CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-272.635157
Energy at 298.15K	-272.648509
HF Energy	-272.358409
Nuclear repulsion energy	270.854741

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3009	71.81
2	A'	3168	3007	12.82
3	A'	3163	3002	23.52
4	A'	3158	2998	41.30
5	A'	3090	2933	4.10
6	A'	3083	2927	23.70
7	A'	3048	2893	46.35
8	A'	1572	1492	11.33
9	A'	1563	1484	6.60
10	A'	1551	1472	2.33
11	A'	1538	1460	0.58
12	A'	1515	1438	1.36
13	A'	1467	1392	8.55
14	A'	1443	1369	12.78
15	A'	1320	1253	14.07
16	A'	1267	1203	99.81
17	A'	1230	1168	2.08
18	A'	1140	1082	97.46
19	A'	1068	1014	4.15
20	A'	947	899	0.03
21	A'	881	836	16.79
22	A'	738	700	5.15
23	A'	513	487	1.71
24	A'	417	396	0.63
25	A'	371	352	0.89
26	A'	294	279	0.56
27	A'	260	247	0.38
28	A"	3170	3009	32.73
29	A"	3162	3002	4.00
30	A"	3154	2994	0.63
31	A"	3104	2947	71.72
32	A"	3080	2923	7.49
33	A"	1558	1479	0.23
34	A"	1541	1463	4.21
35	A"	1534	1456	0.00
36	A"	1522	1444	0.00
37	A"	1440	1367	14.56
38	A"	1291	1226	20.53
39	A"	1199	1138	1.45
40	A"	1064	1010	2.26
41	A"	979	930	0.03
42	A"	935	888	0.04
43	A"	463	440	5.94
44	A"	346	328	1.44
45	A"	292	277	1.51
46	A"	240	228	1.25
47	A"	184	175	1.40
48	A"	38	36	3.09

Unscaled Zero Point Vibrational Energy (zpe) 36633.5 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 34772.5 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 B2PLYP/6-31G*

A	B	C
0.14596	0.09097	0.09083

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.460	-1.054	0.000
C2	-0.156	0.357	0.000
C3	-1.495	1.096	0.000
C4	0.633	-1.978	0.000
H5	0.215	-2.985	0.000
H6	-1.324	2.172	0.000
C7	0.633	0.770	1.255
C8	0.633	0.770	-1.255
H9	1.248	-1.858	0.890
H10	1.248	-1.858	-0.890
H11	0.064	0.501	-2.147
H12	0.064	0.501	2.147
H13	0.803	1.848	1.241
H14	0.803	1.848	-1.241
H15	1.598	0.270	1.294
H16	1.598	0.270	-1.294
H17	-2.065	0.820	-0.890
H18	-2.065	0.820	0.890

