CCCBDB calculation results Page

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

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-272.711231
Energy at 298.15K	-272.724290
HF Energy	-272.711231
Nuclear repulsion energy	270.034559

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3058	3021	40.55
2	A'	3049	3012	12.51
3	A'	3046	3009	38.61
4	A'	3041	3004	30.62
5	A'	2979	2943	5.62
6	A'	2972	2937	24.04
7	A'	2916	2880	58.68
8	A'	1468	1451	11.72
9	A'	1458	1441	6.29
10	A'	1446	1429	4.06
11	A'	1435	1417	0.66
12	A'	1410	1393	0.15
13	A'	1366	1349	12.41
14	A'	1341	1325	18.55
15	A'	1242	1227	14.26
16	A'	1174	1160	75.04
17	A'	1157	1143	2.12
18	A'	1074	1061	101.51
19	A'	1005	993	3.15
20	A'	896	885	0.13
21	A'	826	816	18.19
22	A'	711	702	5.57
23	A'	491	485	1.42
24	A'	399	394	0.78
25	A'	350	346	0.65
26	A'	274	271	0.59
27	A'	246	243	0.21
28	A"	3054	3017	31.56
29	A"	3048	3011	3.13
30	A"	3041	3004	0.14
31	A"	2971	2935	52.60
32	A"	2962	2926	21.59
33	A"	1451	1433	0.02
34	A"	1436	1419	6.21
35	A"	1429	1412	0.63
36	A"	1415	1398	0.04
37	A"	1336	1320	20.28
38	A"	1211	1196	18.74
39	A"	1128	1114	0.95
40	A"	998	985	1.83
41	A"	918	907	0.04
42	A"	883	872	0.03
43	A"	444	439	5.07
44	A"	330	326	1.23
45	A"	267	264	1.09
46	A"	222	219	1.23
47	A"	175	173	0.98
48	A"	53	53	2.69

Unscaled Zero Point Vibrational Energy (zpe) 34800.8 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 34379.7 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/Def2TZVPP

A	B	C
0.14544	0.09047	0.09029

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.451	-1.040	0.000
C2	-0.140	0.376	0.000
C3	-1.519	1.043	0.000
C4	0.636	-1.953	0.000
H5	0.193	-2.957	0.000
H6	-1.426	2.137	0.000
C7	0.636	0.774	1.265
C8	0.636	0.774	-1.265
H9	1.273	-1.857	0.896
H10	1.273	-1.857	-0.896
H11	0.102	0.431	-2.162
H12	0.102	0.431	2.162
H13	0.738	1.866	1.321
H14	0.738	1.866	-1.321
H15	1.649	0.349	1.278
H16	1.649	0.349	-1.278
H17	-2.086	0.739	-0.889
H18	-2.086	0.739	0.889

