289	2.19
46	A"	244	232	1.34
47	A"	179	170	1.25
48	A"	30i	29i	3.14

Unscaled Zero Point Vibrational Energy (zpe) 36610.2 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 34790.7 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
0.14667	0.09180	0.09166

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

Geometric Data calculated at MP2/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.462	-1.027	0.000
C2	-0.141	0.371	0.000
C3	-1.508	1.038	0.000
C4	0.636	-1.914	0.000
H5	0.203	-2.914	0.000
H6	-1.409	2.127	0.000
C7	0.636	0.754	1.257
C8	0.636	0.754	-1.257
H9	1.264	-1.805	0.892
H10	1.264	-1.805	-0.892
H11	0.107	0.393	-2.143
H12	0.107	0.393	2.143
H13	0.732	1.841	1.327
H14	0.732	1.841	-1.327
H15	1.644	0.333	1.257
H16	1.644	0.333	-1.257
H17	-2.069	0.731	-0.886
H18	-2.069	0.731	0.886

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4337	2.3145	1.4107	2.0009	3.2927	2.4404	2.4404	2.0926	2.0926	2.6328	2.6328	3.3777	3.3777	2.8038	2.8038	2.5416	2.5416
C2	1.4337		1.5210	2.4126	3.3026	2.1661	1.5266	1.5266	2.7393	2.7393	2.1574	2.1574	2.1643	2.1643	2.1835	2.1835	2.1523	2.1523
C3	2.3145	1.5210		3.6475	4.3063	1.0933	2.5011	2.5011	4.0696	4.0696	2.7596	2.7596	2.7242	2.7242	3.4658	3.4658	1.0925	1.0925
C4	1.4107	2.4126	3.6475		1.0898	4.5282	2.9490	2.9490	1.0964	1.0964	3.1925	3.1925	3.9833	3.9833	2.7645	2.7645	3.8852	3.8852
H5	2.0009	3.3026	4.3063	1.0898		5.2923	3.9015	3.9015	1.7747	1.7747	3.9418	3.9418	4.9649	4.9649	3.7677	3.7677	4.3860	4.3860
H6	3.2927	2.1661	1.0933	4.5282	5.2923		2.7652	2.7652	4.8375	4.8375	3.1459	3.1459	2.5348	2.5348	3.7578	3.7578	1.7796	1.7796
C7	2.4404	1.5266	2.5011	2.9490	3.9015	2.7652		2.5142	2.6605	3.4004	3.4599	1.0932	1.0936	2.8046	1.0928	2.7414	3.4509	2.7304
C8	2.4404	1.5266	2.5011	2.9490	3.9015	2.7652	2.5142		3.4004	2.6605	1.0932	3.4599	2.8046	1.0936	2.7414	1.0928	2.7304	3.4509
H9	2.0926	2.7393	4.0696	1.0964	1.7747	4.8375	2.6605	3.4004		1.7836	3.9220	2.7815	3.7106	4.3012	2.2018	3.0549	4.5501	4.1886
H10	2.0926	2.7393	4.0696	1.0964	1.7747	4.8375	3.4004	2.6605	1.7836		2.7815	3.9220	4.3012	3.7106	3.0549	2.2018	4.1886	4.5501
H11	2.6328	2.1574	2.7596	3.1925	3.9418	3.1459	3.4599	1.0932	3.9220	2.7815		4.2861	3.8113	1.7761	3.7319	1.7753	2.5358	3.7447
H12	2.6328	2.1574	2.7596	3.1925	3.9418	3.1459	1.0932	3.4599	2.7815	3.9220	4.2861		1.7761	3.8113	1.7753	3.7319	3.7447	2.5358
H13	3.3777	2.1643	2.7242	3.9833	4.9649	2.5348	1.0936	2.8046	3.7106	4.3012	3.8113	1.7761		2.6530	1.7643	3.1277	3.7379	3.0450
H14	3.3777	2.1643	2.7242	3.9833	4.9649	2.5348	2.8046	1.0936	4.3012	3.7106	1.7761	3.8113	2.6530		3.1277	1.7643	3.0450	3.7379
H15	2.8038	2.1835	3.4658	2.7645	3.7677	3.7578	1.0928	2.7414	2.2018	3.0549	3.7319	1.7753	1.7643	3.1277		2.5141	4.3056	3.7529
H16	2.8038	2.1835	3.4658	2.7645	3.7677	3.7578	2.7414	1.0928	3.0549	2.2018	1.7753	3.7319	3.1277	1.7643	2.5141		3.7529	4.3056
H17	2.5416	2.1523	1.0925	3.8852	4.3860	1.7796	3.4509	2.7304	4.5501	4.1886	2.5358	3.7447	3.7379	3.0450	4.3056	3.7529		1.7715
H18	2.5416	2.1523	1.0925	3.8852	4.3860	1.7796	2.7304	3.4509	4.1886	4.5501	3.7447	2.5358	3.0450	3.7379	3.7529	4.3056	1.7715

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	103.095	O1	C2	C7	111.013
O1	C2	C8	111.013	O1	C4	H5	105.582
O1	C4	H9	112.564	O1	C4	H10	112.564
C2	O1	C4	116.026	C2	C3	H6	110.843
C2	C3	H17	109.796	C2	C3	H18	109.796
C2	C7	H12	109.768	C2	C7	H13	110.284
C2	C7	H15	111.871	C2	C8	H11	109.768
C2	C8	H14	110.284	C2	C8	H16	111.871
C3	C2	C7	110.307	C3	C2	C8	110.307
H5	C4	H9	108.542	H5	C4	H10	108.542
H6	C3	H17	109.011	H6	C3	H18	109.011
C7	C2	C8	110.862	H9	C4	H10	108.865
H11	C8	H14	108.628	H11	C8	H16	108.606
H12	C7	H13	108.628	H12	C7	H15	108.606
H13	C7	H15	107.597	H14	C8	H16	107.597
H17	C3	H18	108.337

Electronic energy levels

Electronic state

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-)