CCCBDB calculation results Page

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

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-272.938300
Energy at 298.15K	-272.951426
Nuclear repulsion energy	267.093531

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3030	41.75
2	A	3148	3025	75.15
3	A	3140	3018	26.30
4	A	3132	3010	63.23
5	A	3052	2934	10.24
6	A	3044	2926	36.38
7	A	3014	2897	59.94
8	A	1540	1480	22.44
9	A	1529	1470	11.05
10	A	1518	1459	3.40
11	A	1511	1452	5.44
12	A	1482	1425	0.30
13	A	1441	1385	15.22
14	A	1418	1363	27.29
15	A	1303	1252	16.23
16	A	1235	1187	91.37
17	A	1192	1146	7.24
18	A	1069	1027	42.59
19	A	1044	1003	37.69
20	A	936	900	0.56
21	A	832	799	9.18
22	A	702	675	8.25
23	A	498	479	1.70
24	A	405	389	1.84
25	A	354	341	1.35
26	A	273	263	1.44
27	A	238	229	0.23
28	A	3152	3029	49.23
29	A	3138	3016	9.14
30	A	3126	3005	0.81
31	A	3089	2969	80.08
32	A	3040	2922	19.60
33	A	1527	1467	0.37
34	A	1511	1453	8.56
35	A	1509	1450	2.78
36	A	1493	1435	0.00
37	A	1416	1361	30.85
38	A	1278	1228	35.96
39	A	1148	1104	0.12
40	A	1043	1002	1.61
41	A	972	934	0.08
42	A	925	889	0.13
43	A	446	429	5.79
44	A	331	318	3.37
45	A	262	252	1.85
46	A	212	203	2.21
47	A	162	156	0.24
48	A	80	77	6.63

Unscaled Zero Point Vibrational Energy (zpe) 36029.6 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 34631.6 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/LANL2DZ

A	B	C
0.14287	0.08786	0.08759

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.779	-0.839	0.000
C2	0.000	0.425	0.000
C3	-1.100	1.501	0.000
C4	-0.044	-2.093	0.000
H5	-0.807	-2.877	0.000
H6	-0.663	2.507	0.000
C7	0.865	0.529	1.276
C8	0.865	0.529	-1.276
H9	0.584	-2.209	0.896
H10	0.584	-2.209	-0.896
H11	0.243	0.379	-2.167
H12	0.243	0.379	2.167
H13	1.328	1.522	1.340
H14	1.328	1.522	-1.340
H15	1.672	-0.214	1.286
H16	1.672	-0.214	-1.286
H17	-1.734	1.390	-0.887
H18	-1.734	1.390	0.887

