CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-272.979208
Energy at 298.15K	-272.992492
Nuclear repulsion energy	271.879644

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3010	51.82
2	A	3138	3002	32.43
3	A	3137	3001	2.99
4	A	3133	2997	57.45
5	A	3063	2930	4.85
6	A	3056	2924	24.88
7	A	3010	2880	53.26
8	A	1525	1459	12.29
9	A	1515	1449	7.27
10	A	1501	1436	3.36
11	A	1489	1424	0.96
12	A	1472	1408	0.41
13	A	1420	1358	15.89
14	A	1398	1337	24.03
15	A	1295	1239	13.45
16	A	1242	1188	111.18
17	A	1208	1155	2.63
18	A	1147	1098	91.90
19	A	1042	997	1.83
20	A	931	890	0.17
21	A	878	840	17.63
22	A	742	710	4.87
23	A	509	487	1.68
24	A	411	393	0.72
25	A	362	347	0.70
26	A	287	274	0.63
27	A	254	243	0.32
28	A	3144	3008	33.68
29	A	3136	3001	4.22
30	A	3129	2993	0.06
31	A	3065	2933	76.20
32	A	3052	2920	4.41
33	A	1507	1442	0.28
34	A	1491	1426	7.31
35	A	1484	1420	0.10
36	A	1468	1405	0.00
37	A	1393	1332	25.59
38	A	1265	1210	20.15
39	A	1176	1125	1.36
40	A	1036	991	1.99
41	A	951	910	0.03
42	A	918	878	0.01
43	A	460	440	6.22
44	A	341	326	1.27
45	A	280	268	1.58
46	A	226	216	1.33
47	A	175	167	1.15
48	A	38	37	3.17

Unscaled Zero Point Vibrational Energy (zpe) 36022.4 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 34462.6 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 mPW1PW91/6-311G**

A	B	C
0.14702	0.09174	0.09161

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.445	-1.028	0.000
C2	-0.141	0.371	0.000
C3	-1.513	1.031	0.000
C4	0.632	-1.927	0.000
H5	0.197	-2.926	0.000
H6	-1.424	2.119	0.000
C7	0.632	0.764	1.258
C8	0.632	0.764	-1.258
H9	1.265	-1.830	0.891
H10	1.265	-1.830	-0.891
H11	0.103	0.418	-2.149
H12	0.103	0.418	2.149
H13	0.732	1.850	1.317
H14	0.732	1.850	-1.317
H15	1.640	0.343	1.268
H16	1.640	0.343	-1.268
H17	-2.075	0.723	-0.884
H18	-2.075	0.723	0.884

