CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-272.841335
Energy at 298.15K	-272.854331
Nuclear repulsion energy	268.181855

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3044	3027	52.96
2	A	3036	3019	31.45
3	A	3032	3015	30.99
4	A	3022	3006	36.05
5	A	2973	2957	4.95
6	A	2965	2949	24.18
7	A	2905	2889	56.14
8	A	1485	1477	7.73
9	A	1473	1465	5.89
10	A	1463	1455	2.79
11	A	1451	1443	0.18
12	A	1432	1424	0.73
13	A	1383	1376	5.00
14	A	1355	1348	6.37
15	A	1239	1233	15.92
16	A	1178	1172	71.22
17	A	1168	1162	2.69
18	A	1054	1048	102.28
19	A	1010	1004	10.79
20	A	889	885	0.07
21	A	810	806	19.73
22	A	695	691	4.43
23	A	492	489	1.39
24	A	397	395	0.54
25	A	350	349	0.60
26	A	273	271	0.47
27	A	240	238	0.22
28	A	3041	3024	37.71
29	A	3034	3017	2.75
30	A	3026	3009	0.11
31	A	2964	2947	39.79
32	A	2944	2928	43.58
33	A	1467	1459	0.05
34	A	1450	1442	2.77
35	A	1446	1438	0.30
36	A	1431	1423	0.01
37	A	1352	1345	7.33
38	A	1207	1200	21.78
39	A	1140	1133	1.19
40	A	1006	1001	2.69
41	A	929	923	0.02
42	A	875	870	0.28
43	A	441	438	4.45
44	A	327	325	1.27
45	A	262	260	1.25
46	A	212	211	1.06
47	A	167	166	0.52
48	A	53	53	2.47

Unscaled Zero Point Vibrational Energy (zpe) 34792.9 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 34601.5 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 BLYP/6-31G(2df,p)

A	B	C
0.14283	0.08915	0.08894

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.451	-1.044	0.000
C2	-0.140	0.379	0.000
C3	-1.536	1.039	0.000
C4	0.641	-1.958	0.000
H5	0.194	-2.964	0.000
H6	-1.451	2.136	0.000
C7	0.641	0.780	1.276
C8	0.641	0.780	-1.276
H9	1.284	-1.866	0.897
H10	1.284	-1.866	-0.897
H11	0.109	0.435	-2.176
H12	0.109	0.435	2.176
H13	0.743	1.875	1.334
H14	0.743	1.875	-1.334
H15	1.657	0.356	1.290
H16	1.657	0.356	-1.290
H17	-2.104	0.730	-0.891
H18	-2.104	0.730	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		1.4566	2.3483	1.4247	2.0257	3.3335	2.4794	2.4794	2.1190	2.1190	2.6894	2.6894	3.4240	3.4240	2.8402	2.8402	2.5828	2.5828
C2	1.4566		1.5439	2.4645	3.3597	2.1922	1.5489	1.5489	2.8057	2.8057	2.1906	2.1906	2.1900	2.1900	2.2119	2.2119	2.1845	2.1845
C3	2.3483	1.5439		3.7045	4.3608	1.1006	2.5367	2.5367	4.1464	4.1464	2.7935	2.7935	2.7694	2.7694	3.5104	3.5104	1.1004	1.1004
C4	1.4247	2.4645	3.7045		1.1005	4.5981	3.0208	3.0208	1.1070	1.1070	3.2776	3.2776	4.0599	4.0599	2.8373	2.8373	3.9441	3.9441
H5	2.0257	3.3597	4.3608	1.1005		5.3590	3.9804	3.9804	1.7877	1.7877	4.0362	4.0362	5.0491	5.0491	3.8501	3.8501	4.4408	4.4408
H6	3.3335	2.1922	1.1006	4.5981	5.3590		2.8008	2.8008	4.9296	4.9296	3.1720	3.1720	2.5805	2.5805	3.8066	3.8066	1.7878	1.7878
C7	2.4794	1.5489	2.5367	3.0208	3.9804	2.8008		2.5522	2.7491	3.4836	3.5096	1.1008	1.1013	2.8324	1.1007	2.7919	3.4972	2.7722
C8	2.4794	1.5489	2.5367	3.0208	3.9804	2.8008	2.5522		3.4836	2.7491	1.1008	3.5096	2.8324	1.1013	2.7919	1.1007	2.7722	3.4972
H9	2.1190	2.8057	4.1464	1.1070	1.7877	4.9296	2.7491	3.4836		1.7938	4.0142	2.8824	3.8051	4.3892	2.2871	3.1397	4.6270	4.2678
H10	2.1190	2.8057	4.1464	1.1070	1.7877	4.9296	3.4836	2.7491	1.7938		2.8824	4.0142	4.3892	3.8051	3.1397	2.2871	4.2678	4.6270
H11	2.6894	2.1906	2.7935	3.2776	4.0362	3.1720	3.5096	1.1008	4.0142	2.8824		4.3514	3.8464	1.7845	3.7962	1.7854	2.5757	3.7926
H12	2.6894	2.1906	2.7935	3.2776	4.0362	3.1720	1.1008	3.5096	2.8824	4.0142	4.3514		1.7845	3.8464	1.7854	3.7962	3.7926	2.5757
H13	3.4240	2.1900	2.7694	4.0599	5.0491	2.5805	1.1013	2.8324	3.8051	4.3892	3.8464	1.7845		2.6681	1.7734	3.1665	3.7895	3.0997
H14	3.4240	2.1900	2.7694	4.0599	5.0491	2.5805	2.8324	1.1013	4.3892	3.8051	1.7845	3.8464	2.6681		3.1665	1.7734	3.0997	3.7895
H15	2.8402	2.2119	3.5104	2.8373	3.8501	3.8066	1.1007	2.7919	2.2871	3.1397	3.7962	1.7854	1.7734	3.1665		2.5793	4.3629	3.8001
H16	2.8402	2.2119	3.5104	2.8373	3.8501	3.8066	2.7919	1.1007	3.1397	2.2871	1.7854	3.7962	3.1665	1.7734	2.5793		3.8001	4.3629
H17	2.5828	2.1845	1.1004	3.9441	4.4408	1.7878	3.4972	2.7722	4.6270	4.2678	2.5757	3.7926	3.7895	3.0997	4.3629	3.8001		1.7811
H18	2.5828	2.1845	1.1004	3.9441	4.4408	1.7878	2.7722	3.4972	4.2678	4.6270	3.7926	2.5757	3.0997	3.7895	3.8001	4.3629	1.7811

