CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-272.622755
Energy at 298.15K	-272.635785
Nuclear repulsion energy	269.755218

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 PBEPBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3072	3040	37.97
2	A	3062	3031	9.80
3	A	3058	3026	44.08
4	A	3042	3011	27.61
5	A	2984	2953	5.43
6	A	2978	2947	20.84
7	A	2911	2881	56.34
8	A	1472	1457	9.40
9	A	1462	1446	6.12
10	A	1449	1434	2.87
11	A	1435	1420	0.24
12	A	1416	1401	0.12
13	A	1364	1350	9.74
14	A	1339	1325	14.19
15	A	1244	1231	14.11
16	A	1180	1168	87.56
17	A	1163	1151	2.54
18	A	1090	1079	94.67
19	A	1004	994	1.75
20	A	895	885	0.24
21	A	834	826	16.02
22	A	714	707	4.03
23	A	492	487	1.44
24	A	395	391	0.58
25	A	350	347	0.66
26	A	276	273	0.48
27	A	241	239	0.24
28	A	3067	3035	27.98
29	A	3061	3029	3.46
30	A	3053	3021	0.21
31	A	2976	2945	36.16
32	A	2960	2929	38.97
33	A	1453	1438	0.18
34	A	1436	1421	4.01
35	A	1429	1414	0.15
36	A	1414	1399	0.02
37	A	1334	1320	15.46
38	A	1212	1199	20.42
39	A	1135	1123	0.97
40	A	998	988	1.90
41	A	915	905	0.03
42	A	881	872	0.00
43	A	440	436	4.40
44	A	327	324	1.11
45	A	267	264	1.30
46	A	217	215	1.00
47	A	170	168	0.51
48	A	52	52	2.42

Unscaled Zero Point Vibrational Energy (zpe) 34858.0 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 34499.0 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 PBEPBE/6-31G(2df,p)

A	B	C
0.14461	0.09053	0.09030

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.455	-1.039	0.000
C2	-0.141	0.372	0.000
C3	-1.523	1.037	0.000
C4	0.638	-1.936	0.000
H5	0.203	-2.948	0.000
H6	-1.431	2.135	0.000
C7	0.638	0.769	1.267
C8	0.638	0.769	-1.267
H9	1.281	-1.839	0.898
H10	1.281	-1.839	-0.898
H11	0.105	0.425	-2.168
H12	0.105	0.425	2.168
H13	0.740	1.865	1.323
H14	0.740	1.865	-1.323
H15	1.654	0.345	1.279
H16	1.654	0.345	-1.279
H17	-2.093	0.731	-0.892
H18	-2.093	0.731	0.892

