CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-51.366902
Energy at 298.15K	-51.380008
Nuclear repulsion energy	152.769895

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-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	3041	68.66
2	A	3136	3037	102.88
3	A	3128	3029	31.22
4	A	3119	3021	86.82
5	A	3044	2948	16.69
6	A	3036	2940	45.50
7	A	3001	2906	71.28
8	A	1529	1481	18.74
9	A	1516	1468	10.04
10	A	1508	1460	2.11
11	A	1500	1452	4.14
12	A	1472	1425	0.04
13	A	1432	1386	11.52
14	A	1411	1366	20.86
15	A	1293	1253	16.28
16	A	1225	1186	98.13
17	A	1182	1145	6.09
18	A	1063	1030	41.10
19	A	1038	1005	41.95
20	A	929	900	0.51
21	A	829	803	10.71
22	A	696	674	8.17
23	A	489	474	1.75
24	A	398	385	1.55
25	A	347	336	1.19
26	A	270	261	1.42
27	A	245	237	0.38
28	A	3140	3041	66.12
29	A	3125	3026	13.87
30	A	3113	3015	0.80
31	A	3077	2980	100.73
32	A	3032	2936	24.55
33	A	1514	1466	0.11
34	A	1501	1453	5.38
35	A	1496	1449	2.55
36	A	1481	1435	0.01
37	A	1409	1364	23.29
38	A	1270	1230	37.17
39	A	1138	1102	0.29
40	A	1040	1007	2.05
41	A	964	933	0.08
42	A	920	891	0.08
43	A	437	423	6.58
44	A	325	315	3.07
45	A	264	256	1.65
46	A	217	211	1.82
47	A	183	177	1.25
48	A	68	66	6.52

Unscaled Zero Point Vibrational Energy (zpe) 35842.4 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 34709.8 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-31G

A	B	C
0.14086	0.08684	0.08649

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.818	-0.821	0.000
C2	0.000	0.429	0.000
C3	-1.079	1.543	0.000
C4	-0.109	-2.099	0.000
H5	-0.895	-2.868	0.000
H6	-0.611	2.543	0.000
C7	0.876	0.511	1.284
C8	0.876	0.511	-1.284
H9	0.519	-2.229	0.903
H10	0.519	-2.229	-0.903
H11	0.249	0.362	-2.180
H12	0.249	0.362	2.180
H13	1.355	1.503	1.355
H14	1.355	1.503	-1.355
H15	1.678	-0.247	1.285
H16	1.678	-0.247	-1.285
H17	-1.719	1.447	-0.893
H18	-1.719	1.447	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		1.4943	2.3781	1.4618	2.0489	3.3705	2.5085	2.5085	2.1413	2.1413	2.7005	2.7005	3.4586	3.4586	2.8657	2.8657	2.5979	2.5979
C2	1.4943		1.5506	2.5305	3.4169	2.2005	1.5565	1.5565	2.8545	2.8545	2.1956	2.1956	2.1968	2.1968	2.2191	2.2191	2.1876	2.1876
C3	2.3781	1.5506		3.7687	4.4151	1.1045	2.5563	2.5563	4.1943	4.1943	2.8132	2.8132	2.7859	2.7859	3.5294	3.5294	1.1022	1.1022
C4	1.4618	2.5305	3.7687		1.1000	4.6692	3.0706	3.0706	1.1071	1.1071	3.3070	3.3070	4.1177	4.1177	2.8761	2.8761	3.9949	3.9949
H5	2.0489	3.4169	4.4151	1.1000		5.4190	4.0253	4.0253	1.7954	1.7954	4.0615	4.0615	5.1000	5.1000	3.8911	3.8911	4.4828	4.4828
H6	3.3705	2.2005	1.1045	4.6692	5.4190		2.8266	2.8266	4.9862	4.9862	3.2022	3.2022	2.6042	2.6042	3.8311	3.8311	1.7961	1.7961
C7	2.5085	1.5565	2.5563	3.0706	4.0253	2.8266		2.5686	2.7887	3.5232	3.5240	1.1033	1.1045	2.8606	1.1039	2.7965	3.5134	2.7854
C8	2.5085	1.5565	2.5563	3.0706	4.0253	2.8266	2.5686		3.5232	2.7887	1.1033	3.5240	2.8606	1.1045	2.7965	1.1039	2.7854	3.5134
H9	2.1413	2.8545	4.1943	1.1071	1.7954	4.9862	2.7887	3.5232		1.8050	4.0356	2.9008	3.8511	4.4412	2.3269	3.1707	4.6623	4.3029
H10	2.1413	2.8545	4.1943	1.1071	1.7954	4.9862	3.5232	2.7887	1.8050		2.9008	4.0356	4.4412	3.8511	3.1707	2.3269	4.3029	4.6623
H11	2.7005	2.1956	2.8132	3.3070	4.0615	3.2022	3.5240	1.1033	4.0356	2.9008		4.3607	3.8765	1.7905	3.7975	1.7925	2.5901	3.8070
H12	2.7005	2.1956	2.8132	3.3070	4.0615	3.2022	1.1033	3.5240	2.9008	4.0356	4.3607		1.7905	3.8765	1.7925	3.7975	3.8070	2.5901
H13	3.4586	2.1968	2.7859	4.1177	5.1000	2.6042	1.1045	2.8606	3.8511	4.4412	3.8765	1.7905		2.7109	1.7818	3.1847	3.8080	3.1083
H14	3.4586	2.1968	2.7859	4.1177	5.1000	2.6042	2.8606	1.1045	4.4412	3.8511	1.7905	3.8765	2.7109		3.1847	1.7818	3.1083	3.8080
H15	2.8657	2.2191	3.5294	2.8761	3.8911	3.8311	1.1039	2.7965	2.3269	3.1707	3.7975	1.7925	1.7818	3.1847		2.5702	4.3759	3.8157
H16	2.8657	2.2191	3.5294	2.8761	3.8911	3.8311	2.7965	1.1039	3.1707	2.3269	1.7925	3.7975	3.1847	1.7818	2.5702		3.8157	4.3759
H17	2.5979	2.1876	1.1022	3.9949	4.4828	1.7961	3.5134	2.7854	4.6623	4.3029	2.5901	3.8070	3.8080	3.1083	4.3759	3.8157		1.7852
H18	2.5979	2.1876	1.1022	3.9949	4.4828	1.7961	2.7854	3.5134	4.3029	4.6623	3.8070	2.5901	3.1083	3.8080	3.8157	4.3759	1.7852