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	102.966	O1	C2	C7	111.130
O1	C2	C8	111.130	O1	C4	H5	105.965
O1	C4	H9	113.047	O1	C4	H10	113.047
C2	O1	C4	117.591	C2	C3	H6	110.872
C2	C3	H17	110.281	C2	C3	H18	110.281
C2	C7	H12	110.380	C2	C7	H13	110.309
C2	C7	H15	112.081	C2	C8	H11	110.380
C2	C8	H14	110.309	C2	C8	H16	112.081
C3	C2	C7	110.204	C3	C2	C8	110.204
H5	C4	H9	108.162	H5	C4	H10	108.162
H6	C3	H17	108.639	H6	C3	H18	108.639
C7	C2	C8	110.945	H9	C4	H10	108.236
H11	C8	H14	108.264	H11	C8	H16	108.384
H12	C7	H13	108.264	H12	C7	H15	108.384
H13	C7	H15	107.292	H14	C8	H16	107.292
H17	C3	H18	108.056

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.218
2	C	0.387
3	C	-0.363
4	C	-0.229
5	H	0.109
6	H	0.092
7	C	-0.379
8	C	-0.379
9	H	0.090
10	H	0.090
11	H	0.103
12	H	0.103
13	H	0.098
14	H	0.098
15	H	0.097
16	H	0.097
17	H	0.102
18	H	0.102

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

	x	y	z	Total
	0.939	0.463	0.000	1.046
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.136	-1.572	0.000
y	-1.572	-38.361	0.000
z	0.000	0.000	-39.773

Traceless
	x	y	z
x	-1.069	-1.572	0.000
y	-1.572	1.594	0.000
z	0.000	0.000	-0.525

Polar
3z²-r²	-1.050
x²-y²	-1.775
xy	-1.572
xz	0.000
yz	0.000

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

	x	y	z
x	8.903	-0.562	0.000
y	-0.562	9.942	0.000
z	0.000	0.000	8.816

<r²> (average value of r²) Å²

<r²>	183.320
(<r²>)^1/2	13.540

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

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

States and conformations

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