CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G

	hartrees
Energy at 0K	-271.647905
Energy at 298.15K	-271.661209
HF Energy	-271.056618
Nuclear repulsion energy	266.799206

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 MP2/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3043	27.01
2	A	3158	3022	43.49
3	A	3152	3016	29.28
4	A	3144	3008	41.47
5	A	3065	2933	6.98
6	A	3060	2928	30.38
7	A	3048	2916	30.45
8	A	1588	1520	16.21
9	A	1581	1513	7.92
10	A	1571	1503	1.64
11	A	1560	1492	1.71
12	A	1513	1448	1.95
13	A	1488	1424	5.14
14	A	1463	1400	12.34
15	A	1335	1278	14.01
16	A	1277	1222	55.81
17	A	1204	1152	6.90
18	A	1094	1047	6.55
19	A	1035	990	73.80
20	A	962	921	0.88
21	A	839	803	7.22
22	A	703	673	8.36
23	A	506	484	2.20
24	A	414	396	1.10
25	A	371	355	1.06
26	A	285	273	1.04
27	A	255	244	0.62
28	A	3166	3030	29.32
29	A	3154	3017	5.32
30	A	3140	3005	5.64
31	A	3122	2987	55.80
32	A	3057	2925	14.19
33	A	1578	1510	0.01
34	A	1564	1496	5.74
35	A	1558	1491	0.91
36	A	1549	1482	0.08
37	A	1462	1399	13.62
38	A	1315	1258	23.05
39	A	1171	1121	1.17
40	A	1085	1038	2.46
41	A	1006	963	0.04
42	A	953	912	0.20
43	A	458	438	7.09
44	A	346	331	3.19
45	A	279	267	1.60
46	A	228	218	1.44
47	A	182	174	2.64
48	A	40	38	4.55

Unscaled Zero Point Vibrational Energy (zpe) 36632.7 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 35050.2 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 MP2/6-31G

A	B	C
0.14269	0.08781	0.08746

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

Geometric Data calculated at MP2/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.780	-0.842	0.000
C2	0.000	0.433	0.000
C3	-1.115	1.492	0.000
C4	-0.015	-2.097	0.000
H5	-0.777	-2.882	0.000
H6	-0.687	2.505	0.000
C7	0.860	0.535	1.277
C8	0.860	0.535	-1.277
H9	0.613	-2.199	0.897
H10	0.613	-2.199	-0.897
H11	0.228	0.369	-2.160
H12	0.228	0.369	2.160
H13	1.313	1.534	1.348
H14	1.313	1.534	-1.348
H15	1.672	-0.205	1.278
H16	1.672	-0.205	-1.278
H17	-1.743	1.366	-0.891
H18	-1.743	1.366	0.891

