CCCBDB calculation results Page

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

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-273.076194
Energy at 298.15K	-273.089498
HF Energy	-273.076194
Nuclear repulsion energy	270.494907

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3113	3006	57.99
2	A	3109	3002	26.90
3	A	3106	2998	27.67
4	A	3103	2995	34.87
5	A	3045	2939	4.74
6	A	3037	2932	25.29
7	A	2993	2890	52.19
8	A	1526	1473	12.93
9	A	1515	1462	6.28
10	A	1505	1453	3.32
11	A	1493	1441	0.92
12	A	1475	1424	0.43
13	A	1430	1380	10.91
14	A	1404	1356	15.92
15	A	1285	1241	16.12
16	A	1226	1184	83.47
17	A	1204	1162	2.66
18	A	1104	1065	108.10
19	A	1046	1010	7.71
20	A	925	893	0.05
21	A	850	820	20.88
22	A	722	697	6.09
23	A	508	490	1.47
24	A	415	401	0.78
25	A	364	351	0.63
26	A	283	273	0.70
27	A	257	249	0.34
28	A	3113	3005	36.03
29	A	3105	2998	3.65
30	A	3098	2991	0.28
31	A	3042	2937	78.07
32	A	3032	2927	0.13
33	A	1509	1457	0.04
34	A	1494	1442	6.22
35	A	1488	1437	0.73
36	A	1474	1423	0.02
37	A	1400	1351	17.06
38	A	1254	1210	21.88
39	A	1173	1133	1.24
40	A	1040	1004	2.62
41	A	962	929	0.03
42	A	911	879	0.25
43	A	462	446	6.24
44	A	343	331	1.63
45	A	278	268	1.16
46	A	228	220	1.69
47	A	179	173	1.23
48	A	52	50	3.49

Unscaled Zero Point Vibrational Energy (zpe) 35838.1 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 34598.1 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 B3LYP/TZVP

A	B	C
0.14593	0.09044	0.09028

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.459	-1.055	0.000
C2	-0.156	0.358	0.000
C3	-1.495	1.098	0.000
C4	0.633	-1.980	0.000
H5	0.216	-2.986	0.000
H6	-1.324	2.172	0.000
C7	0.633	0.770	1.256
C8	0.633	0.770	-1.256
H9	1.248	-1.859	0.890
H10	1.248	-1.859	-0.890
H11	0.064	0.502	-2.148
H12	0.064	0.502	2.148
H13	0.804	1.847	1.242
H14	0.804	1.847	-1.242
H15	1.597	0.269	1.294
H16	1.597	0.269	-1.294
H17	-2.065	0.821	-0.889
H18	-2.065	0.821	0.889

