CCCBDB calculation results Page

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

Energy calculated at HF/6-31G**

	hartrees
Energy at 0K	-271.194536
Energy at 298.15K	-271.208267
Nuclear repulsion energy	272.251795

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 HF/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3273	2954	60.07
2	A	3268	2950	73.44
3	A	3262	2944	74.55
4	A	3256	2938	23.01
5	A	3198	2886	4.81
6	A	3188	2877	38.81
7	A	3172	2863	40.39
8	A	1655	1494	8.31
9	A	1647	1487	5.01
10	A	1633	1474	2.13
11	A	1619	1461	1.43
12	A	1613	1456	0.82
13	A	1563	1411	10.98
14	A	1543	1392	13.02
15	A	1405	1268	18.00
16	A	1376	1242	159.27
17	A	1316	1188	1.54
18	A	1252	1130	111.79
19	A	1137	1026	3.52
20	A	1000	903	0.14
21	A	959	866	21.79
22	A	778	702	4.66
23	A	545	492	1.95
24	A	443	400	0.62
25	A	390	352	0.89
26	A	309	279	0.65
27	A	277	250	0.43
28	A	3271	2952	50.87
29	A	3261	2943	2.97
30	A	3253	2936	6.78
31	A	3227	2913	81.32
32	A	3185	2875	16.24
33	A	1643	1483	1.25
34	A	1627	1469	1.95
35	A	1615	1458	0.05
36	A	1603	1447	0.02
37	A	1538	1389	14.40
38	A	1370	1237	22.39
39	A	1286	1161	3.91
40	A	1133	1023	3.36
41	A	1040	938	0.02
42	A	990	893	0.32
43	A	494	446	7.44
44	A	367	331	1.58
45	A	310	280	1.38
46	A	254	229	1.66
47	A	187	169	2.45
48	A	37	33	3.16

Unscaled Zero Point Vibrational Energy (zpe) 38382.3 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 34643.9 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 HF/6-31G**

A	B	C
0.14705	0.09150	0.09147

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

Geometric Data calculated at HF/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.755	-0.806	0.000
C2	0.000	0.393	0.000
C3	-1.064	1.489	0.000
C4	-0.098	-2.035	0.000
H5	-0.867	-2.797	0.000
H6	-0.610	2.475	0.000
C7	0.863	0.502	1.261
C8	0.863	0.502	-1.261
H9	0.520	-2.178	0.882
H10	0.520	-2.178	-0.882
H11	0.254	0.351	-2.146
H12	0.254	0.351	2.146
H13	1.317	1.486	1.322
H14	1.317	1.486	-1.322
H15	1.667	-0.226	1.271
H16	1.667	-0.226	-1.271
H17	-1.694	1.397	-0.878
H18	-1.694	1.397	0.878

