CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-272.974778
Energy at 298.15K	-272.988086
Nuclear repulsion energy	270.170508

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3133	3008	62.84
2	A	3127	3003	34.89
3	A	3124	3000	15.22
4	A	3121	2997	49.05
5	A	3061	2939	4.03
6	A	3053	2932	25.80
7	A	3009	2889	51.29
8	A	1552	1490	11.20
9	A	1543	1482	6.33
10	A	1531	1470	2.18
11	A	1518	1458	0.48
12	A	1501	1441	1.20
13	A	1447	1389	8.05
14	A	1422	1365	10.98
15	A	1299	1248	15.79
16	A	1246	1197	101.34
17	A	1219	1170	2.39
18	A	1129	1084	103.28
19	A	1055	1013	4.09
20	A	928	891	0.09
21	A	864	830	18.53
22	A	728	699	4.73
23	A	508	487	1.65
24	A	410	394	0.67
25	A	364	349	0.75
26	A	287	276	0.48
27	A	256	246	0.34
28	A	3133	3008	37.14
29	A	3125	3001	4.43
30	A	3117	2993	0.24
31	A	3058	2937	86.19
32	A	3048	2927	0.02
33	A	1537	1476	0.27
34	A	1521	1461	3.99
35	A	1516	1456	0.03
36	A	1501	1441	0.01
37	A	1420	1364	12.17
38	A	1269	1218	22.70
39	A	1189	1142	1.19
40	A	1048	1006	2.36
41	A	967	929	0.03
42	A	918	881	0.08
43	A	458	440	5.84
44	A	337	324	1.52
45	A	284	272	1.38
46	A	233	224	1.05
47	A	188	181	0.99
48	A	66	64	3.18

Unscaled Zero Point Vibrational Energy (zpe) 36182.1 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 34745.7 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 B3LYP/6-31G*

A	B	C
0.14511	0.09042	0.09032

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.777	-0.814	0.000
C2	0.000	0.400	0.000
C3	-1.068	1.501	0.000
C4	-0.082	-2.044	0.000
H5	-0.848	-2.825	0.000
H6	-0.607	2.494	0.000
C7	0.865	0.502	1.267
C8	0.865	0.502	-1.267
H9	0.547	-2.179	0.892
H10	0.547	-2.179	-0.892
H11	0.246	0.367	-2.161
H12	0.246	0.367	2.161
H13	1.343	1.487	1.325
H14	1.343	1.487	-1.325
H15	1.662	-0.249	1.283
H16	1.662	-0.249	-1.283
H17	-1.704	1.409	-0.886
H18	-1.704	1.409	0.886

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4418	2.3326	1.4128	2.0119	3.3126	2.4568	2.4568	2.1007	2.1007	2.6669	2.6669	3.3975	3.3975	2.8133	2.8133	2.5667	2.5667
C2	1.4418		1.5331	2.4458	3.3348	2.1801	1.5378	1.5378	2.7838	2.7838	2.1751	2.1751	2.1768	2.1768	2.1977	2.1977	2.1697	2.1697
C3	2.3326	1.5331		3.6789	4.3307	1.0954	2.5177	2.5177	4.1163	4.1163	2.7713	2.7713	2.7507	2.7507	3.4870	3.4870	1.0949	1.0949
C4	1.4128	2.4458	3.6789		1.0939	4.5685	2.9978	2.9978	1.0999	1.0999	3.2544	3.2544	4.0313	4.0313	2.8123	2.8123	3.9169	3.9169
H5	2.0119	3.3348	4.3307	1.0939		5.3244	3.9510	3.9510	1.7774	1.7774	4.0070	4.0070	5.0144	5.0144	3.8185	3.8185	4.4097	4.4097
H6	3.3126	2.1801	1.0954	4.5685	5.3244		2.7824	2.7824	4.8959	4.8959	3.1499	3.1499	2.5637	2.5637	3.7844	3.7844	1.7793	1.7793
C7	2.4568	1.5378	2.5177	2.9978	3.9510	2.7824		2.5342	2.7263	3.4575	3.4860	1.0955	1.0957	2.8135	1.0954	2.7751	3.4730	2.7513
C8	2.4568	1.5378	2.5177	2.9978	3.9510	2.7824	2.5342		3.4575	2.7263	1.0955	3.4860	2.8135	1.0957	2.7751	1.0954	2.7513	3.4730
H9	2.1007	2.7838	4.1163	1.0999	1.7774	4.8959	2.7263	3.4575		1.7843	3.9869	2.8609	3.7763	4.3576	2.2631	3.1143	4.5944	4.2362
H10	2.1007	2.7838	4.1163	1.0999	1.7774	4.8959	3.4575	2.7263	1.7843		2.8609	3.9869	4.3576	3.7763	3.1143	2.2631	4.2362	4.5944
H11	2.6669	2.1751	2.7713	3.2544	4.0070	3.1499	3.4860	1.0955	3.9869	2.8609		4.3216	3.8217	1.7759	3.7739	1.7763	2.5524	3.7650
H12	2.6669	2.1751	2.7713	3.2544	4.0070	3.1499	1.0955	3.4860	2.8609	3.9869	4.3216		1.7759	3.8217	1.7763	3.7739	3.7650	2.5524
H13	3.3975	2.1768	2.7507	4.0313	5.0144	2.5637	1.0957	2.8135	3.7763	4.3576	3.8217	1.7759		2.6499	1.7655	3.1488	3.7655	3.0792
H14	3.3975	2.1768	2.7507	4.0313	5.0144	2.5637	2.8135	1.0957	4.3576	3.7763	1.7759	3.8217	2.6499		3.1488	1.7655	3.0792	3.7655
H15	2.8133	2.1977	3.4870	2.8123	3.8185	3.7844	1.0954	2.7751	2.2631	3.1143	3.7739	1.7763	1.7655	3.1488		2.5654	4.3344	3.7735
H16	2.8133	2.1977	3.4870	2.8123	3.8185	3.7844	2.7751	1.0954	3.1143	2.2631	1.7763	3.7739	3.1488	1.7655	2.5654		3.7735	4.3344
H17	2.5667	2.1697	1.0949	3.9169	4.4097	1.7793	3.4730	2.7513	4.5944	4.2362	2.5524	3.7650	3.7655	3.0792	4.3344	3.7735		1.7727
H18	2.5667	2.1697	1.0949	3.9169	4.4097	1.7793	2.7513	3.4730	4.2362	4.5944	3.7650	2.5524	3.0792	3.7655	3.7735	4.3344	1.7727

