CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-272.893184
Energy at 298.15K
HF Energy	-272.893184
Nuclear repulsion energy

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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3001	61.89
2	A'	3161	2998	21.30
3	A'	3158	2995	21.47
4	A'	3152	2990	45.37
5	A'	3079	2921	4.44
6	A'	3073	2915	26.16
7	A'	3027	2871	52.38
8	A'	1558	1478	9.00
9	A'	1544	1464	8.29
10	A'	1531	1452	4.26
11	A'	1521	1442	0.93
12	A'	1502	1424	0.57
13	A'	1457	1382	13.23
14	A'	1435	1361	18.85
15	A'	1314	1246	15.25
16	A'	1275	1210	130.72
17	A'	1227	1164	3.39
18	A'	1173	1113	79.59
19	A'	1063	1009	1.41
20	A'	943	894	0.23
21	A'	897	851	16.93
22	A'	747	708	3.94
23	A'	519	492	1.75
24	A'	424	402	0.65
25	A'	374	354	0.82
26	A'	294	279	0.81
27	A'	254	241	0.25
28	A"	3161	2998	37.78
29	A"	3157	2995	0.04
30	A"	3148	2986	0.59
31	A"	3084	2925	79.96
32	A"	3071	2913	3.86
33	A"	1542	1462	0.08
34	A"	1522	1443	5.69
35	A"	1515	1437	0.08
36	A"	1503	1426	0.03
37	A"	1429	1355	20.01
38	A"	1283	1217	22.07
39	A"	1184	1123	1.76
40	A"	1053	999	2.14
41	A"	970	921	0.02
42	A"	931	883	0.01
43	A"	469	445	5.91
44	A"	349	331	1.32
45	A"	281	267	1.16
46	A"	220	209	1.32
47	A"	147	139	2.74
48	A"	97i	92i	1.79

Unscaled Zero Point Vibrational Energy (zpe) 36392.8 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 34518.5 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 wB97X-D/6-31G*

A	B	C
0.14631	0.09151	0.09138

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.444	-1.031	0.000
C2	-0.139	0.372	0.000
C3	-1.519	1.029	0.000
C4	0.634	-1.937	0.000
H5	0.190	-2.935	0.000
H6	-1.433	2.121	0.000
C7	0.634	0.770	1.263
C8	0.634	0.770	-1.263
H9	1.267	-1.839	0.893
H10	1.267	-1.839	-0.893
H11	0.114	0.407	-2.155
H12	0.114	0.407	2.155
H13	0.715	1.860	1.329
H14	0.715	1.860	-1.329
H15	1.652	0.367	1.267
H16	1.652	0.367	-1.267
H17	-2.082	0.721	-0.886
H18	-2.082	0.721	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		1.4354	2.3244	1.4075	2.0061	3.3035	2.4498	2.4498	2.0915	2.0915	2.6501	2.6501	3.3866	3.3866	2.8198	2.8198	2.5579	2.5579
C2	1.4354		1.5288	2.4343	3.3226	2.1756	1.5334	1.5334	2.7678	2.7678	2.1699	2.1699	2.1707	2.1707	2.1938	2.1938	2.1642	2.1642
C3	2.3244	1.5288		3.6652	4.3167	1.0949	2.5097	2.5097	4.0971	4.0971	2.7743	2.7743	2.7294	2.7294	3.4785	3.4785	1.0942	1.0942
C4	1.4075	2.4343	3.6652		1.0924	4.5535	2.9871	2.9871	1.0984	1.0984	3.2261	3.2261	4.0236	4.0236	2.8193	2.8193	3.9025	3.9025
H5	2.0061	3.3226	4.3167	1.0924		5.3095	3.9395	3.9395	1.7766	1.7766	3.9772	3.9772	5.0034	5.0034	3.8269	3.8269	4.3950	4.3950
H6	3.3035	2.1756	1.0949	4.5535	5.3095		2.7732	2.7732	4.8749	4.8749	3.1577	3.1577	2.5393	2.5393	3.7677	3.7677	1.7791	1.7791
C7	2.4498	1.5334	2.5097	2.9871	3.9395	2.7732		2.5254	2.7105	3.4432	3.4759	1.0948	1.0949	2.8126	1.0947	2.7562	3.4641	2.7428
C8	2.4498	1.5334	2.5097	2.9871	3.9395	2.7732	2.5254		3.4432	2.7105	1.0948	3.4759	2.8126	1.0949	2.7562	1.0947	2.7428	3.4641
H9	2.0915	2.7678	4.0971	1.0984	1.7766	4.8749	2.7105	3.4432		1.7854	3.9577	2.8229	3.7657	4.3504	2.2709	3.1113	4.5757	4.2156
H10	2.0915	2.7678	4.0971	1.0984	1.7766	4.8749	3.4432	2.7105	1.7854		2.8229	3.9577	4.3504	3.7657	3.1113	2.2709	4.2156	4.5757
H11	2.6501	2.1699	2.7743	3.2261	3.9772	3.1577	3.4759	1.0948	3.9577	2.8229		4.3096	3.8222	1.7763	3.7516	1.7766	2.5554	3.7643
H12	2.6501	2.1699	2.7743	3.2261	3.9772	3.1577	1.0948	3.4759	2.8229	3.9577	4.3096		1.7763	3.8222	1.7766	3.7516	3.7643	2.5554
H13	3.3866	2.1707	2.7294	4.0236	5.0034	2.5393	1.0949	2.8126	3.7657	4.3504	3.8222	1.7763		2.6577	1.7637	3.1375	3.7456	3.0526
H14	3.3866	2.1707	2.7294	4.0236	5.0034	2.5393	2.8126	1.0949	4.3504	3.7657	1.7763	3.8222	2.6577		3.1375	1.7637	3.0526	3.7456
H15	2.8198	2.1938	3.4785	2.8193	3.8269	3.7677	1.0947	2.7562	2.2709	3.1113	3.7516	1.7766	1.7637	3.1375		2.5335	4.3250	3.7702
H16	2.8198	2.1938	3.4785	2.8193	3.8269	3.7677	2.7562	1.0947	3.1113	2.2709	1.7766	3.7516	3.1375	1.7637	2.5335		3.7702	4.3250
H17	2.5579	2.1642	1.0942	3.9025	4.3950	1.7791	3.4641	2.7428	4.5757	4.2156	2.5554	3.7643	3.7456	3.0526	4.3250	3.7702		1.7727
H18	2.5579	2.1642	1.0942	3.9025	4.3950	1.7791	2.7428	3.4641	4.2156	4.5757	3.7643	2.5554	3.0526	3.7456	3.7702	4.3250	1.7727

