CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-51.384087
Energy at 298.15K	-51.397239
Nuclear repulsion energy	153.110579

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 B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3103	3023	44.00
2	A	3091	3013	75.82
3	A	3084	3005	45.97
4	A	3075	2997	58.66
5	A	2999	2923	11.50
6	A	2990	2914	41.87
7	A	2960	2884	60.29
8	A	1538	1499	15.10
9	A	1524	1485	9.29
10	A	1515	1476	3.50
11	A	1508	1470	2.36
12	A	1472	1434	0.24
13	A	1436	1399	9.71
14	A	1413	1377	18.94
15	A	1291	1259	15.85
16	A	1223	1192	80.72
17	A	1185	1155	4.68
18	A	1064	1037	44.82
19	A	1037	1011	55.00
20	A	929	905	0.08
21	A	824	803	13.23
22	A	693	675	8.71
23	A	490	477	2.16
24	A	400	389	1.14
25	A	349	340	0.88
26	A	267	260	1.01
27	A	242	235	0.38
28	A	3098	3019	52.82
29	A	3084	3005	9.66
30	A	3069	2991	2.30
31	A	3036	2958	84.86
32	A	2986	2910	22.02
33	A	1522	1483	0.03
34	A	1508	1469	4.06
35	A	1504	1466	4.16
36	A	1490	1452	0.01
37	A	1412	1376	19.73
38	A	1266	1233	28.31
39	A	1143	1114	0.89
40	A	1040	1014	2.50
41	A	968	943	0.06
42	A	919	896	0.07
43	A	440	428	7.41
44	A	327	319	3.09
45	A	258	252	1.54
46	A	210	205	1.98
47	A	173	169	0.84
48	A	66	64	5.50

Unscaled Zero Point Vibrational Energy (zpe) 35609.6 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 34701.6 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 B3LYP/CEP-121G

A	B	C
0.14147	0.08695	0.08671

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.805	-0.827	0.000
C2	0.000	0.435	0.000
C3	-1.092	1.530	0.000
C4	-0.092	-2.101	0.000
H5	-0.872	-2.869	0.000
H6	-0.638	2.530	0.000
C7	0.869	0.520	1.283
C8	0.869	0.520	-1.283
H9	0.532	-2.228	0.898
H10	0.532	-2.228	-0.898
H11	0.242	0.381	-2.173
H12	0.242	0.381	2.173
H13	1.352	1.504	1.349
H14	1.352	1.504	-1.349
H15	1.662	-0.240	1.293
H16	1.662	-0.240	-1.293
H17	-1.726	1.428	-0.888
H18	-1.726	1.428	0.888

