CCCBDB calculation results Page

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

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-271.352223
Energy at 298.15K
HF Energy	-271.352223
Nuclear repulsion energy	269.381600

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	2990	24.77
2	A'	3145	2979	10.25
3	A'	3114	2950	24.84
4	A'	3101	2937	17.01
5	A'	3079	2916	7.31
6	A'	3048	2887	13.03
7	A'	3012	2853	24.50
8	A'	1587	1504	18.63
9	A'	1583	1500	8.57
10	A'	1562	1480	2.54
11	A'	1552	1470	3.69
12	A'	1507	1427	0.23
13	A'	1469	1392	10.87
14	A'	1445	1368	22.99
15	A'	1310	1241	17.99
16	A'	1285	1217	95.39
17	A'	1199	1136	7.45
18	A'	1122	1063	56.34
19	A'	1077	1020	4.63
20	A'	952	902	0.07
21	A'	880	834	8.36
22	A'	731	693	3.66
23	A'	504	477	2.66
24	A'	406	384	0.76
25	A'	371	352	1.33
26	A'	290	275	1.36
27	A'	243	230	0.44
28	A"	3161	2995	13.12
29	A"	3143	2977	1.12
30	A"	3110	2946	3.05
31	A"	3065	2904	50.85
32	A"	3043	2882	1.74
33	A"	1571	1488	0.30
34	A"	1554	1472	9.86
35	A"	1542	1461	0.01
36	A"	1532	1451	0.07
37	A"	1443	1367	25.53
38	A"	1295	1226	29.55
39	A"	1168	1106	0.50
40	A"	1074	1017	1.97
41	A"	995	942	0.00
42	A"	946	896	0.08
43	A"	446	422	6.01
44	A"	349	331	2.13
45	A"	294	278	1.52
46	A"	243	230	1.93
47	A"	135	128	5.11
48	A"	97i	92i	1.39

Unscaled Zero Point Vibrational Energy (zpe) 36371.3 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 34450.9 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 M06-2X/3-21G*

A	B	C
0.14493	0.09015	0.08963

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.482	-1.041	0.000
C2	-0.139	0.383	0.000
C3	-1.515	1.059	0.000
C4	0.644	-1.952	0.000
H5	0.212	-2.954	0.000
H6	-1.409	2.147	0.000
C7	0.644	0.766	1.265
C8	0.644	0.766	-1.265
H9	1.273	-1.839	0.891
H10	1.273	-1.839	-0.891
H11	0.113	0.392	-2.146
H12	0.113	0.392	2.146
H13	0.725	1.856	1.331
H14	0.725	1.856	-1.331
H15	1.656	0.349	1.254
H16	1.656	0.349	-1.254
H17	-2.071	0.743	-0.887
H18	-2.071	0.743	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		1.4644	2.3398	1.4481	2.0354	3.3201	2.4766	2.4766	2.1243	2.1243	2.6481	2.6481	3.4089	3.4089	2.8417	2.8417	2.5483	2.5483
C2	1.4644		1.5329	2.4622	3.3555	2.1738	1.5363	1.5363	2.7799	2.7799	2.1608	2.1608	2.1655	2.1655	2.1901	2.1901	2.1559	2.1559
C3	2.3398	1.5329		3.7043	4.3687	1.0937	2.5193	2.5193	4.1191	4.1191	2.7753	2.7753	2.7255	2.7255	3.4832	3.4832	1.0935	1.0935
C4	1.4481	2.4622	3.7043		1.0917	4.5841	2.9977	2.9977	1.0968	1.0968	3.2214	3.2214	4.0341	4.0341	2.8087	2.8087	3.9264	3.9264
H5	2.0354	3.3555	4.3687	1.0917		5.3528	3.9532	3.9532	1.7784	1.7784	3.9763	3.9763	5.0171	5.0171	3.8167	3.8167	4.4349	4.4349
H6	3.3201	2.1738	1.0937	4.5841	5.3528		2.7789	2.7789	4.8869	4.8869	3.1631	3.1631	2.5327	2.5327	3.7686	3.7686	1.7878	1.7878
C7	2.4766	1.5363	2.5193	2.9977	3.9532	2.7789		2.5299	2.7065	3.4402	3.4721	1.0944	1.0945	2.8169	1.0948	2.7466	3.4644	2.7408
C8	2.4766	1.5363	2.5193	2.9977	3.9532	2.7789	2.5299		3.4402	2.7065	1.0944	3.4721	2.8169	1.0945	2.7466	1.0948	2.7408	3.4644
H9	2.1243	2.7799	4.1191	1.0968	1.7784	4.8869	2.7065	3.4402		1.7827	3.9431	2.8102	3.7614	4.3468	2.2509	3.0884	4.5841	4.2249
H10	2.1243	2.7799	4.1191	1.0968	1.7784	4.8869	3.4402	2.7065	1.7827		2.8102	3.9431	4.3468	3.7614	3.0884	2.2509	4.2249	4.5841
H11	2.6481	2.1608	2.7753	3.2214	3.9763	3.1631	3.4721	1.0944	3.9431	2.8102		4.2920	3.8223	1.7834	3.7338	1.7822	2.5452	3.7545
H12	2.6481	2.1608	2.7753	3.2214	3.9763	3.1631	1.0944	3.4721	2.8102	3.9431	4.2920		1.7834	3.8223	1.7822	3.7338	3.7545	2.5452
H13	3.4089	2.1655	2.7255	4.0341	5.0171	2.5327	1.0945	2.8169	3.7614	4.3468	3.8223	1.7834		2.6630	1.7728	3.1340	3.7389	3.0418
H14	3.4089	2.1655	2.7255	4.0341	5.0171	2.5327	2.8169	1.0945	4.3468	3.7614	1.7834	3.8223	2.6630		3.1340	1.7728	3.0418	3.7389
H15	2.8417	2.1901	3.4832	2.8087	3.8167	3.7686	1.0948	2.7466	2.2509	3.0884	3.7338	1.7822	1.7728	3.1340		2.5082	4.3162	3.7653
H16	2.8417	2.1901	3.4832	2.8087	3.8167	3.7686	2.7466	1.0948	3.0884	2.2509	1.7822	3.7338	3.1340	1.7728	2.5082		3.7653	4.3162
H17	2.5483	2.1559	1.0935	3.9264	4.4349	1.7878	3.4644	2.7408	4.5841	4.2249	2.5452	3.7545	3.7389	3.0418	4.3162	3.7653		1.7750
H18	2.5483	2.1559	1.0935	3.9264	4.4349	1.7878	2.7408	3.4644	4.2249	4.5841	3.7545	2.5452	3.0418	3.7389	3.7653	4.3162	1.7750