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4310	2.3191	1.4034	2.0042	3.2955	2.4405	2.4405	2.0887	2.0887	2.6475	2.6475	3.3771	3.3771	2.7992	2.7992	2.5503	2.5503
C2	1.4310		1.5229	2.4239	3.3140	2.1689	1.5284	1.5284	2.7591	2.7591	2.1631	2.1631	2.1650	2.1650	2.1864	2.1864	2.1557	2.1557
C3	2.3191	1.5229		3.6538	4.3108	1.0918	2.5015	2.5015	4.0862	4.0862	2.7578	2.7578	2.7293	2.7293	3.4675	3.4675	1.0915	1.0915
C4	1.4034	2.4239	3.6538		1.0900	4.5385	2.9706	2.9706	1.0968	1.0968	3.2243	3.2243	4.0013	4.0013	2.7883	2.7883	3.8904	3.8904
H5	2.0042	3.3140	4.3108	1.0900		5.2993	3.9232	3.9232	1.7706	1.7706	3.9764	3.9764	4.9835	4.9835	3.7916	3.7916	4.3891	4.3891
H6	3.2955	2.1689	1.0918	4.5385	5.2993		2.7655	2.7655	4.8602	4.8602	3.1373	3.1373	2.5413	2.5413	3.7619	3.7619	1.7755	1.7755
C7	2.4405	1.5284	2.5015	2.9706	3.9232	2.7655		2.5161	2.6955	3.4275	3.4649	1.0921	1.0921	2.7966	1.0922	2.7520	3.4526	2.7338
C8	2.4405	1.5284	2.5015	2.9706	3.9232	2.7655	2.5161		3.4275	2.6955	1.0921	3.4649	2.7966	1.0921	2.7520	1.0922	2.7338	3.4526
H9	2.0887	2.7591	4.0862	1.0968	1.7706	4.8602	2.6955	3.4275		1.7814	3.9551	2.8263	3.7430	4.3247	2.2371	3.0858	4.5636	4.2045
H10	2.0887	2.7591	4.0862	1.0968	1.7706	4.8602	3.4275	2.6955	1.7814		2.8263	3.9551	4.3247	3.7430	3.0858	2.2371	4.2045	4.5636
H11	2.6475	2.1631	2.7578	3.2243	3.9764	3.1373	3.4649	1.0921	3.9551	2.8263		4.2974	3.8023	1.7712	3.7471	1.7727	2.5377	3.7463
H12	2.6475	2.1631	2.7578	3.2243	3.9764	3.1373	1.0921	3.4649	2.8263	3.9551	4.2974		1.7712	3.8023	1.7727	3.7471	3.7463	2.5377
H13	3.3771	2.1650	2.7293	4.0013	4.9835	2.5413	1.0921	2.7966	3.7430	4.3247	3.8023	1.7712		2.6342	1.7602	3.1271	3.7411	3.0563
H14	3.3771	2.1650	2.7293	4.0013	4.9835	2.5413	2.7966	1.0921	4.3247	3.7430	1.7712	3.8023	2.6342		3.1271	1.7602	3.0563	3.7411
H15	2.7992	2.1864	3.4675	2.7883	3.7916	3.7619	1.0922	2.7520	2.2371	3.0858	3.7471	1.7727	1.7602	3.1271		2.5360	4.3102	3.7544
H16	2.7992	2.1864	3.4675	2.7883	3.7916	3.7619	2.7520	1.0922	3.0858	2.2371	1.7727	3.7471	3.1271	1.7602	2.5360		3.7544	4.3102
H17	2.5503	2.1557	1.0915	3.8904	4.3891	1.7755	3.4526	2.7338	4.5636	4.2045	2.5377	3.7463	3.7411	3.0563	4.3102	3.7544		1.7673
H18	2.5503	2.1557	1.0915	3.8904	4.3891	1.7755	2.7338	3.4526	4.2045	4.5636	3.7463	2.5377	3.0563	3.7411	3.7544	4.3102	1.7673

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	103.413	O1	C2	C7	111.063
O1	C2	C8	111.063	O1	C4	H5	106.305
O1	C4	H9	112.740	O1	C4	H10	112.740
C2	O1	C4	117.549	C2	C3	H6	111.023
C2	C3	H17	109.994	C2	C3	H18	109.994
C2	C7	H12	110.154	C2	C7	H13	110.303
C2	C7	H15	112.018	C2	C8	H11	110.154
C2	C8	H14	110.303	C2	C8	H16	112.018
C3	C2	C7	110.137	C3	C2	C8	110.137
H5	C4	H9	108.125	H5	C4	H10	108.125
H6	C3	H17	108.826	H6	C3	H18	108.826
C7	C2	C8	110.801	H9	C4	H10	108.596
H11	C8	H14	108.369	H11	C8	H16	108.500
H12	C7	H13	108.369	H12	C7	H15	108.500
H13	C7	H15	107.382	H14	C8	H16	107.382
H17	C3	H18	108.113

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.366
2	C	-0.077
3	C	-0.276
4	C	-0.127
5	H	0.125
6	H	0.113
7	C	-0.294
8	C	-0.294
9	H	0.099
10	H	0.099
11	H	0.132
12	H	0.132
13	H	0.122
14	H	0.122
15	H	0.119
16	H	0.119
17	H	0.126
18	H	0.126

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

	x	y	z	Total
	1.144	0.458	0.000	1.232
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.251	-1.899	0.000
y	-1.899	-38.055	0.000
z	0.000	0.000	-39.855

Traceless
	x	y	z
x	-1.296	-1.899	0.000
y	-1.899	1.998	0.000
z	0.000	0.000	-0.702

Polar
3z²-r²	-1.404
x²-y²	-2.196
xy	-1.899
xz	0.000
yz	0.000

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

	x	y	z
x	8.996	-0.511	0.000
y	-0.511	9.786	0.000
z	0.000	0.000	8.945

<r²> (average value of r²) Å²

<r²>	178.823
(<r²>)^1/2	13.372

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

using model chemistry: mPW1PW91/6-311G**

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: mPW1PW91/6-311G**

States and conformations

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