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	103.236	O1	C2	C7	111.168
O1	C2	C8	111.168	O1	C4	H5	106.048
O1	C4	H9	112.570	O1	C4	H10	112.570
C2	O1	C4	117.797	C2	C3	H6	110.951
C2	C3	H17	110.087	C2	C3	H18	110.087
C2	C7	H12	110.181	C2	C7	H13	110.241
C2	C7	H15	112.094	C2	C8	H11	110.181
C2	C8	H14	110.241	C2	C8	H16	112.094
C3	C2	C7	110.083	C3	C2	C8	110.083
H5	C4	H9	108.371	H5	C4	H10	108.371
H6	C3	H17	108.724	H6	C3	H18	108.724
C7	C2	C8	110.859	H9	C4	H10	108.728
H11	C8	H14	108.428	H11	C8	H16	108.468
H12	C7	H13	108.428	H12	C7	H15	108.468
H13	C7	H15	107.311	H14	C8	H16	107.311
H17	C3	H18	108.202

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.491
2	C	0.301
3	C	-0.491
4	C	-0.241
5	H	0.177
6	H	0.152
7	C	-0.511
8	C	-0.511
9	H	0.143
10	H	0.143
11	H	0.173
12	H	0.173
13	H	0.162
14	H	0.162
15	H	0.159
16	H	0.159
17	H	0.171
18	H	0.171

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.108	0.451	0.000	1.196
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.722	-1.928	0.000
y	-1.928	-37.629	0.000
z	0.000	0.000	-39.373

Traceless
	x	y	z
x	-1.222	-1.928	0.000
y	-1.928	1.919	0.000
z	0.000	0.000	-0.698

Polar
3z²-r²	-1.395
x²-y²	-2.094
xy	-1.928
xz	0.000
yz	0.000

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

	x	y	z
x	8.185	-0.411	0.000
y	-0.411	9.048	0.000
z	0.000	0.000	8.149

<r²> (average value of r²) Å²

<r²>	179.019
(<r²>)^1/2	13.380

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

using model chemistry: wB97X-D/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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All results from a given calculation for C5H12O (Propane, 2-methoxy-2-methyl-)

using model chemistry: wB97X-D/6-31G*

States and conformations

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