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4964	2.3742	1.4599	2.0431	3.3615	2.5025	2.5025	2.1351	2.1351	2.6979	2.6979	3.4506	3.4506	2.8462	2.8462	2.5922	2.5922
C2	1.4964		1.5464	2.5371	3.4166	2.1910	1.5522	1.5522	2.8601	2.8601	2.1872	2.1872	2.1892	2.1892	2.2108	2.2108	2.1804	2.1804
C3	2.3742	1.5464		3.7659	4.4044	1.0984	2.5518	2.5518	4.1915	4.1915	2.7966	2.7966	2.7917	2.7917	3.5191	3.5191	1.0963	1.0963
C4	1.4599	2.5371	3.7659		1.0943	4.6635	3.0722	3.0722	1.1009	1.1009	3.3160	3.3160	4.1111	4.1111	2.8656	2.8656	3.9885	3.9885
H5	2.0431	3.4166	4.4044	1.0943		5.4045	4.0199	4.0199	1.7853	1.7853	4.0653	4.0653	5.0879	5.0879	3.8732	3.8732	4.4697	4.4697
H6	3.3615	2.1910	1.0984	4.6635	5.4045		2.8219	2.8219	4.9823	4.9823	3.1807	3.1807	2.6148	2.6148	3.8258	3.8258	1.7856	1.7856
C7	2.5025	1.5522	2.5518	3.0722	4.0199	2.8219		2.5668	2.7954	3.5244	3.5157	1.0971	1.0984	2.8519	1.0978	2.8005	3.5035	2.7776
C8	2.5025	1.5522	2.5518	3.0722	4.0199	2.8219	2.5668		3.5244	2.7954	1.0971	3.5157	2.8519	1.0984	2.8005	1.0978	2.7776	3.5035
H9	2.1351	2.8601	4.1915	1.1009	1.7853	4.9823	2.7954	3.5244		1.7950	4.0403	2.9193	3.8478	4.4328	2.3208	3.1667	4.6535	4.2973
H10	2.1351	2.8601	4.1915	1.1009	1.7853	4.9823	3.5244	2.7954	1.7950		2.9193	4.0403	4.4328	3.8478	3.1667	2.3208	4.2973	4.6535
H11	2.6979	2.1872	2.7966	3.3160	4.0653	3.1807	3.5157	1.0971	4.0403	2.9193		4.3463	3.8601	1.7808	3.7967	1.7820	2.5729	3.7868
H12	2.6979	2.1872	2.7966	3.3160	4.0653	3.1807	1.0971	3.5157	2.9193	4.0403	4.3463		1.7808	3.8601	1.7820	3.7967	3.7868	2.5729
H13	3.4506	2.1892	2.7917	4.1111	5.0879	2.6148	1.0984	2.8519	3.8478	4.4328	3.8601	1.7808		2.6986	1.7717	3.1808	3.8063	3.1136
H14	3.4506	2.1892	2.7917	4.1111	5.0879	2.6148	2.8519	1.0984	4.4328	3.8478	1.7808	3.8601	2.6986		3.1808	1.7717	3.1136	3.8063
H15	2.8462	2.2108	3.5191	2.8656	3.8732	3.8258	1.0978	2.8005	2.3208	3.1667	3.7967	1.7820	1.7717	3.1808		2.5860	4.3605	3.7975
H16	2.8462	2.2108	3.5191	2.8656	3.8732	3.8258	2.8005	1.0978	3.1667	2.3208	1.7820	3.7967	3.1808	1.7717	2.5860		3.7975	4.3605
H17	2.5922	2.1804	1.0963	3.9885	4.4697	1.7856	3.5035	2.7776	4.6535	4.2973	2.5729	3.7868	3.8063	3.1136	4.3605	3.7975		1.7763
H18	2.5922	2.1804	1.0963	3.9885	4.4697	1.7856	2.7776	3.5035	4.2973	4.6535	3.7868	2.5729	3.1136	3.8063	3.7975	4.3605	1.7763

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	102.555	O1	C2	C7	110.326
O1	C2	C8	110.326	O1	C4	H5	105.349
O1	C4	H9	112.217	O1	C4	H10	112.217
C2	O1	C4	118.227	C2	C3	H6	110.734
C2	C3	H17	110.021	C2	C3	H18	110.021
C2	C7	H12	110.106	C2	C7	H13	110.182
C2	C7	H15	111.932	C2	C8	H11	110.106
C2	C8	H14	110.182	C2	C8	H16	111.932
C3	C2	C7	110.874	C3	C2	C8	110.874
H5	C4	H9	108.835	H5	C4	H10	108.835
H6	C3	H17	108.898	H6	C3	H18	108.898
C7	C2	C8	111.546	H9	C4	H10	109.230
H11	C8	H14	108.405	H11	C8	H16	108.557
H12	C7	H13	108.405	H12	C7	H15	108.557
H13	C7	H15	107.555	H14	C8	H16	107.555
H17	C3	H18	108.213

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	O	-0.323
2	C	0.443
3	C	-0.490
4	C	-0.308
5	H	0.167
6	H	0.129
7	C	-0.545
8	C	-0.545
9	H	0.133
10	H	0.133
11	H	0.162
12	H	0.162
13	H	0.141
14	H	0.141
15	H	0.144
16	H	0.144
17	H	0.155
18	H	0.155

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

	x	y	z	Total
	1.664	0.085	0.000	1.666
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.321	-1.163	0.000
y	-1.163	-36.897	0.000
z	0.000	0.000	-40.210

Traceless
	x	y	z
x	-3.768	-1.163	0.000
y	-1.163	4.369	0.000
z	0.000	0.000	-0.601

Polar
3z²-r²	-1.202
x²-y²	-5.424
xy	-1.163
xz	0.000
yz	0.000

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

	x	y	z
x	9.030	-0.045	0.000
y	-0.045	10.539	0.000
z	0.000	0.000	9.121

<r²> (average value of r²) Å²

<r²>	156.986
(<r²>)^1/2	12.529

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

using model chemistry: B3LYP/CEP-121G

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: B3LYP/CEP-121G

States and conformations

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