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4447	2.3887	1.4314	2.0463	3.3409	2.4697	2.4697	2.0861	2.0861	2.7038	2.7038	3.3995	3.3995	2.7674	2.7674	2.6246	2.6246
C2	1.4447		1.5306	2.4669	3.3645	2.1584	1.5390	1.5390	2.7700	2.7700	2.1638	2.1638	2.1633	2.1633	2.1806	2.1806	2.1567	2.1567
C3	2.3887	1.5306		3.7417	4.4281	1.0883	2.4928	2.4928	4.1298	4.1298	2.7203	2.7203	2.7183	2.7183	3.4532	3.4532	1.0914	1.0914
C4	1.4314	2.4669	3.7417		1.0892	4.5903	3.0230	3.0230	1.0882	1.0882	3.3310	3.3310	4.0268	4.0268	2.7686	2.7686	3.9896	3.9896
H5	2.0463	3.3645	4.4281	1.0892		5.3837	3.9824	3.9824	1.7682	1.7682	4.0992	4.0992	5.0246	5.0246	3.7659	3.7659	4.5270	4.5270
H6	3.3409	2.1584	1.0883	4.5903	5.3837		2.7154	2.7154	4.8636	4.8636	3.0546	3.0546	2.4850	2.4850	3.7188	3.7188	1.7788	1.7788
C7	2.4697	1.5390	2.4928	3.0230	3.9824	2.7154		2.5114	2.7242	3.4483	3.4610	1.0913	1.0905	2.7250	1.0870	2.7718	3.4469	2.7232
C8	2.4697	1.5390	2.4928	3.0230	3.9824	2.7154	2.5114		3.4483	2.7242	1.0913	3.4610	2.7250	1.0905	2.7718	1.0870	2.7232	3.4469
H9	2.0861	2.7700	4.1298	1.0882	1.7682	4.8636	2.7242	3.4483		1.7797	4.0249	2.9249	3.7487	4.2979	2.1944	3.0696	4.6174	4.2610
H10	2.0861	2.7700	4.1298	1.0882	1.7682	4.8636	3.4483	2.7242	1.7797		2.9249	4.0249	4.2979	3.7487	3.0696	2.1944	4.2610	4.6174
H11	2.7038	2.1638	2.7203	3.3310	4.0992	3.0546	3.4610	1.0913	4.0249	2.9249		4.2955	3.7207	1.7824	3.7752	1.7696	2.4940	3.7227
H12	2.7038	2.1638	2.7203	3.3310	4.0992	3.0546	1.0913	3.4610	2.9249	4.0249	4.2955		1.7824	3.7207	1.7696	3.7752	3.7227	2.4940
H13	3.3995	2.1633	2.7183	4.0268	5.0246	2.4850	1.0905	2.7250	3.7487	4.2979	3.7207	1.7824		2.4832	1.7665	3.0902	3.7176	3.0668
H14	3.3995	2.1633	2.7183	4.0268	5.0246	2.4850	2.7250	1.0905	4.2979	3.7487	1.7824	3.7207	2.4832		3.0902	1.7665	3.0668	3.7176
H15	2.7674	2.1806	3.4532	2.7686	3.7659	3.7188	1.0870	2.7718	2.1944	3.0696	3.7752	1.7696	1.7665	3.0902		2.5888	4.2992	3.7255
H16	2.7674	2.1806	3.4532	2.7686	3.7659	3.7188	2.7718	1.0870	3.0696	2.1944	1.7696	3.7752	3.0902	1.7665	2.5888		3.7255	4.2992
H17	2.6246	2.1567	1.0914	3.9896	4.5270	1.7788	3.4469	2.7232	4.6174	4.2610	2.4940	3.7227	3.7176	3.0668	4.2992	3.7255		1.7782
H18	2.6246	2.1567	1.0914	3.9896	4.5270	1.7788	2.7232	3.4469	4.2610	4.6174	3.7227	2.4940	3.0668	3.7176	3.7255	4.2992	1.7782

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	106.773	O1	C2	C7	111.697
O1	C2	C8	111.697	O1	C4	H5	107.776
O1	C4	H9	111.040	O1	C4	H10	111.040
C2	O1	C4	118.122	C2	C3	H6	109.858
C2	C3	H17	109.542	C2	C3	H18	109.542
C2	C7	H12	109.523	C2	C7	H13	109.530
C2	C7	H15	111.111	C2	C8	H11	109.523
C2	C8	H14	109.530	C2	C8	H16	111.111
C3	C2	C7	108.599	C3	C2	C8	108.599
H5	C4	H9	108.595	H5	C4	H10	108.595
H6	C3	H17	109.389	H6	C3	H18	109.389
C7	C2	C8	109.354	H9	C4	H10	109.712
H11	C8	H14	109.554	H11	C8	H16	108.661
H12	C7	H13	109.554	H12	C7	H15	108.661
H13	C7	H15	108.435	H14	C8	H16	108.435
H17	C3	H18	109.104

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.284
2	C	0.145
3	C	-0.311
4	C	-0.184
5	H	0.132
6	H	0.103
7	C	-0.394
8	C	-0.394
9	H	0.099
10	H	0.099
11	H	0.132
12	H	0.132
13	H	0.119
14	H	0.119
15	H	0.122
16	H	0.122
17	H	0.122
18	H	0.122

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

	x	y	z	Total
	1.215	0.546	0.000	1.332
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.004	-2.041	0.000
y	-2.041	-38.775	0.000
z	0.000	0.000	-40.442

Traceless
	x	y	z
x	-1.396	-2.041	0.000
y	-2.041	1.948	0.000
z	0.000	0.000	-0.552

Polar
3z²-r²	-1.104
x²-y²	-2.229
xy	-2.041
xz	0.000
yz	0.000

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

	x	y	z
x	9.540	-0.493	0.000
y	-0.493	10.344	0.000
z	0.000	0.000	9.516

<r²> (average value of r²) Å²

<r²>	181.128
(<r²>)^1/2	13.458

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

using model chemistry: B3LYP/TZVP

States and conformations

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

using model chemistry: B3LYP/TZVP

States and conformations

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