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4846	2.3614	1.4538	2.0389	3.3480	2.4907	2.4907	2.1306	2.1306	2.6880	2.6880	3.4365	3.4365	2.8382	2.8382	2.5815	2.5815
C2	1.4846		1.5388	2.5181	3.3994	2.1852	1.5451	1.5451	2.8426	2.8426	2.1810	2.1810	2.1823	2.1823	2.2045	2.2045	2.1737	2.1737
C3	2.3614	1.5388		3.7456	4.3880	1.0974	2.5368	2.5368	4.1715	4.1715	2.7852	2.7852	2.7733	2.7733	3.5047	3.5047	1.0959	1.0959
C4	1.4538	2.5181	3.7456		1.0942	4.6415	3.0543	3.0543	1.1004	1.1004	3.3001	3.3001	4.0921	4.0921	2.8512	2.8512	3.9713	3.9713
H5	2.0389	3.3994	4.3880	1.0942		5.3866	4.0034	4.0034	1.7844	1.7844	4.0504	4.0504	5.0703	5.0703	3.8591	3.8591	4.4559	4.4559
H6	3.3480	2.1852	1.0974	4.6415	5.3866		2.8064	2.8064	4.9597	4.9597	3.1691	3.1691	2.5938	2.5938	3.8096	3.8096	1.7843	1.7843
C7	2.4907	1.5451	2.5368	3.0543	4.0034	2.8064		2.5519	2.7784	3.5060	3.5017	1.0968	1.0975	2.8360	1.0973	2.7873	3.4894	2.7657
C8	2.4907	1.5451	2.5368	3.0543	4.0034	2.8064	2.5519		3.5060	2.7784	1.0968	3.5017	2.8360	1.0975	2.7873	1.0973	2.7657	3.4894
H9	2.1306	2.8426	4.1715	1.1004	1.7844	4.9597	2.7784	3.5060		1.7919	4.0245	2.9037	3.8303	4.4128	2.3054	3.1503	4.6372	4.2807
H10	2.1306	2.8426	4.1715	1.1004	1.7844	4.9597	3.5060	2.7784	1.7919		2.9037	4.0245	4.4128	3.8303	3.1503	2.3054	4.2807	4.6372
H11	2.6880	2.1810	2.7852	3.3001	4.0504	3.1691	3.5017	1.0968	4.0245	2.9037		4.3338	3.8443	1.7793	3.7840	1.7805	2.5630	3.7758
H12	2.6880	2.1810	2.7852	3.3001	4.0504	3.1691	1.0968	3.5017	2.9037	4.0245	4.3338		1.7793	3.8443	1.7805	3.7840	3.7758	2.5630
H13	3.4365	2.1823	2.7733	4.0921	5.0703	2.5938	1.0975	2.8360	3.8303	4.4128	3.8443	1.7793		2.6796	1.7711	3.1671	3.7884	3.0982
H14	3.4365	2.1823	2.7733	4.0921	5.0703	2.5938	2.8360	1.0975	4.4128	3.8303	1.7793	3.8443	2.6796		3.1671	1.7711	3.0982	3.7884
H15	2.8382	2.2045	3.5047	2.8512	3.8591	3.8096	1.0973	2.7873	2.3054	3.1503	3.7840	1.7805	1.7711	3.1671		2.5726	4.3474	3.7863
H16	2.8382	2.2045	3.5047	2.8512	3.8591	3.8096	2.7873	1.0973	3.1503	2.3054	1.7805	3.7840	3.1671	1.7711	2.5726		3.7863	4.3474
H17	2.5815	2.1737	1.0959	3.9713	4.4559	1.7843	3.4894	2.7657	4.6372	4.2807	2.5630	3.7758	3.7884	3.0982	4.3474	3.7863		1.7740
H18	2.5815	2.1737	1.0959	3.9713	4.4559	1.7843	2.7657	3.4894	4.2807	4.6372	3.7758	2.5630	3.0982	3.7884	3.7863	4.3474	1.7740

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	102.695	O1	C2	C7	110.568
O1	C2	C8	110.568	O1	C4	H5	105.426
O1	C4	H9	112.318	O1	C4	H10	112.318
C2	O1	C4	117.947	C2	C3	H6	110.866
C2	C3	H17	110.044	C2	C3	H18	110.044
C2	C7	H12	110.127	C2	C7	H13	110.187
C2	C7	H15	111.964	C2	C8	H11	110.127
C2	C8	H14	110.187	C2	C8	H16	111.964
C3	C2	C7	110.685	C3	C2	C8	110.685
H5	C4	H9	108.802	H5	C4	H10	108.802
H6	C3	H17	108.881	H6	C3	H18	108.881
C7	C2	C8	111.334	H9	C4	H10	109.021
H11	C8	H14	108.366	H11	C8	H16	108.488
H12	C7	H13	108.366	H12	C7	H15	108.488
H13	C7	H15	107.600	H14	C8	H16	107.600
H17	C3	H18	108.065

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	O	-0.342
2	C	0.405
3	C	-0.660
4	C	-0.469
5	H	0.219
6	H	0.176
7	C	-0.677
8	C	-0.677
9	H	0.191
10	H	0.191
11	H	0.216
12	H	0.216
13	H	0.195
14	H	0.195
15	H	0.196
16	H	0.196
17	H	0.213
18	H	0.213

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

	x	y	z	Total
	1.712	0.049	0.000	1.712
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.341	-1.309	0.000
y	-1.309	-35.846	0.000
z	0.000	0.000	-39.284

Traceless
	x	y	z
x	-3.776	-1.309	0.000
y	-1.309	4.467	0.000
z	0.000	0.000	-0.690

Polar
3z²-r²	-1.381
x²-y²	-5.495
xy	-1.309
xz	0.000
yz	0.000

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

	x	y	z
x	7.929	-0.006	0.000
y	-0.006	9.288	0.000
z	0.000	0.000	7.961

<r²> (average value of r²) Å²

<r²>	184.458
(<r²>)^1/2	13.582

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

using model chemistry: B3LYP/LANL2DZ

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/LANL2DZ

States and conformations

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