CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-272.660214
Energy at 298.15K	-272.673260
Nuclear repulsion energy	269.679819

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 PBEPBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3059	3027	56.23
2	A	3049	3018	32.07
3	A	3048	3016	8.20
4	A	3043	3012	66.48
5	A	2980	2949	6.25
6	A	2973	2942	27.65
7	A	2913	2883	63.15
8	A	1492	1477	15.41
9	A	1481	1465	8.77
10	A	1468	1453	3.81
11	A	1455	1440	0.86
12	A	1430	1415	0.15
13	A	1381	1367	13.55
14	A	1356	1342	21.08
15	A	1250	1237	12.78
16	A	1184	1172	77.98
17	A	1171	1159	2.67
18	A	1079	1068	104.70
19	A	1011	1001	3.67
20	A	902	893	0.18
21	A	829	820	18.21
22	A	714	706	5.72
23	A	493	488	1.60
24	A	401	397	0.61
25	A	354	350	0.62
26	A	280	277	0.52
27	A	246	243	0.36
28	A	3055	3023	39.11
29	A	3048	3016	4.71
30	A	3039	3007	0.15
31	A	2971	2940	61.26
32	A	2959	2928	34.03
33	A	1474	1458	0.03
34	A	1455	1440	8.55
35	A	1449	1434	0.17
36	A	1434	1419	0.02
37	A	1351	1337	22.92
38	A	1220	1208	20.56
39	A	1138	1127	0.84
40	A	1005	994	1.94
41	A	925	916	0.02
42	A	888	879	0.01
43	A	444	440	5.57
44	A	332	328	1.24
45	A	274	271	1.60
46	A	222	220	1.14
47	A	174	172	0.90
48	A	29	29	3.17

Unscaled Zero Point Vibrational Energy (zpe) 34962.9 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 34599.3 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 PBEPBE/6-311G*

A	B	C
0.14469	0.09039	0.09015

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.455	-1.039	0.000
C2	-0.140	0.377	0.000
C3	-1.521	1.038	0.000
C4	0.638	-1.941	0.000
H5	0.197	-2.948	0.000
H6	-1.437	2.135	0.000
C7	0.638	0.771	1.266
C8	0.638	0.771	-1.266
H9	1.276	-1.844	0.899
H10	1.276	-1.844	-0.899
H11	0.108	0.418	-2.164
H12	0.108	0.418	2.164
H13	0.739	1.865	1.334
H14	0.739	1.865	-1.334
H15	1.655	0.349	1.277
H16	1.655	0.349	-1.277
H17	-2.090	0.729	-0.890
H18	-2.090	0.729	0.890