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4446	2.3347	1.4137	2.0197	3.3199	2.4632	2.4632	2.1117	2.1117	2.6746	2.6746	3.4074	3.4074	2.8278	2.8278	2.5710	2.5710
C2	1.4446		1.5345	2.4354	3.3376	2.1845	1.5394	1.5394	2.7775	2.7775	2.1822	2.1822	2.1814	2.1814	2.2044	2.2044	2.1759	2.1759
C3	2.3347	1.5345		3.6756	4.3432	1.1013	2.5194	2.5194	4.1163	4.1163	2.7793	2.7793	2.7497	2.7497	3.4948	3.4948	1.1013	1.1013
C4	1.4137	2.4354	3.6756		1.1016	4.5660	2.9875	2.9875	1.1087	1.1087	3.2491	3.2491	4.0263	4.0263	2.8055	2.8055	3.9197	3.9197
H5	2.0197	3.3376	4.3432	1.1016		5.3389	3.9517	3.9517	1.7884	1.7884	4.0108	4.0108	5.0209	5.0209	3.8191	3.8191	4.4274	4.4274
H6	3.3199	2.1845	1.1013	4.5660	5.3389		2.7834	2.7834	4.8938	4.8938	3.1591	3.1591	2.5567	2.5567	3.7892	3.7892	1.7898	1.7898
C7	2.4632	1.5394	2.5194	2.9875	3.9517	2.7834		2.5341	2.7120	3.4504	3.4929	1.1018	1.1019	2.8146	1.1019	2.7743	3.4809	2.7564
C8	2.4632	1.5394	2.5194	2.9875	3.9517	2.7834	2.5341		3.4504	2.7120	1.1018	3.4929	2.8146	1.1019	2.7743	1.1019	2.7564	3.4809
H9	2.1117	2.7775	4.1163	1.1087	1.7884	4.8938	2.7120	3.4504		1.7955	3.9883	2.8499	3.7677	4.3529	2.2479	3.1059	4.6033	4.2412
H10	2.1117	2.7775	4.1163	1.1087	1.7884	4.8938	3.4504	2.7120	1.7955		2.8499	3.9883	4.3529	3.7677	3.1059	2.2479	4.2412	4.6033
H11	2.6746	2.1822	2.7793	3.2491	4.0108	3.1591	3.4929	1.1018	3.9883	2.8499		4.3354	3.8297	1.7864	3.7800	1.7881	2.5595	3.7792
H12	2.6746	2.1822	2.7793	3.2491	4.0108	3.1591	1.1018	3.4929	2.8499	3.9883	4.3354		1.7864	3.8297	1.7881	3.7800	3.7792	2.5595
H13	3.4074	2.1814	2.7497	4.0263	5.0209	2.5567	1.1019	2.8146	3.7677	4.3529	3.8297	1.7864		2.6469	1.7748	3.1498	3.7707	3.0819
H14	3.4074	2.1814	2.7497	4.0263	5.0209	2.5567	2.8146	1.1019	4.3529	3.7677	1.7864	3.8297	2.6469		3.1498	1.7748	3.0819	3.7707
H15	2.8278	2.2044	3.4948	2.8055	3.8191	3.7892	1.1019	2.7743	2.2479	3.1059	3.7800	1.7881	1.7748	3.1498		2.5581	4.3477	3.7869
H16	2.8278	2.2044	3.4948	2.8055	3.8191	3.7892	2.7743	1.1019	3.1059	2.2479	1.7881	3.7800	3.1498	1.7748	2.5581		3.7869	4.3477
H17	2.5710	2.1759	1.1013	3.9197	4.4274	1.7898	3.4809	2.7564	4.6033	4.2412	2.5595	3.7792	3.7707	3.0819	4.3477	3.7869		1.7833
H18	2.5710	2.1759	1.1013	3.9197	4.4274	1.7898	2.7564	3.4809	4.2412	4.6033	3.7792	2.5595	3.0819	3.7707	3.7869	4.3477	1.7833

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	103.161	O1	C2	C7	111.230
O1	C2	C8	111.230	O1	C4	H5	106.167
O1	C4	H9	113.129	O1	C4	H10	113.129
C2	O1	C4	116.868	C2	C3	H6	110.878
C2	C3	H17	110.198	C2	C3	H18	110.198
C2	C7	H12	110.325	C2	C7	H13	110.251
C2	C7	H15	112.079	C2	C8	H11	110.325
C2	C8	H14	110.251	C2	C8	H16	112.079
C3	C2	C7	110.094	C3	C2	C8	110.094
H5	C4	H9	108.020	H5	C4	H10	108.020
H6	C3	H17	108.693	H6	C3	H18	108.693
C7	C2	C8	110.789	H9	C4	H10	108.137
H11	C8	H14	108.309	H11	C8	H16	108.468
H12	C7	H13	108.309	H12	C7	H15	108.468
H13	C7	H15	107.283	H14	C8	H16	107.283
H17	C3	H18	108.114

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.228
2	C	0.335
3	C	-0.425
4	C	-0.286
5	H	0.134
6	H	0.119
7	C	-0.442
8	C	-0.442
9	H	0.111
10	H	0.111
11	H	0.130
12	H	0.130
13	H	0.125
14	H	0.125
15	H	0.123
16	H	0.123
17	H	0.129
18	H	0.129

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

	x	y	z	Total
	0.916	0.471	0.000	1.030
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.860	-1.543	0.000
y	-1.543	-38.037	0.000
z	0.000	0.000	-39.514

Traceless
	x	y	z
x	-1.084	-1.543	0.000
y	-1.543	1.650	0.000
z	0.000	0.000	-0.565

Polar
3z²-r²	-1.131
x²-y²	-1.823
xy	-1.543
xz	0.000
yz	0.000

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

	x	y	z
x	8.900	-0.553	0.000
y	-0.553	9.891	0.000
z	0.000	0.000	8.825

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

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: PBEPBE/6-31G(2df,p)

States and conformations

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