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	102.690	O1	C2	C7	110.606
O1	C2	C8	110.606	O1	C4	H5	105.347
O1	C4	H9	112.197	O1	C4	H10	112.197
C2	O1	C4	117.745	C2	C3	H6	110.828
C2	C3	H17	109.946	C2	C3	H18	109.946
C2	C7	H12	110.110	C2	C7	H13	110.134
C2	C7	H15	111.930	C2	C8	H11	110.110
C2	C8	H14	110.134	C2	C8	H16	111.930
C3	C2	C7	110.721	C3	C2	C8	110.721
H5	C4	H9	108.868	H5	C4	H10	108.868
H6	C3	H17	108.958	H6	C3	H18	108.958
C7	C2	C8	111.205	H9	C4	H10	109.213
H11	C8	H14	108.385	H11	C8	H16	108.606
H12	C7	H13	108.385	H12	C7	H15	108.606
H13	C7	H15	107.573	H14	C8	H16	107.573
H17	C3	H18	108.151

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	O	-0.303
2	C	0.232
3	C	-0.412
4	C	-0.395
5	H	0.209
6	H	0.121
7	C	-0.500
8	C	-0.500
9	H	0.154
10	H	0.154
11	H	0.169
12	H	0.169
13	H	0.140
14	H	0.140
15	H	0.149
16	H	0.149
17	H	0.162
18	H	0.162

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

	x	y	z	Total
	1.785	0.028	0.000	1.785
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.571	-1.225	0.000
y	-1.225	-35.671	0.000
z	0.000	0.000	-39.315

Traceless
	x	y	z
x	-4.078	-1.225	0.000
y	-1.225	4.772	0.000
z	0.000	0.000	-0.694

Polar
3z²-r²	-1.387
x²-y²	-5.900
xy	-1.225
xz	0.000
yz	0.000

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

	x	y	z
x	7.973	-0.035	0.000
y	-0.035	9.433	0.000
z	0.000	0.000	8.046

<r²> (average value of r²) Å²

<r²>	156.800
(<r²>)^1/2	12.522

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

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G

States and conformations

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