CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/3-21G

	hartrees
Energy at 0K	-271.424630
Energy at 298.15K	-271.438010
Nuclear repulsion energy	269.601909

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 mPW1PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3025	37.30
2	A	3159	3016	5.96
3	A	3153	3010	32.38
4	A	3149	3006	35.05
5	A	3084	2944	4.77
6	A	3077	2937	18.32
7	A	3036	2898	38.44
8	A	1590	1518	22.39
9	A	1584	1512	6.36
10	A	1563	1492	5.56
11	A	1552	1481	1.21
12	A	1509	1441	0.14
13	A	1464	1398	12.61
14	A	1438	1373	24.41
15	A	1312	1252	18.05
16	A	1270	1212	93.68
17	A	1201	1147	8.92
18	A	1101	1051	56.20
19	A	1072	1023	16.11
20	A	948	905	0.08
21	A	866	827	7.77
22	A	725	692	4.12
23	A	502	480	2.40
24	A	396	378	1.21
25	A	364	348	0.97
26	A	286	273	0.90
27	A	253	242	0.75
28	A	3168	3024	22.97
29	A	3159	3015	4.43
30	A	3147	3004	0.11
31	A	3088	2948	67.47
32	A	3073	2933	2.90
33	A	1573	1501	1.48
34	A	1556	1485	8.95
35	A	1548	1478	0.00
36	A	1532	1462	0.00
37	A	1439	1374	26.69
38	A	1292	1233	31.62
39	A	1168	1115	0.05
40	A	1072	1023	1.79
41	A	995	950	0.01
42	A	941	898	0.02
43	A	439	419	5.66
44	A	339	324	2.84
45	A	284	271	1.69
46	A	232	222	0.86
47	A	196	187	1.64
48	A	77	74	4.64

Unscaled Zero Point Vibrational Energy (zpe) 36568.0 cm^-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 34907.8 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 mPW1PW91/3-21G

A	B	C
0.14526	0.09030	0.08972

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

Geometric Data calculated at mPW1PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.801	-0.819	0.000
C2	0.000	0.408	0.000
C3	-1.072	1.499	0.000
C4	-0.050	-2.054	0.000
H5	-0.798	-2.850	0.000
H6	-0.615	2.492	0.000
C7	0.863	0.510	1.262
C8	0.863	0.510	-1.262
H9	0.581	-2.169	0.891
H10	0.581	-2.169	-0.891
H11	0.235	0.359	-2.146
H12	0.235	0.359	2.146
H13	1.323	1.501	1.318
H14	1.323	1.501	-1.318
H15	1.663	-0.237	1.264
H16	1.663	-0.237	-1.264
H17	-1.701	1.385	-0.887
H18	-1.701	1.385	0.887

