CCCBDB calculation results Page

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

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-272.066168
Energy at 298.15K	-272.079619
HF Energy	-271.173989
Nuclear repulsion energy	271.228721

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 MP3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	2999	28.64
2	A	3195	2999	47.83
3	A	3193	2997	23.26
4	A	3188	2993	17.99
5	A	3187	2992	10.73
6	A	3183	2987	33.17
7	A	3180	2984	1.81
8	A	3142	2949	56.92
9	A	3110	2919	3.27
10	A	3104	2913	20.97
11	A	3101	2911	9.44
12	A	3079	2890	34.81
13	A	1582	1485	12.05
14	A	1574	1478	5.71
15	A	1570	1474	1.92
16	A	1561	1465	2.12
17	A	1555	1459	4.81
18	A	1548	1453	0.93
19	A	1545	1450	0.01
20	A	1534	1440	0.02
21	A	1529	1435	0.40
22	A	1481	1390	12.17
23	A	1460	1371	19.27
24	A	1456	1367	21.80
25	A	1347	1264	11.22
26	A	1318	1237	17.85
27	A	1309	1229	110.09
28	A	1242	1165	2.55
29	A	1210	1136	1.93
30	A	1174	1102	78.99
31	A	1079	1013	1.94
32	A	1075	1009	2.04
33	A	986	926	0.04
34	A	964	905	0.08
35	A	954	895	0.00
36	A	913	857	14.30
37	A	756	709	4.88
38	A	522	490	1.76
39	A	472	443	6.36
40	A	425	399	0.70
41	A	381	358	1.06
42	A	354	333	1.42
43	A	308	289	1.18
44	A	298	279	1.18
45	A	267	251	0.41
46	A	249	234	1.33
47	A	187	176	2.08
48	A	19	17	2.93

Unscaled Zero Point Vibrational Energy (zpe) 37028.9 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 34755.4 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 MP3/6-31G*

A	B	C
0.14640	0.09132	0.09122

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

Geometric Data calculated at MP3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.781	0.007	-0.808
C2	0.398	-0.000	0.012
C3	1.532	-0.057	-1.008
C4	-2.030	0.003	-0.143
H5	-2.785	0.053	-0.930
H6	2.506	-0.060	-0.509
C7	0.497	1.285	0.838
C8	0.437	-1.237	0.914
H9	-2.158	0.870	0.518
H10	-2.192	-0.913	0.439
H11	0.280	-2.139	0.315
H12	0.396	2.155	0.183
H13	1.468	1.336	1.341
H14	1.411	-1.311	1.408
H15	-0.277	1.336	1.610
H16	-0.328	-1.197	1.695
H17	1.440	-0.963	-1.614
H18	1.475	0.809	-1.673

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4361	2.3219	1.4152	2.0087	3.3008	2.4445	2.4484	2.0972	2.0954	2.6441	2.6420	3.3826	3.3838	2.8042	2.8144	2.5542	2.5456
C2	1.4361		1.5262	2.4329	3.3201	2.1722	1.5311	1.5308	2.7470	2.7788	2.1634	2.1623	2.1673	2.1659	2.1894	2.1891	2.1582	2.1577
C3	2.3219	1.5262		3.6656	4.3189	1.0945	2.5064	2.5068	4.0989	4.0851	2.7662	2.7577	2.7320	2.7244	3.4737	3.4736	1.0937	1.0937
C4	1.4152	2.4329	3.6656		1.0920	4.5510	2.9984	2.9562	1.0969	1.0969	3.1832	3.2589	4.0268	3.9964	2.8139	2.7775	3.8910	3.9085
H5	2.0087	3.3201	4.3189	1.0920		5.3089	3.9265	3.9298	1.7765	1.7767	3.9682	3.9719	4.9895	4.9932	3.7926	3.8065	4.3994	4.3903
H6	3.3008	2.1722	1.0945	4.5510	5.3089		2.7677	2.7735	4.8653	4.8676	3.1559	3.1366	2.5394	2.5377	3.7662	3.7664	1.7811	1.7809
C7	2.4445	1.5311	2.5064	2.9984	3.9265	2.7677		2.5236	2.7064	3.4956	3.4707	1.0942	1.0948	2.8105	1.0941	2.7525	3.4581	2.7370
C8	2.4484	1.5308	2.5068	2.9562	3.9298	2.7735	2.5236		3.3656	2.6908	1.0944	3.4702	2.8048	1.0947	2.7592	1.0941	2.7335	3.4578
H9	2.0972	2.7470	4.0989	1.0969	1.7765	4.8653	2.7064	3.3656		1.7844	3.8776	2.8786	3.7477	4.2761	2.2241	3.0011	4.5663	4.2431
H10	2.0954	2.7788	4.0851	1.0969	1.7767	4.8676	3.4956	2.6908	1.7844		2.7616	4.0215	4.3896	3.7521	3.1770	2.2656	4.1721	4.5683
H11	2.6441	2.1634	2.7662	3.1832	3.9682	3.1559	3.4707	1.0944	3.8776	2.7616		4.2980	3.8137	1.7777	3.7500	1.7781	2.5398	3.7514
H12	2.6420	2.1623	2.7577	3.2589	3.9719	3.1366	1.0942	3.4702	2.8786	4.0215	4.2980		1.7782	3.8139	1.7775	3.7483	3.7477	2.5343
H13	3.3826	2.1673	2.7320	4.0268	4.9895	2.5394	1.0948	2.8048	3.7477	4.3896	3.8137	1.7782		2.6488	1.7663	3.1260	3.7443	3.0597
H14	3.3838	2.1659	2.7244	3.9964	4.9932	2.5377	2.8105	1.0947	4.2761	3.7521	1.7777	3.8139	2.6488		3.1461	1.7665	3.0418	3.7404
H15	2.8042	2.1894	3.4737	2.8139	3.7926	3.7662	1.0941	2.7592	2.2241	3.1770	3.7500	1.7775	1.7663	3.1461		2.5352	4.3161	3.7584
H16	2.8144	2.1891	3.4736	2.7775	3.8065	3.7664	2.7525	1.0941	3.0011	2.2656	1.7781	3.7483	3.1260	1.7665	2.5352		3.7593	4.3154
H17	2.5542	2.1582	1.0937	3.8910	4.3994	1.7811	3.4581	2.7335	4.5663	4.1721	2.5398	3.7477	3.7443	3.0418	4.3161	3.7593		1.7736
H18	2.5456	2.1577	1.0937	3.9085	4.3903	1.7809	2.7370	3.4578	4.2431	4.5683	3.7514	2.5343	3.0597	3.7404	3.7584	4.3154	1.7736

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	103.180	O1	C2	C7	110.906
O1	C2	C8	111.187	O1	C4	H5	105.764
O1	C4	H9	112.582	O1	C4	H10	112.435
C2	O1	C4	117.133	C2	C3	H6	110.887
C2	C3	H17	109.832	C2	C3	H18	109.788
C2	C7	H12	109.782	C2	C7	H13	110.141
C2	C7	H15	111.948	C2	C8	H11	109.872
C2	C8	H14	110.059	C2	C8	H16	111.942
C3	C2	C7	110.129	C3	C2	C8	110.170
H5	C4	H9	108.504	H5	C4	H10	108.522
H6	C3	H17	108.973	H6	C3	H18	108.950
C7	C2	C8	111.012	H9	C4	H10	108.858
H11	C8	H14	108.594	H11	C8	H16	108.670
H12	C7	H13	108.651	H12	C7	H15	108.638
H13	C7	H15	107.595	H14	C8	H16	107.615
H17	C3	H18	108.362

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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