CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-272.834558
Energy at 298.15K	-272.847657
Nuclear repulsion energy	267.802032

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**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3053	3029	59.46
2	A	3046	3022	33.43
3	A	3040	3017	25.49
4	A	3035	3012	44.76
5	A	2980	2957	5.60
6	A	2973	2950	25.52
7	A	2914	2892	60.11
8	A	1499	1487	9.14
9	A	1488	1476	6.32
10	A	1478	1467	2.41
11	A	1466	1454	0.22
12	A	1446	1434	1.52
13	A	1392	1382	5.17
14	A	1366	1355	7.20
15	A	1247	1237	16.50
16	A	1185	1176	77.44
17	A	1172	1163	2.57
18	A	1056	1048	100.93
19	A	1014	1007	13.08
20	A	890	883	0.11
21	A	809	803	19.07
22	A	695	689	5.43
23	A	492	488	1.56
24	A	397	394	0.76
25	A	352	350	0.61
26	A	275	273	0.37
27	A	250	248	0.34
28	A	3052	3029	38.97
29	A	3045	3021	4.68
30	A	3035	3012	0.46
31	A	2971	2948	47.99
32	A	2957	2934	42.69
33	A	1481	1469	0.04
34	A	1466	1455	2.20
35	A	1462	1451	0.75
36	A	1447	1436	0.02
37	A	1365	1354	7.72
38	A	1216	1207	23.39
39	A	1144	1135	0.70
40	A	1009	1001	2.23
41	A	933	926	0.02
42	A	879	872	0.23
43	A	441	438	5.33
44	A	325	323	1.70
45	A	270	268	1.12
46	A	223	221	0.99
47	A	187	185	0.80
48	A	72	72	3.01

Unscaled Zero Point Vibrational Energy (zpe) 34993.8 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 34724.3 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**

A	B	C
0.14258	0.08882	0.08863

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.782	-0.828	0.000
C2	0.000	0.409	0.000
C3	-1.089	1.503	0.000
C4	-0.065	-2.065	0.000
H5	-0.830	-2.856	0.000
H6	-0.638	2.508	0.000
C7	0.869	0.515	1.278
C8	0.869	0.515	-1.278
H9	0.570	-2.199	0.897
H10	0.570	-2.199	-0.897
H11	0.247	0.381	-2.176
H12	0.247	0.381	2.176
H13	1.349	1.505	1.335
H14	1.349	1.505	-1.335
H15	1.671	-0.239	1.296
H16	1.671	-0.239	-1.296
H17	-1.728	1.405	-0.891
H18	-1.728	1.405	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		1.4634	2.3516	1.4297	2.0284	3.3392	2.4829	2.4829	2.1243	2.1243	2.6936	2.6936	3.4309	3.4309	2.8368	2.8368	2.5834	2.5834
C2	1.4634		1.5443	2.4743	3.3684	2.1942	1.5489	1.5489	2.8159	2.8159	2.1899	2.1899	2.1923	2.1923	2.2119	2.2119	2.1844	2.1844
C3	2.3516	1.5443		3.7124	4.3671	1.1012	2.5384	2.5384	4.1552	4.1552	2.7888	2.7888	2.7799	2.7799	3.5122	3.5122	1.1007	1.1007
C4	1.4297	2.4743	3.7124		1.1004	4.6086	3.0270	3.0270	1.1071	1.1071	3.2886	3.2886	4.0657	4.0657	2.8335	2.8335	3.9494	3.9494
H5	2.0284	3.3684	4.3671	1.1004		5.3673	3.9856	3.9856	1.7877	1.7877	4.0463	4.0463	5.0549	5.0549	3.8451	3.8451	4.4446	4.4446
H6	3.3392	2.1942	1.1012	4.6086	5.3673		2.8061	2.8061	4.9416	4.9416	3.1685	3.1685	2.5955	2.5955	3.8155	3.8155	1.7884	1.7884
C7	2.4829	1.5489	2.5384	3.0270	3.9856	2.8061		2.5551	2.7573	3.4909	3.5116	1.1012	1.1017	2.8350	1.1011	2.7993	3.4983	2.7722
C8	2.4829	1.5489	2.5384	3.0270	3.9856	2.8061	2.5551		3.4909	2.7573	1.1012	3.5116	2.8350	1.1017	2.7993	1.1011	2.7722	3.4983
H9	2.1243	2.8159	4.1552	1.1071	1.7877	4.9416	2.7573	3.4909		1.7939	4.0255	2.8980	3.8108	4.3947	2.2835	3.1408	4.6331	4.2742
H10	2.1243	2.8159	4.1552	1.1071	1.7877	4.9416	3.4909	2.7573	1.7939		2.8980	4.0255	4.3947	3.8108	3.1408	2.2835	4.2742	4.6331
H11	2.6936	2.1899	2.7888	3.2886	4.0463	3.1685	3.5116	1.1012	4.0255	2.8980		4.3517	3.8480	1.7849	3.8038	1.7856	2.5684	3.7883
H12	2.6936	2.1899	2.7888	3.2886	4.0463	3.1685	1.1012	3.5116	2.8980	4.0255	4.3517		1.7849	3.8480	1.7856	3.8038	3.7883	2.5684
H13	3.4309	2.1923	2.7799	4.0657	5.0549	2.5955	1.1017	2.8350	3.8108	4.3947	3.8480	1.7849		2.6706	1.7742	3.1734	3.7991	3.1104
H14	3.4309	2.1923	2.7799	4.0657	5.0549	2.5955	2.8350	1.1017	4.3947	3.8108	1.7849	3.8480	2.6706		3.1734	1.7742	3.1104	3.7991
H15	2.8368	2.2119	3.5122	2.8335	3.8451	3.8155	1.1011	2.7993	2.2835	3.1408	3.8038	1.7856	1.7742	3.1734		2.5922	4.3634	3.7973
H16	2.8368	2.2119	3.5122	2.8335	3.8451	3.8155	2.7993	1.1011	3.1408	2.2835	1.7856	3.8038	3.1734	1.7742	2.5922		3.7973	4.3634
H17	2.5834	2.1844	1.1007	3.9494	4.4446	1.7884	3.4983	2.7722	4.6331	4.2742	2.5684	3.7883	3.7991	3.1104	4.3634	3.7973		1.7820
H18	2.5834	2.1844	1.1007	3.9494	4.4446	1.7884	2.7722	3.4983	4.2742	4.6331	3.7883	2.5684	3.1104	3.7991	3.7973	4.3634	1.7820