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	103.235	O1	C2	C7	111.046
O1	C2	C8	111.046	O1	C4	H5	106.066
O1	C4	H9	112.858	O1	C4	H10	112.858
C2	O1	C4	117.912	C2	C3	H6	110.985
C2	C3	H17	110.187	C2	C3	H18	110.187
C2	C7	H12	110.252	C2	C7	H13	110.379
C2	C7	H15	112.065	C2	C8	H11	110.252
C2	C8	H14	110.379	C2	C8	H16	112.065
C3	C2	C7	110.145	C3	C2	C8	110.145
H5	C4	H9	108.226	H5	C4	H10	108.226
H6	C3	H17	108.654	H6	C3	H18	108.654
C7	C2	C8	110.973	H9	C4	H10	108.402
H11	C8	H14	108.293	H11	C8	H16	108.350
H12	C7	H13	108.293	H12	C7	H15	108.350
H13	C7	H15	107.375	H14	C8	H16	107.375
H17	C3	H18	108.101

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	ESP
1	O	-0.486	-0.483	-0.426
2	C	0.329	0.691	0.680
3	C	-0.444	-0.393	-0.514
4	C	-0.198	0.097	0.004
5	H	0.155	0.059	0.080
6	H	0.134	0.083	0.124
7	C	-0.461	-0.323	-0.473
8	C	-0.461	-0.323	-0.473
9	H	0.129	0.006	0.033
10	H	0.129	0.006	0.033
11	H	0.152	0.076	0.122
12	H	0.152	0.076	0.122
13	H	0.142	0.055	0.106
14	H	0.142	0.055	0.106
15	H	0.141	0.070	0.114
16	H	0.141	0.070	0.114
17	H	0.151	0.088	0.125
18	H	0.151	0.088	0.125

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

	x	y	z	Total
	1.178	0.047	0.000	1.179
CHELPG	1.208	0.031	0.000	1.208
AIM
ESP	1.208	0.031	0.000	1.208

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.925	-0.784	0.000
y	-0.784	-36.967	0.000
z	0.000	0.000	-39.615

Traceless
	x	y	z
x	-2.634	-0.784	0.000
y	-0.784	3.303	0.000
z	0.000	0.000	-0.670

Polar
3z²-r²	-1.339
x²-y²	-3.958
xy	-0.784
xz	0.000
yz	0.000

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

	x	y	z
x	8.054	-0.034	0.000
y	-0.034	9.374	0.000
z	0.000	0.000	8.170

<r²> (average value of r²) Å²

<r²>	180.831
(<r²>)^1/2	13.447

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

using model chemistry: B3LYP/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: B3LYP/6-31G*

States and conformations

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