CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-272.609481
Energy at 298.15K	-272.622490
Nuclear repulsion energy	269.116435

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3072	3055	34.90
2	A	3062	3044	11.53
3	A	3057	3039	44.61
4	A	3046	3028	26.73
5	A	2980	2963	6.79
6	A	2974	2957	21.59
7	A	2904	2888	63.05
8	A	1444	1436	10.98
9	A	1432	1424	6.42
10	A	1421	1413	2.52
11	A	1406	1398	0.25
12	A	1392	1384	0.32
13	A	1346	1339	10.42
14	A	1325	1317	16.69
15	A	1237	1229	14.54
16	A	1165	1159	94.04
17	A	1149	1142	2.11
18	A	1088	1082	99.63
19	A	992	987	1.50
20	A	892	887	0.31
21	A	831	827	16.03
22	A	716	712	5.55
23	A	492	490	1.64
24	A	397	395	0.59
25	A	350	348	0.54
26	A	271	270	0.45
27	A	247	246	0.28
28	A	3067	3049	27.21
29	A	3061	3043	3.78
30	A	3052	3034	0.38
31	A	2971	2954	41.46
32	A	2957	2940	39.91
33	A	1422	1413	0.00
34	A	1405	1397	4.03
35	A	1400	1391	0.59
36	A	1384	1376	0.01
37	A	1319	1312	17.60
38	A	1207	1200	21.05
39	A	1115	1109	0.90
40	A	987	981	1.52
41	A	905	900	0.04
42	A	880	875	0.01
43	A	443	441	5.30
44	A	327	326	1.38
45	A	262	260	1.05
46	A	214	213	1.41
47	A	172	171	0.83
48	A	47	46	2.26

Unscaled Zero Point Vibrational Energy (zpe) 34642.9 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 34442.0 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/cc-pVDZ

A	B	C
0.14419	0.09016	0.08992

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.455	-1.040	0.000
C2	-0.140	0.377	0.000
C3	-1.524	1.036	0.000
C4	0.637	-1.942	0.000
H5	0.197	-2.958	0.000
H6	-1.438	2.141	0.000
C7	0.637	0.773	1.268
C8	0.637	0.773	-1.268
H9	1.286	-1.848	0.903
H10	1.286	-1.848	-0.903
H11	0.099	0.427	-2.173
H12	0.099	0.427	2.173
H13	0.746	1.875	1.327
H14	0.746	1.875	-1.327
H15	1.659	0.342	1.283
H16	1.659	0.342	-1.283
H17	-2.096	0.724	-0.896
H18	-2.096	0.724	0.896