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	102.834	O1	C2	C7	110.994
O1	C2	C8	110.994	O1	C4	H5	105.847
O1	C4	H9	113.118	O1	C4	H10	113.118
C2	O1	C4	117.570	C2	C3	H6	110.965
C2	C3	H17	110.228	C2	C3	H18	110.228
C2	C7	H12	110.310	C2	C7	H13	110.463
C2	C7	H15	112.052	C2	C8	H11	110.310
C2	C8	H14	110.463	C2	C8	H16	112.052
C3	C2	C7	110.298	C3	C2	C8	110.298
H5	C4	H9	108.155	H5	C4	H10	108.155
H6	C3	H17	108.625	H6	C3	H18	108.625
C7	C2	C8	111.137	H9	C4	H10	108.218
H11	C8	H14	108.237	H11	C8	H16	108.342
H12	C7	H13	108.237	H12	C7	H15	108.342
H13	C7	H15	107.304	H14	C8	H16	107.304
H17	C3	H18	108.095

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	O	-0.462
2	C	0.289
3	C	-0.274
4	C	-0.049
5	H	0.098
6	H	0.082
7	C	-0.285
8	C	-0.285
9	H	0.078
10	H	0.078
11	H	0.096
12	H	0.096
13	H	0.087
14	H	0.087
15	H	0.086
16	H	0.086
17	H	0.095
18	H	0.095

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

	x	y	z	Total
	1.128	0.095	0.000	1.132
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.981	-0.792	0.000
y	-0.792	-37.235	0.000
z	0.000	0.000	-39.735

Traceless
	x	y	z
x	-2.496	-0.792	0.000
y	-0.792	3.123	0.000
z	0.000	0.000	-0.627

Polar
3z²-r²	-1.254
x²-y²	-3.746
xy	-0.792
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	183.725
(<r²>)^1/2	13.555

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

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

States and conformations

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