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4441	2.3871	1.4311	2.0451	3.3399	2.4693	2.4693	2.0868	2.0868	2.7027	2.7027	3.3995	3.3995	2.7684	2.7684	2.6228	2.6228
C2	1.4441		1.5301	2.4652	3.3627	2.1580	1.5386	1.5386	2.7694	2.7694	2.1632	2.1632	2.1633	2.1633	2.1812	2.1812	2.1564	2.1564
C3	2.3871	1.5301		3.7395	4.4253	1.0889	2.4923	2.4923	4.1288	4.1288	2.7195	2.7195	2.7180	2.7180	3.4534	3.4534	1.0920	1.0920
C4	1.4311	2.4652	3.7395		1.0898	4.5883	3.0212	3.0212	1.0883	1.0883	3.3291	3.3291	4.0257	4.0257	2.7679	2.7679	3.9873	3.9873
H5	2.0451	3.3627	4.4253	1.0898		5.3814	3.9809	3.9809	1.7687	1.7687	4.0971	4.0971	5.0237	5.0237	3.7658	3.7658	4.5238	4.5238
H6	3.3399	2.1580	1.0889	4.5883	5.3814		2.7147	2.7147	4.8627	4.8627	3.0540	3.0540	2.4838	2.4838	3.7186	3.7186	1.7801	1.7801
C7	2.4693	1.5386	2.4923	3.0212	3.9809	2.7147		2.5101	2.7235	3.4473	3.4600	1.0919	1.0913	2.7238	1.0873	2.7714	3.4468	2.7228
C8	2.4693	1.5386	2.4923	3.0212	3.9809	2.7147	2.5101		3.4473	2.7235	1.0919	3.4600	2.7238	1.0913	2.7714	1.0873	2.7228	3.4468
H9	2.0868	2.7694	4.1288	1.0883	1.7687	4.8627	2.7235	3.4473		1.7795	4.0239	2.9240	3.7487	4.2974	2.1942	3.0694	4.6164	4.2597
H10	2.0868	2.7694	4.1288	1.0883	1.7687	4.8627	3.4473	2.7235	1.7795		2.9240	4.0239	4.2974	3.7487	3.0694	2.1942	4.2597	4.6164
H11	2.7027	2.1632	2.7195	3.3291	4.0971	3.0540	3.4600	1.0919	4.0239	2.9240		4.2945	3.7199	1.7838	3.7752	1.7704	2.4927	3.7222
H12	2.7027	2.1632	2.7195	3.3291	4.0971	3.0540	1.0919	3.4600	2.9240	4.0239	4.2945		1.7838	3.7199	1.7704	3.7752	3.7222	2.4927
H13	3.3995	2.1633	2.7180	4.0257	5.0237	2.4838	1.0913	2.7238	3.7487	4.2974	3.7199	1.7838		2.4812	1.7672	3.0897	3.7177	3.0670
H14	3.3995	2.1633	2.7180	4.0257	5.0237	2.4838	2.7238	1.0913	4.2974	3.7487	1.7838	3.7199	2.4812		3.0897	1.7672	3.0670	3.7177
H15	2.7684	2.1812	3.4534	2.7679	3.7658	3.7186	1.0873	2.7714	2.1942	3.0694	3.7752	1.7704	1.7672	3.0897		2.5888	4.2996	3.7256
H16	2.7684	2.1812	3.4534	2.7679	3.7658	3.7186	2.7714	1.0873	3.0694	2.1942	1.7704	3.7752	3.0897	1.7672	2.5888		3.7256	4.2996
H17	2.6228	2.1564	1.0920	3.9873	4.5238	1.7801	3.4468	2.7228	4.6164	4.2597	2.4927	3.7222	3.7177	3.0670	4.2996	3.7256		1.7794
H18	2.6228	2.1564	1.0920	3.9873	4.5238	1.7801	2.7228	3.4468	4.2597	4.6164	3.7222	2.4927	3.0670	3.7177	3.7256	4.2996	1.7794

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	106.722	O1	C2	C7	111.722
O1	C2	C8	111.722	O1	C4	H5	107.671
O1	C4	H9	111.112	O1	C4	H10	111.112
C2	O1	C4	118.047	C2	C3	H6	109.824
C2	C3	H17	109.519	C2	C3	H18	109.519
C2	C7	H12	109.473	C2	C7	H13	109.515
C2	C7	H15	111.165	C2	C8	H11	109.473
C2	C8	H14	109.515	C2	C8	H16	111.165
C3	C2	C7	108.618	C3	C2	C8	108.618
H5	C4	H9	108.589	H5	C4	H10	108.589
H6	C3	H17	109.418	H6	C3	H18	109.418
C7	C2	C8	109.318	H9	C4	H10	109.680
H11	C8	H14	109.587	H11	C8	H16	108.658
H12	C7	H13	109.587	H12	C7	H15	108.658
H13	C7	H15	108.417	H14	C8	H16	108.417
H17	C3	H18	109.126

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.554
2	C	0.322
3	C	-0.455
4	C	-0.186
5	H	0.164
6	H	0.142
7	C	-0.477
8	C	-0.477
9	H	0.137
10	H	0.137
11	H	0.162
12	H	0.162
13	H	0.151
14	H	0.151
15	H	0.150
16	H	0.150
17	H	0.161
18	H	0.161

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.110	-0.432	0.000
y	-0.432	9.049	0.000
z	0.000	0.000	8.042

<r²> (average value of r²) Å²

<r²>	179.978
(<r²>)^1/2	13.416

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

using model chemistry: B2PLYP/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: B2PLYP/6-31G*

States and conformations

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