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4513	2.3356	1.4165	2.0258	3.3296	2.4670	2.4670	2.1214	2.1214	2.6797	2.6797	3.4200	3.4200	2.8321	2.8321	2.5704	2.5704
C2	1.4513		1.5336	2.4453	3.3518	2.1908	1.5385	1.5385	2.7927	2.7927	2.1865	2.1865	2.1880	2.1880	2.2089	2.2089	2.1794	2.1794
C3	2.3356	1.5336		3.6800	4.3495	1.1079	2.5193	2.5193	4.1274	4.1274	2.7797	2.7797	2.7592	2.7592	3.5008	3.5008	1.1080	1.1080
C4	1.4165	2.4453	3.6800		1.1077	4.5803	2.9962	2.9962	1.1158	1.1158	3.2595	3.2595	4.0420	4.0420	2.8112	2.8112	3.9217	3.9217
H5	2.0258	3.3518	4.3495	1.1077		5.3549	3.9652	3.9652	1.7984	1.7984	4.0240	4.0240	5.0416	5.0416	3.8304	3.8304	4.4290	4.4290
H6	3.3296	2.1908	1.1079	4.5803	5.3549		2.7903	2.7903	4.9146	4.9146	3.1657	3.1657	2.5690	2.5690	3.8043	3.8043	1.8009	1.8009
C7	2.4670	1.5385	2.5193	2.9962	3.9652	2.7903		2.5350	2.7250	3.4645	3.4994	1.1086	1.1086	2.8204	1.1087	2.7807	3.4861	2.7585
C8	2.4670	1.5385	2.5193	2.9962	3.9652	2.7903	2.5350		3.4645	2.7250	1.1086	3.4994	2.8204	1.1086	2.7807	1.1087	2.7585	3.4861
H9	2.1214	2.7927	4.1274	1.1158	1.7984	4.9146	2.7250	3.4645		1.8056	4.0060	2.8638	3.7859	4.3731	2.2537	3.1163	4.6142	4.2491
H10	2.1214	2.7927	4.1274	1.1158	1.7984	4.9146	3.4645	2.7250	1.8056		2.8638	4.0060	4.3731	3.7859	3.1163	2.2537	4.2491	4.6142
H11	2.6797	2.1865	2.7797	3.2595	4.0240	3.1657	3.4994	1.1086	4.0060	2.8638		4.3458	3.8418	1.7971	3.7921	1.7978	2.5562	3.7847
H12	2.6797	2.1865	2.7797	3.2595	4.0240	3.1657	1.1086	3.4994	2.8638	4.0060	4.3458		1.7971	3.8418	1.7978	3.7921	3.7847	2.5562
H13	3.4200	2.1880	2.7592	4.0420	5.0416	2.5690	1.1086	2.8204	3.7859	4.3731	3.8418	1.7971		2.6531	1.7847	3.1609	3.7864	3.0954
H14	3.4200	2.1880	2.7592	4.0420	5.0416	2.5690	2.8204	1.1086	4.3731	3.7859	1.7971	3.8418	2.6531		3.1609	1.7847	3.0954	3.7864
H15	2.8321	2.2089	3.5008	2.8112	3.8304	3.8043	1.1087	2.7807	2.2537	3.1163	3.7921	1.7978	1.7847	3.1609		2.5652	4.3574	3.7933
H16	2.8321	2.2089	3.5008	2.8112	3.8304	3.8043	2.7807	1.1087	3.1163	2.2537	1.7978	3.7921	3.1609	1.7847	2.5652		3.7933	4.3574
H17	2.5704	2.1794	1.1080	3.9217	4.4290	1.8009	3.4861	2.7585	4.6142	4.2491	2.5562	3.7847	3.7864	3.0954	4.3574	3.7933		1.7924
H18	2.5704	2.1794	1.1080	3.9217	4.4290	1.8009	2.7585	3.4861	4.2491	4.6142	3.7847	2.5562	3.0954	3.7864	3.7933	4.3574	1.7924

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	102.937	O1	C2	C7	111.169
O1	C2	C8	111.169	O1	C4	H5	106.107
O1	C4	H9	113.271	O1	C4	H10	113.271
C2	O1	C4	117.004	C2	C3	H6	111.046
C2	C3	H17	110.145	C2	C3	H18	110.145
C2	C7	H12	110.323	C2	C7	H13	110.439
C2	C7	H15	112.094	C2	C8	H11	110.323
C2	C8	H14	110.439	C2	C8	H16	112.094
C3	C2	C7	110.180	C3	C2	C8	110.180
H5	C4	H9	107.959	H5	C4	H10	107.959
H6	C3	H17	108.733	H6	C3	H18	108.733
C7	C2	C8	110.941	H9	C4	H10	108.018
H11	C8	H14	108.293	H11	C8	H16	108.350
H12	C7	H13	108.293	H12	C7	H15	108.350
H13	C7	H15	107.209	H14	C8	H16	107.209
H17	C3	H18	107.965

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.279
2	C	-0.167
3	C	0.026
4	C	0.078
5	H	0.037
6	H	0.022
7	C	0.018
8	C	0.018
9	H	0.015
10	H	0.015
11	H	0.030
12	H	0.030
13	H	0.026
14	H	0.026
15	H	0.025
16	H	0.025
17	H	0.028
18	H	0.028

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

	x	y	z	Total
	0.954	0.441	0.000	1.051
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.353	-1.583	0.000
y	-1.583	-38.382	0.000
z	0.000	0.000	-40.079

Traceless
	x	y	z
x	-1.122	-1.583	0.000
y	-1.583	1.834	0.000
z	0.000	0.000	-0.712

Polar
3z²-r²	-1.423
x²-y²	-1.971
xy	-1.583
xz	0.000
yz	0.000

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

	x	y	z
x	9.224	-0.607	0.000
y	-0.607	10.135	0.000
z	0.000	0.000	9.127

<r²> (average value of r²) Å²

<r²>	181.945
(<r²>)^1/2	13.489

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

using model chemistry: PBEPBE/cc-pVDZ

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/cc-pVDZ

States and conformations

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