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4168	2.3153	1.3942	1.9943	3.2835	2.4326	2.4326	2.0703	2.0703	2.6388	2.6388	3.3603	3.3603	2.7954	2.7954	2.5502	2.5502
C2	1.4168		1.5271	2.4309	3.3060	2.1687	1.5320	1.5320	2.7677	2.7677	2.1619	2.1619	2.1624	2.1624	2.1857	2.1857	2.1555	2.1555
C3	2.3153	1.5271		3.6544	4.2902	1.0853	2.5055	2.5055	4.0905	4.0905	2.7639	2.7639	2.7232	2.7232	3.4661	3.4661	1.0844	1.0844
C4	1.3942	2.4309	3.6544		1.0824	4.5391	2.9921	2.9921	1.0867	1.0867	3.2291	3.2291	4.0188	4.0188	2.8288	2.8288	3.8856	3.8856
H5	1.9943	3.3060	4.2902	1.0824		5.2778	3.9328	3.9328	1.7569	1.7569	3.9717	3.9717	4.9862	4.9862	3.8268	3.8268	4.3635	4.3635
H6	3.2835	2.1687	1.0853	4.5391	5.2778		2.7660	2.7660	4.8683	4.8683	3.1406	3.1406	2.5370	2.5370	3.7541	3.7541	1.7629	1.7629
C7	2.4326	1.5320	2.5055	2.9921	3.9328	2.7660		2.5221	2.7281	3.4487	3.4648	1.0851	1.0853	2.8013	1.0849	2.7543	3.4515	2.7359
C8	2.4326	1.5320	2.5055	2.9921	3.9328	2.7660	2.5221		3.4487	2.7281	1.0851	3.4648	2.8013	1.0853	2.7543	1.0849	2.7359	3.4515
H9	2.0703	2.7677	4.0905	1.0867	1.7569	4.8683	2.7281	3.4487		1.7648	3.9547	2.8396	3.7752	4.3496	2.2965	3.1239	4.5582	4.2046
H10	2.0703	2.7677	4.0905	1.0867	1.7569	4.8683	3.4487	2.7281	1.7648		2.8396	3.9547	4.3496	3.7752	3.1239	2.2965	4.2046	4.5582
H11	2.6388	2.1619	2.7639	3.2291	3.9717	3.1406	3.4648	1.0851	3.9547	2.8396		4.2929	3.8011	1.7598	3.7424	1.7597	2.5491	3.7463
H12	2.6388	2.1619	2.7639	3.2291	3.9717	3.1406	1.0851	3.4648	2.8396	3.9547	4.2929		1.7598	3.8011	1.7597	3.7424	3.7463	2.5491
H13	3.3603	2.1624	2.7232	4.0188	4.9862	2.5370	1.0853	2.8013	3.7752	4.3496	3.8011	1.7598		2.6442	1.7487	3.1269	3.7298	3.0445
H14	3.3603	2.1624	2.7232	4.0188	4.9862	2.5370	2.8013	1.0853	4.3496	3.7752	1.7598	3.8011	2.6442		3.1269	1.7487	3.0445	3.7298
H15	2.7954	2.1857	3.4661	2.8288	3.8268	3.7541	1.0849	2.7543	2.2965	3.1239	3.7424	1.7597	1.7487	3.1269		2.5412	4.3064	3.7528
H16	2.7954	2.1857	3.4661	2.8288	3.8268	3.7541	2.7543	1.0849	3.1239	2.2965	1.7597	3.7424	3.1269	1.7487	2.5412		3.7528	4.3064
H17	2.5502	2.1555	1.0844	3.8856	4.3635	1.7629	3.4515	2.7359	4.5582	4.2046	2.5491	3.7463	3.7298	3.0445	4.3064	3.7528		1.7557
H18	2.5502	2.1555	1.0844	3.8856	4.3635	1.7629	2.7359	3.4515	4.2046	4.5582	3.7463	2.5491	3.0445	3.7298	3.7528	4.3064	1.7557

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	103.653	O1	C2	C7	111.107
O1	C2	C8	111.107	O1	C4	H5	106.595
O1	C4	H9	112.545	O1	C4	H10	112.545
C2	O1	C4	119.709	C2	C3	H6	111.101
C2	C3	H17	110.106	C2	C3	H18	110.106
C2	C7	H12	110.223	C2	C7	H13	110.250
C2	C7	H15	112.154	C2	C8	H11	110.223
C2	C8	H14	110.250	C2	C8	H16	112.154
C3	C2	C7	109.976	C3	C2	C8	109.976
H5	C4	H9	108.188	H5	C4	H10	108.188
H6	C3	H17	108.678	H6	C3	H18	108.678
C7	C2	C8	110.803	H9	C4	H10	108.595
H11	C8	H14	108.349	H11	C8	H16	108.372
H12	C7	H13	108.349	H12	C7	H15	108.372
H13	C7	H15	107.369	H14	C8	H16	107.369
H17	C3	H18	108.098

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG
1	O	-0.649	-0.562
2	C	0.278	0.776
3	C	-0.307	-0.386
4	C	-0.001	0.138
5	H	0.124	0.054
6	H	0.101	0.078
7	C	-0.333	-0.352
8	C	-0.333	-0.352
9	H	0.092	0.005
10	H	0.092	0.005
11	H	0.125	0.084
12	H	0.125	0.084
13	H	0.112	0.056
14	H	0.112	0.056
15	H	0.109	0.073
16	H	0.109	0.073
17	H	0.123	0.083
18	H	0.123	0.083

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

	x	y	z	Total
	1.318	-0.018	0.000	1.318
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.491	-0.926	0.000
y	-0.926	-37.107	0.000
z	0.000	0.000	-39.983

Traceless
	x	y	z
x	-2.946	-0.926	0.000
y	-0.926	3.629	0.000
z	0.000	0.000	-0.684

Polar
3z²-r²	-1.367
x²-y²	-4.383
xy	-0.926
xz	0.000
yz	0.000

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

	x	y	z
x	7.785	-0.002	0.000
y	-0.002	8.832	0.000
z	0.000	0.000	7.897

<r²> (average value of r²) Å²

<r²>	179.116
(<r²>)^1/2	13.383

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

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

States and conformations

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