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4500	2.3412	1.4192	2.0218	3.3237	2.4638	2.4638	2.1074	2.1074	2.6728	2.6728	3.4062	3.4062	2.8234	2.8234	2.5749	2.5749
C2	1.4500		1.5317	2.4550	3.3495	2.1804	1.5364	1.5364	2.7905	2.7905	2.1763	2.1763	2.1759	2.1759	2.1988	2.1988	2.1703	2.1703
C3	2.3412	1.5317		3.6906	4.3509	1.0982	2.5133	2.5133	4.1241	4.1241	2.7709	2.7709	2.7416	2.7416	3.4858	3.4858	1.0981	1.0981
C4	1.4192	2.4550	3.6906		1.0973	4.5805	3.0056	3.0056	1.1037	1.1037	3.2621	3.2621	4.0419	4.0419	2.8210	2.8210	3.9301	3.9301
H5	2.0218	3.3495	4.3509	1.0973		5.3451	3.9638	3.9638	1.7831	1.7831	4.0197	4.0197	5.0298	5.0298	3.8317	3.8317	4.4318	4.4318
H6	3.3237	2.1804	1.0982	4.5805	5.3451		2.7768	2.7768	4.9030	4.9030	3.1498	3.1498	2.5496	2.5496	3.7795	3.7795	1.7846	1.7846
C7	2.4638	1.5364	2.5133	3.0056	3.9638	2.7768		2.5300	2.7314	3.4635	3.4853	1.0988	1.0985	2.8087	1.0985	2.7698	3.4719	2.7483
C8	2.4638	1.5364	2.5133	3.0056	3.9638	2.7768	2.5300		3.4635	2.7314	1.0988	3.4853	2.8087	1.0985	2.7698	1.0985	2.7483	3.4719
H9	2.1074	2.7905	4.1241	1.1037	1.7831	4.9030	2.7314	3.4635		1.7927	3.9947	2.8646	3.7848	4.3657	2.2701	3.1200	4.6053	4.2450
H10	2.1074	2.7905	4.1241	1.1037	1.7831	4.9030	3.4635	2.7314	1.7927		2.8646	3.9947	4.3657	3.7848	3.1200	2.2701	4.2450	4.6053
H11	2.6728	2.1763	2.7709	3.2621	4.0197	3.1498	3.4853	1.0988	3.9947	2.8646		4.3242	3.8201	1.7811	3.7725	1.7838	2.5502	3.7678
H12	2.6728	2.1763	2.7709	3.2621	4.0197	3.1498	1.0988	3.4853	2.8646	3.9947	4.3242		1.7811	3.8201	1.7838	3.7725	3.7678	2.5502
H13	3.4062	2.1759	2.7416	4.0419	5.0298	2.5496	1.0985	2.8087	3.7848	4.3657	3.8201	1.7811		2.6411	1.7697	3.1433	3.7595	3.0717
H14	3.4062	2.1759	2.7416	4.0419	5.0298	2.5496	2.8087	1.0985	4.3657	3.7848	1.7811	3.8201	2.6411		3.1433	1.7697	3.0717	3.7595
H15	2.8234	2.1988	3.4858	2.8210	3.8317	3.7795	1.0985	2.7698	2.2701	3.1200	3.7725	1.7838	1.7697	3.1433		2.5554	4.3361	3.7757
H16	2.8234	2.1988	3.4858	2.8210	3.8317	3.7795	2.7698	1.0985	3.1200	2.2701	1.7838	3.7725	3.1433	1.7697	2.5554		3.7757	4.3361
H17	2.5749	2.1703	1.0981	3.9301	4.4318	1.7846	3.4719	2.7483	4.6053	4.2450	2.5502	3.7678	3.7595	3.0717	4.3361	3.7757		1.7790
H18	2.5749	2.1703	1.0981	3.9301	4.4318	1.7846	2.7483	3.4719	4.2450	4.6053	3.7678	2.5502	3.0717	3.7595	3.7757	4.3361	1.7790

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	103.447	O1	C2	C7	111.151
O1	C2	C8	111.151	O1	C4	H5	106.210
O1	C4	H9	112.698	O1	C4	H10	112.698
C2	O1	C4	117.660	C2	C3	H6	110.939
C2	C3	H17	110.136	C2	C3	H18	110.136
C2	C7	H12	110.251	C2	C7	H13	110.234
C2	C7	H15	112.055	C2	C8	H11	110.251
C2	C8	H14	110.234	C2	C8	H16	112.055
C3	C2	C7	110.007	C3	C2	C8	110.007
H5	C4	H9	108.214	H5	C4	H10	108.214
H6	C3	H17	108.687	H6	C3	H18	108.687
C7	C2	C8	110.844	H9	C4	H10	108.606
H11	C8	H14	108.312	H11	C8	H16	108.549
H12	C7	H13	108.312	H12	C7	H15	108.549
H13	C7	H15	107.318	H14	C8	H16	107.318
H17	C3	H18	108.190

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	O	-0.272
2	C	0.296
3	C	-0.240
4	C	-0.153
5	H	0.109
6	H	0.066
7	C	-0.287
8	C	-0.287
9	H	0.075
10	H	0.075
11	H	0.085
12	H	0.085
13	H	0.072
14	H	0.072
15	H	0.073
16	H	0.073
17	H	0.079
18	H	0.079

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

	x	y	z	Total
	1.023	0.527	0.000	1.150
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.980	-1.702	0.000
y	-1.702	-38.917	0.000
z	0.000	0.000	-40.489

Traceless
	x	y	z
x	-1.277	-1.702	0.000
y	-1.702	1.817	0.000
z	0.000	0.000	-0.541

Polar
3z²-r²	-1.081
x²-y²	-2.063
xy	-1.702
xz	0.000
yz	0.000

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

	x	y	z
x	10.186	-0.595	0.000
y	-0.595	11.054	0.000
z	0.000	0.000	10.136

<r²> (average value of r²) Å²

<r²>	181.332
(<r²>)^1/2	13.466

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

using model chemistry: PBEPBE/Def2TZVPP

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/Def2TZVPP

States and conformations

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