CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-272.599395
Energy at 298.15K	-272.612471
Nuclear repulsion energy	269.398552

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3077	3026	45.00
2	A	3068	3018	15.57
3	A	3064	3013	37.58
4	A	3059	3008	39.11
5	A	2995	2945	5.54
6	A	2988	2939	23.23
7	A	2927	2879	59.53
8	A	1504	1479	12.51
9	A	1493	1468	7.46
10	A	1481	1457	2.71
11	A	1467	1443	0.46
12	A	1446	1422	0.40
13	A	1394	1371	10.02
14	A	1369	1347	14.82
15	A	1259	1238	14.52
16	A	1198	1178	92.88
17	A	1176	1156	2.88
18	A	1096	1078	96.86
19	A	1019	1002	2.34
20	A	904	889	0.30
21	A	838	824	16.35
22	A	717	705	4.91
23	A	496	488	1.54
24	A	397	391	0.65
25	A	357	351	0.80
26	A	278	274	0.52
27	A	246	242	0.25
28	A	3075	3024	30.43
29	A	3068	3017	5.49
30	A	3058	3008	0.00
31	A	2986	2937	49.06
32	A	2974	2925	36.07
33	A	1486	1462	0.07
34	A	1470	1445	4.67
35	A	1462	1438	0.22
36	A	1449	1425	0.02
37	A	1366	1344	16.27
38	A	1230	1210	22.36
39	A	1147	1128	0.57
40	A	1013	997	1.78
41	A	933	918	0.02
42	A	891	876	0.00
43	A	443	436	5.22
44	A	330	325	1.39
45	A	273	269	1.35
46	A	227	224	1.32
47	A	175	172	0.93
48	A	53	52	2.58

Unscaled Zero Point Vibrational Energy (zpe) 35209.0 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 34628.1 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 PBEPBEultrafine/6-31G*

A	B	C
0.14429	0.09026	0.09007

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.456	-1.039	0.000
C2	-0.140	0.375	0.000
C3	-1.524	1.039	0.000
C4	0.638	-1.940	0.000
H5	0.197	-2.950	0.000
H6	-1.434	2.138	0.000
C7	0.638	0.770	1.269
C8	0.638	0.770	-1.269
H9	1.281	-1.844	0.899
H10	1.281	-1.844	-0.899
H11	0.099	0.430	-2.169
H12	0.099	0.430	2.169
H13	0.750	1.867	1.326
H14	0.750	1.867	-1.326
H15	1.653	0.336	1.285
H16	1.653	0.336	-1.285
H17	-2.093	0.731	-0.893
H18	-2.093	0.731	0.893