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4509	2.3348	1.4173	2.0171	3.3228	2.4644	2.4644	2.1104	2.1104	2.6693	2.6693	3.4117	3.4117	2.8305	2.8305	2.5671	2.5671
C2	1.4509		1.5316	2.4454	3.3420	2.1849	1.5370	1.5370	2.7832	2.7832	2.1788	2.1788	2.1830	2.1830	2.2029	2.2029	2.1723	2.1723
C3	2.3348	1.5316		3.6796	4.3406	1.1005	2.5171	2.5171	4.1160	4.1160	2.7789	2.7789	2.7516	2.7516	3.4920	3.4920	1.1003	1.1003
C4	1.4173	2.4454	3.6796		1.0989	4.5742	2.9931	2.9931	1.1066	1.1066	3.2455	3.2455	4.0347	4.0347	2.8131	2.8131	3.9195	3.9195
H5	2.0171	3.3420	4.3406	1.0989		5.3393	3.9529	3.9529	1.7864	1.7864	4.0030	4.0030	5.0237	5.0237	3.8248	3.8248	4.4204	4.4204
H6	3.3228	2.1849	1.1005	4.5742	5.3393		2.7872	2.7872	4.8994	4.8994	3.1651	3.1651	2.5662	2.5662	3.7920	3.7920	1.7879	1.7879
C7	2.4644	1.5370	2.5171	2.9931	3.9529	2.7872		2.5321	2.7166	3.4540	3.4889	1.1009	1.1011	2.8228	1.1010	2.7713	3.4770	2.7538
C8	2.4644	1.5370	2.5171	2.9931	3.9529	2.7872	2.5321		3.4540	2.7166	1.1009	3.4889	2.8228	1.1011	2.7713	1.1010	2.7538	3.4770
H9	2.1104	2.7832	4.1160	1.1066	1.7864	4.8994	2.7166	3.4540		1.7971	3.9831	2.8436	3.7731	4.3624	2.2579	3.1126	4.5989	4.2370
H10	2.1104	2.7832	4.1160	1.1066	1.7864	4.8994	3.4540	2.7166	1.7971		2.8436	3.9831	4.3624	3.7731	3.1126	2.2579	4.2370	4.5989
H11	2.6693	2.1788	2.7789	3.2455	4.0030	3.1651	3.4889	1.1009	3.9831	2.8436		4.3286	3.8380	1.7834	3.7739	1.7849	2.5594	3.7754
H12	2.6693	2.1788	2.7789	3.2455	4.0030	3.1651	1.1009	3.4889	2.8436	3.9831	4.3286		1.7834	3.8380	1.7849	3.7739	3.7754	2.5594
H13	3.4117	2.1830	2.7516	4.0347	5.0237	2.5662	1.1011	2.8228	3.7731	4.3624	3.8380	1.7834		2.6682	1.7719	3.1552	3.7733	3.0806
H14	3.4117	2.1830	2.7516	4.0347	5.0237	2.5662	2.8228	1.1011	4.3624	3.7731	1.7834	3.8380	2.6682		3.1552	1.7719	3.0806	3.7733
H15	2.8305	2.2029	3.4920	2.8131	3.8248	3.7920	1.1010	2.7713	2.2579	3.1126	3.7739	1.7849	1.7719	3.1552		2.5543	4.3432	3.7840
H16	2.8305	2.2029	3.4920	2.8131	3.8248	3.7920	2.7713	1.1010	3.1126	2.2579	1.7849	3.7739	3.1552	1.7719	2.5543		3.7840	4.3432
H17	2.5671	2.1723	1.1003	3.9195	4.4204	1.7879	3.4770	2.7538	4.5989	4.2370	2.5594	3.7754	3.7733	3.0806	4.3432	3.7840		1.7795
H18	2.5671	2.1723	1.1003	3.9195	4.4204	1.7879	2.7538	3.4770	4.2370	4.5989	3.7754	2.5594	3.0806	3.7733	3.7840	4.3432	1.7795

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	103.010	O1	C2	C7	111.099
O1	C2	C8	111.099	O1	C4	H5	105.881
O1	C4	H9	112.894	O1	C4	H10	112.894
C2	O1	C4	116.978	C2	C3	H6	111.160
C2	C3	H17	110.176	C2	C3	H18	110.176
C2	C7	H12	110.278	C2	C7	H13	110.600
C2	C7	H15	112.187	C2	C8	H11	110.278
C2	C8	H14	110.600	C2	C8	H16	112.187
C3	C2	C7	110.229	C3	C2	C8	110.229
H5	C4	H9	108.186	H5	C4	H10	108.186
H6	C3	H17	108.659	H6	C3	H18	108.659
C7	C2	C8	110.919	H9	C4	H10	108.577
H11	C8	H14	108.173	H11	C8	H16	108.305
H12	C7	H13	108.173	H12	C7	H15	108.305
H13	C7	H15	107.153	H14	C8	H16	107.153
H17	C3	H18	107.930

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.303
2	C	0.077
3	C	-0.613
4	C	-0.459
5	H	0.219
6	H	0.206
7	C	-0.633
8	C	-0.633
9	H	0.195
10	H	0.195
11	H	0.224
12	H	0.224
13	H	0.216
14	H	0.216
15	H	0.214
16	H	0.214
17	H	0.220
18	H	0.220

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

	x	y	z	Total
	1.070	0.443	0.000	1.158
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.897	-1.773	0.000
y	-1.773	-38.645	0.000
z	0.000	0.000	-40.578

Traceless
	x	y	z
x	-1.286	-1.773	0.000
y	-1.773	2.093	0.000
z	0.000	0.000	-0.807

Polar
3z²-r²	-1.615
x²-y²	-2.252
xy	-1.773
xz	0.000
yz	0.000

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

	x	y	z
x	9.346	-0.563	0.000
y	-0.563	10.205	0.000
z	0.000	0.000	9.285

<r²> (average value of r²) Å²

<r²>	181.667
(<r²>)^1/2	13.478

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

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

States and conformations

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