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4658	2.3340	1.4456	2.0302	3.3169	2.4758	2.4758	2.1274	2.1274	2.6582	2.6582	3.4111	3.4111	2.8299	2.8299	2.5409	2.5409
C2	1.4658		1.5296	2.4629	3.3540	2.1730	1.5323	1.5323	2.7879	2.7879	2.1590	2.1590	2.1641	2.1641	2.1863	2.1863	2.1531	2.1531
C3	2.3340	1.5296		3.6974	4.3570	1.0937	2.5130	2.5130	4.1207	4.1207	2.7592	2.7592	2.7342	2.7342	3.4775	3.4775	1.0934	1.0934
C4	1.4456	2.4629	3.6974		1.0921	4.5816	3.0003	3.0003	1.0974	1.0974	3.2416	3.2416	4.0329	4.0329	2.7988	2.7988	3.9170	3.9170
H5	2.0302	3.3540	4.3570	1.0921		5.3450	3.9547	3.9547	1.7774	1.7774	3.9957	3.9957	5.0167	5.0167	3.8052	3.8052	4.4196	4.4196
H6	3.3169	2.1730	1.0937	4.5816	5.3450		2.7759	2.7759	4.8940	4.8940	3.1429	3.1429	2.5448	2.5448	3.7731	3.7731	1.7871	1.7871
C7	2.4758	1.5323	2.5130	3.0003	3.9547	2.7759		2.5244	2.7194	3.4484	3.4684	1.0942	1.0943	2.8022	1.0947	2.7535	3.4582	2.7352
C8	2.4758	1.5323	2.5130	3.0003	3.9547	2.7759	2.5244		3.4484	2.7194	1.0942	3.4684	2.8022	1.0943	2.7535	1.0947	2.7352	3.4582
H9	2.1274	2.7879	4.1207	1.0974	1.7774	4.8940	2.7194	3.4484		1.7811	3.9659	2.8434	3.7688	4.3473	2.2453	3.0895	4.5826	4.2238
H10	2.1274	2.7879	4.1207	1.0974	1.7774	4.8940	3.4484	2.7194	1.7811		2.8434	3.9659	4.3473	3.7688	3.0895	2.2453	4.2238	4.5826
H11	2.6582	2.1590	2.7592	3.2416	3.9957	3.1429	3.4684	1.0942	3.9659	2.8434		4.2912	3.8061	1.7815	3.7445	1.7804	2.5274	3.7417
H12	2.6582	2.1590	2.7592	3.2416	3.9957	3.1429	1.0942	3.4684	2.8434	3.9659	4.2912		1.7815	3.8061	1.7804	3.7445	3.7417	2.5274
H13	3.4111	2.1641	2.7342	4.0329	5.0167	2.5448	1.0943	2.8022	3.7688	4.3473	3.8061	1.7815		2.6361	1.7721	3.1315	3.7449	3.0575
H14	3.4111	2.1641	2.7342	4.0329	5.0167	2.5448	2.8022	1.0943	4.3473	3.7688	1.7815	3.8061	2.6361		3.1315	1.7721	3.0575	3.7449
H15	2.8299	2.1863	3.4775	2.7988	3.8052	3.7731	1.0947	2.7535	2.2453	3.0895	3.7445	1.7804	1.7721	3.1315		2.5287	4.3101	3.7539
H16	2.8299	2.1863	3.4775	2.7988	3.8052	3.7731	2.7535	1.0947	3.0895	2.2453	1.7804	3.7445	3.1315	1.7721	2.5287		3.7539	4.3101
H17	2.5409	2.1531	1.0934	3.9170	4.4196	1.7871	3.4582	2.7352	4.5826	4.2238	2.5274	3.7417	3.7449	3.0575	4.3101	3.7539		1.7739
H18	2.5409	2.1531	1.0934	3.9170	4.4196	1.7871	2.7352	3.4582	4.2238	4.5826	3.7417	2.5274	3.0575	3.7449	3.7539	4.3101	1.7739

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	102.355	O1	C2	C7	111.316
O1	C2	C8	111.316	O1	C4	H5	105.412
O1	C4	H9	112.838	O1	C4	H10	112.838
C2	O1	C4	115.547	C2	C3	H6	110.764
C2	C3	H17	109.214	C2	C3	H18	109.214
C2	C7	H12	109.446	C2	C7	H13	109.833
C2	C7	H15	111.571	C2	C8	H11	109.446
C2	C8	H14	109.833	C2	C8	H16	111.571
C3	C2	C7	110.321	C3	C2	C8	110.321
H5	C4	H9	108.540	H5	C4	H10	108.540
H6	C3	H17	109.589	H6	C3	H18	109.589
C7	C2	C8	110.917	H9	C4	H10	108.486
H11	C8	H14	108.985	H11	C8	H16	108.855
H12	C7	H13	108.985	H12	C7	H15	108.855
H13	C7	H15	108.101	H14	C8	H16	108.101
H17	C3	H18	108.431

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.495
2	C	0.102
3	C	-0.575
4	C	-0.378
5	H	0.228
6	H	0.199
7	C	-0.605
8	C	-0.605
9	H	0.196
10	H	0.196
11	H	0.225
12	H	0.225
13	H	0.211
14	H	0.211
15	H	0.208
16	H	0.208
17	H	0.224
18	H	0.224

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

	x	y	z	Total
	1.400	-0.029	0.000	1.400
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.914	-1.066	0.000
y	-1.066	-36.230	0.000
z	0.000	0.000	-39.420

Traceless
	x	y	z
x	-3.090	-1.066	0.000
y	-1.066	3.937	0.000
z	0.000	0.000	-0.848

Polar
3z²-r²	-1.695
x²-y²	-4.685
xy	-1.066
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>	180.776
(<r²>)^1/2	13.445

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

using model chemistry: mPW1PW91/3-21G

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: mPW1PW91/3-21G

States and conformations

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