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4954	2.3585	1.4698	2.0397	3.3486	2.4929	2.4929	2.1410	2.1410	2.6735	2.6735	3.4415	3.4415	2.8376	2.8376	2.5690	2.5690
C2	1.4954		1.5375	2.5309	3.4053	2.1823	1.5425	1.5425	2.8478	2.8478	2.1726	2.1726	2.1798	2.1798	2.1992	2.1992	2.1686	2.1686
C3	2.3585	1.5375		3.7543	4.3873	1.0996	2.5387	2.5387	4.1730	4.1730	2.7799	2.7799	2.7775	2.7775	3.5044	3.5044	1.0974	1.0974
C4	1.4698	2.5309	3.7543		1.0938	4.6511	3.0533	3.0533	1.0993	1.0993	3.2874	3.2874	4.0945	4.0945	2.8391	2.8391	3.9721	3.9721
H5	2.0397	3.4053	4.3873	1.0938		5.3878	3.9979	3.9979	1.7893	1.7893	4.0304	4.0304	5.0680	5.0680	3.8468	3.8468	4.4470	4.4470
H6	3.3486	2.1823	1.0996	4.6511	5.3878		2.8112	2.8112	4.9619	4.9619	3.1721	3.1721	2.6000	2.6000	3.8132	3.8132	1.7907	1.7907
C7	2.4929	1.5425	2.5387	3.0533	3.9979	2.8112		2.5534	2.7711	3.5013	3.4979	1.0983	1.0995	2.8444	1.0987	2.7810	3.4878	2.7596
C8	2.4929	1.5425	2.5387	3.0533	3.9979	2.8112	2.5534		3.5013	2.7711	1.0983	3.4979	2.8444	1.0995	2.7810	1.0987	2.7596	3.4878
H9	2.1410	2.8478	4.1730	1.0993	1.7893	4.9619	2.7711	3.5013		1.7937	4.0108	2.8877	3.8246	4.4116	2.2901	3.1352	4.6323	4.2734
H10	2.1410	2.8478	4.1730	1.0993	1.7893	4.9619	3.5013	2.7711	1.7937		2.8877	4.0108	4.4116	3.8246	3.1352	2.2901	4.2734	4.6323
H11	2.6735	2.1726	2.7799	3.2874	4.0304	3.1721	3.4979	1.0983	4.0108	2.8877		4.3193	3.8516	1.7873	3.7727	1.7869	2.5474	3.7663
H12	2.6735	2.1726	2.7799	3.2874	4.0304	3.1721	1.0983	3.4979	2.8877	4.0108	4.3193		1.7873	3.8516	1.7869	3.7727	3.7663	2.5474
H13	3.4415	2.1798	2.7775	4.0945	5.0680	2.6000	1.0995	2.8444	3.8246	4.4116	3.8516	1.7873		2.6950	1.7765	3.1693	3.7924	3.0952
H14	3.4415	2.1798	2.7775	4.0945	5.0680	2.6000	2.8444	1.0995	4.4116	3.8246	1.7873	3.8516	2.6950		3.1693	1.7765	3.0952	3.7924
H15	2.8376	2.1992	3.5044	2.8391	3.8468	3.8132	1.0987	2.7810	2.2901	3.1352	3.7727	1.7869	1.7765	3.1693		2.5560	4.3402	3.7793
H16	2.8376	2.1992	3.5044	2.8391	3.8468	3.8132	2.7810	1.0987	3.1352	2.2901	1.7869	3.7727	3.1693	1.7765	2.5560		3.7793	4.3402
H17	2.5690	2.1686	1.0974	3.9721	4.4470	1.7907	3.4878	2.7596	4.6323	4.2734	2.5474	3.7663	3.7924	3.0952	4.3402	3.7793		1.7816
H18	2.5690	2.1686	1.0974	3.9721	4.4470	1.7907	2.7596	3.4878	4.2734	4.6323	3.7663	2.5474	3.0952	3.7924	3.7793	4.3402	1.7816

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	102.082	O1	C2	C7	110.285
O1	C2	C8	110.285	O1	C4	H5	104.473
O1	C4	H9	112.094	O1	C4	H10	112.094
C2	O1	C4	117.195	C2	C3	H6	110.602
C2	C3	H17	109.649	C2	C3	H18	109.649
C2	C7	H12	109.568	C2	C7	H13	110.060
C2	C7	H15	111.645	C2	C8	H11	109.568
C2	C8	H14	110.060	C2	C8	H16	111.645
C3	C2	C7	111.032	C3	C2	C8	111.032
H5	C4	H9	109.345	H5	C4	H10	109.345
H6	C3	H17	109.187	H6	C3	H18	109.187
C7	C2	C8	111.731	H9	C4	H10	109.345
H11	C8	H14	108.826	H11	C8	H16	108.843
H12	C7	H13	108.826	H12	C7	H15	108.843
H13	C7	H15	107.836	H14	C8	H16	107.836
H17	C3	H18	108.532

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: MP2/6-31G

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: MP2/6-31G

States and conformations

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