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	102.617	O1	C2	C7	111.219
O1	C2	C8	111.219	O1	C4	H5	105.671
O1	C4	H9	112.445	O1	C4	H10	112.445
C2	O1	C4	115.429	C2	C3	H6	110.599
C2	C3	H17	109.197	C2	C3	H18	109.197
C2	C7	H12	109.297	C2	C7	H13	109.657
C2	C7	H15	111.587	C2	C8	H11	109.297
C2	C8	H14	109.657	C2	C8	H16	111.587
C3	C2	C7	110.337	C3	C2	C8	110.337
H5	C4	H9	108.707	H5	C4	H10	108.707
H6	C3	H17	109.653	H6	C3	H18	109.653
C7	C2	C8	110.843	H9	C4	H10	108.715
H11	C8	H14	109.127	H11	C8	H16	108.994
H12	C7	H13	109.127	H12	C7	H15	108.994
H13	C7	H15	108.138	H14	C8	H16	108.138
H17	C3	H18	108.505

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	O	-0.513
2	C	0.093
3	C	-0.511
4	C	-0.321
5	H	0.213
6	H	0.180
7	C	-0.545
8	C	-0.545
9	H	0.180
10	H	0.180
11	H	0.207
12	H	0.207
13	H	0.193
14	H	0.193
15	H	0.189
16	H	0.189
17	H	0.206
18	H	0.206

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

	x	y	z	Total
	1.377	0.443	0.000	1.447
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.146	-2.409	0.000
y	-2.409	-37.798	0.000
z	0.000	0.000	-39.810

Traceless
	x	y	z
x	-1.342	-2.409	0.000
y	-2.409	2.180	0.000
z	0.000	0.000	-0.838

Polar
3z²-r²	-1.676
x²-y²	-2.348
xy	-2.409
xz	0.000
yz	0.000

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

	x	y	z
x	7.541	-0.458	0.000
y	-0.458	8.651	0.000
z	0.000	0.000	7.441

<r²> (average value of r²) Å²

<r²>	181.216
(<r²>)^1/2	13.462

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

using model chemistry: M06-2X/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: M06-2X/3-21G*

States and conformations

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