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4496	2.3366	1.4175	2.0197	3.3246	2.4661	2.4661	2.1150	2.1150	2.6776	2.6776	3.4141	3.4141	2.8265	2.8265	2.5711	2.5711
C2	1.4496		1.5348	2.4430	3.3428	2.1867	1.5398	1.5398	2.7844	2.7844	2.1826	2.1826	2.1846	2.1846	2.2060	2.2060	2.1767	2.1767
C3	2.3366	1.5348		3.6812	4.3449	1.1029	2.5211	2.5211	4.1215	4.1215	2.7762	2.7762	2.7589	2.7589	3.4979	3.4979	1.1028	1.1028
C4	1.4175	2.4430	3.6812		1.1021	4.5747	2.9928	2.9928	1.1094	1.1094	3.2577	3.2577	4.0326	4.0326	2.8039	2.8039	3.9233	3.9233
H5	2.0197	3.3428	4.3449	1.1021		5.3436	3.9556	3.9556	1.7908	1.7908	4.0173	4.0173	5.0265	5.0265	3.8169	3.8169	4.4267	4.4267
H6	3.3246	2.1867	1.1029	4.5747	5.3436		2.7882	2.7882	4.9026	4.9026	3.1576	3.1576	2.5689	2.5689	3.7981	3.7981	1.7922	1.7922
C7	2.4661	1.5398	2.5211	2.9928	3.9556	2.7882		2.5374	2.7173	3.4563	3.4962	1.1033	1.1035	2.8188	1.1035	2.7821	3.4833	2.7571
C8	2.4661	1.5398	2.5211	2.9928	3.9556	2.7882	2.5374		3.4563	2.7173	1.1033	3.4962	2.8188	1.1035	2.7821	1.1035	2.7571	3.4833
H9	2.1150	2.7844	4.1215	1.1094	1.7908	4.9026	2.7173	3.4563		1.7982	3.9975	2.8601	3.7725	4.3589	2.2447	3.1082	4.6070	4.2442
H10	2.1150	2.7844	4.1215	1.1094	1.7908	4.9026	3.4563	2.7173	1.7982		2.8601	3.9975	4.3589	3.7725	3.1082	2.2447	4.2442	4.6070
H11	2.6776	2.1826	2.7762	3.2577	4.0173	3.1576	3.4962	1.1033	3.9975	2.8601		4.3376	3.8341	1.7886	3.7887	1.7900	2.5537	3.7772
H12	2.6776	2.1826	2.7762	3.2577	4.0173	3.1576	1.1033	3.4962	2.8601	3.9975	4.3376		1.7886	3.8341	1.7900	3.7887	3.7772	2.5537
H13	3.4141	2.1846	2.7589	4.0326	5.0265	2.5689	1.1035	2.8188	3.7725	4.3589	3.8341	1.7886		2.6514	1.7775	3.1584	3.7806	3.0915
H14	3.4141	2.1846	2.7589	4.0326	5.0265	2.5689	2.8188	1.1035	4.3589	3.7725	1.7886	3.8341	2.6514		3.1584	1.7775	3.0915	3.7806
H15	2.8265	2.2060	3.4979	2.8039	3.8169	3.7981	1.1035	2.7821	2.2447	3.1082	3.7887	1.7900	1.7775	3.1584		2.5706	4.3507	3.7866
H16	2.8265	2.2060	3.4979	2.8039	3.8169	3.7981	2.7821	1.1035	3.1082	2.2447	1.7900	3.7887	3.1584	1.7775	2.5706		3.7866	4.3507
H17	2.5711	2.1767	1.1028	3.9233	4.4267	1.7922	3.4833	2.7571	4.6070	4.2442	2.5537	3.7772	3.7806	3.0915	4.3507	3.7866		1.7858
H18	2.5711	2.1767	1.1028	3.9233	4.4267	1.7922	2.7571	3.4833	4.2442	4.6070	3.7772	2.5537	3.0915	3.7806	3.7866	4.3507	1.7858

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	103.023	O1	C2	C7	111.128
O1	C2	C8	111.128	O1	C4	H5	105.884
O1	C4	H9	113.083	O1	C4	H10	113.083
C2	O1	C4	116.867	C2	C3	H6	110.938
C2	C3	H17	110.154	C2	C3	H18	110.154
C2	C7	H12	110.238	C2	C7	H13	110.390
C2	C7	H15	112.084	C2	C8	H11	110.238
C2	C8	H14	110.390	C2	C8	H16	112.084
C3	C2	C7	110.169	C3	C2	C8	110.169
H5	C4	H9	108.143	H5	C4	H10	108.143
H6	C3	H17	108.695	H6	C3	H18	108.695
C7	C2	C8	110.962	H9	C4	H10	108.275
H11	C8	H14	108.292	H11	C8	H16	108.410
H12	C7	H13	108.292	H12	C7	H15	108.410
H13	C7	H15	107.299	H14	C8	H16	107.299
H17	C3	H18	108.136

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.431
2	C	0.285
3	C	-0.481
4	C	-0.256
5	H	0.167
6	H	0.149
7	C	-0.496
8	C	-0.496
9	H	0.140
10	H	0.140
11	H	0.165
12	H	0.165
13	H	0.156
14	H	0.156
15	H	0.155
16	H	0.155
17	H	0.164
18	H	0.164

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

	x	y	z	Total
	1.014	0.467	0.000	1.116
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.859	-1.775	0.000
y	-1.775	-37.900	0.000
z	0.000	0.000	-39.577

Traceless
	x	y	z
x	-1.120	-1.775	0.000
y	-1.775	1.818	0.000
z	0.000	0.000	-0.698

Polar
3z²-r²	-1.396
x²-y²	-1.958
xy	-1.775
xz	0.000
yz	0.000

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

	x	y	z
x	8.530	-0.508	0.000
y	-0.508	9.538	0.000
z	0.000	0.000	8.446

<r²> (average value of r²) Å²

<r²>	181.350
(<r²>)^1/2	13.467

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

using model chemistry: PBEPBEultrafine/6-31G*

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: PBEPBEultrafine/6-31G*

States and conformations

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