CCCBDB calculation results Page

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

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-271.335916
Energy at 298.15K	-271.349263
Nuclear repulsion energy	269.907804

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3026	37.22
2	A	3161	3024	22.64
3	A	3154	3018	6.53
4	A	3153	3017	4.68
5	A	3146	3010	30.63
6	A	3140	3004	40.27
7	A	3140	3004	0.13
8	A	3077	2944	5.87
9	A	3076	2943	71.55
10	A	3070	2937	18.70
11	A	3064	2931	0.24
12	A	3024	2893	34.37
13	A	1580	1512	19.37
14	A	1576	1508	9.00
15	A	1570	1502	2.24
16	A	1554	1487	5.25
17	A	1548	1481	7.44
18	A	1544	1477	1.34
19	A	1540	1473	0.01
20	A	1523	1457	0.01
21	A	1506	1441	0.09
22	A	1455	1392	12.46
23	A	1430	1368	23.69
24	A	1430	1368	25.87
25	A	1303	1247	16.76
26	A	1284	1228	29.91
27	A	1260	1205	90.25
28	A	1197	1145	7.72
29	A	1165	1114	0.03
30	A	1091	1044	54.91
31	A	1064	1017	17.26
32	A	1063	1017	2.82
33	A	990	947	0.01
34	A	941	901	0.05
35	A	934	894	0.02
36	A	859	822	8.19
37	A	722	691	4.31
38	A	496	474	2.63
39	A	429	410	6.31
40	A	386	369	0.74
41	A	362	346	1.06
42	A	334	320	1.80
43	A	302	289	3.20
44	A	291	278	0.74
45	A	252	241	0.62
46	A	241	230	0.62
47	A	200	192	1.06
48	A	61	59	4.33

Unscaled Zero Point Vibrational Energy (zpe) 36424.4 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 34847.3 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 B1B95/3-21G

A	B	C
0.14549	0.09068	0.09005

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

Geometric Data calculated at B1B95/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.781	-0.001	-0.840
C2	-0.409	0.000	0.016
C3	-1.546	0.000	-1.005
C4	2.043	-0.000	-0.133
H5	2.811	-0.001	-0.908
H6	-2.517	0.000	-0.503
C7	-0.467	-1.261	0.882
C8	-0.466	1.261	0.882
H9	2.178	-0.890	0.495
H10	2.178	0.891	0.493
H11	-0.339	2.143	0.248
H12	-0.341	-2.143	0.248
H13	-1.435	-1.320	1.388
H14	-1.434	1.321	1.388
H15	0.317	-1.257	1.645
H16	0.318	1.256	1.645
H17	-1.459	0.887	-1.638
H18	-1.459	-0.886	-1.638

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4669	2.3326	1.4469	2.0313	3.3149	2.4726	2.4727	2.1270	2.1270	2.6518	2.6517	3.4084	3.4084	2.8233	2.8236	2.5381	2.5378
C2	1.4669		1.5278	2.4573	3.3509	2.1701	1.5306	1.5306	2.7776	2.7779	2.1562	2.1562	2.1621	2.1621	2.1818	2.1819	2.1504	2.1503
C3	2.3326	1.5278		3.6933	4.3580	1.0931	2.5132	2.5132	4.1117	4.1114	2.7597	2.7596	2.7355	2.7353	3.4748	3.4748	1.0926	1.0926
C4	1.4469	2.4573	3.6933		1.0914	4.5748	2.9868	2.9862	1.0970	1.0970	3.2264	3.2277	4.0189	4.0184	2.7783	2.7778	3.9138	3.9139
H5	2.0313	3.3509	4.3580	1.0914		5.3432	3.9421	3.9420	1.7774	1.7774	3.9818	3.9821	5.0041	5.0041	3.7836	3.7839	4.4223	4.4221
H6	3.3149	2.1701	1.0931	4.5748	5.3432		2.7768	2.7770	4.8812	4.8811	3.1457	3.1452	2.5476	2.5476	3.7717	3.7718	1.7865	1.7865
C7	2.4726	1.5306	2.5132	2.9868	3.9421	2.7768		2.5218	2.6988	3.4320	3.4643	1.0933	1.0936	2.8027	1.0942	2.7448	3.4565	2.7341
C8	2.4727	1.5306	2.5132	2.9862	3.9420	2.7770	2.5218		3.4302	2.6984	1.0933	3.4643	2.8026	1.0936	2.7449	1.0942	2.7339	3.4565
H9	2.1270	2.7776	4.1117	1.0970	1.7774	4.8812	2.6988	3.4302		1.7806	3.9483	2.8236	3.7463	4.3277	2.2181	3.0640	4.5751	4.2163
H10	2.1270	2.7779	4.1114	1.0970	1.7774	4.8811	3.4320	2.6984	1.7806		2.8216	3.9504	4.3293	3.7461	3.0665	2.2186	4.2152	4.5749
H11	2.6518	2.1562	2.7597	3.2264	3.9818	3.1457	3.4643	1.0933	3.9483	2.8216		4.2851	3.8064	1.7814	3.7332	1.7801	2.5272	3.7398
H12	2.6517	2.1562	2.7596	3.2277	3.9821	3.1452	1.0933	3.4643	2.8236	3.9504	4.2851		1.7815	3.8064	1.7801	3.7332	3.7398	2.5272
H13	3.4084	2.1621	2.7355	4.0189	5.0041	2.5476	1.0936	2.8026	3.7463	4.3293	3.8064	1.7815		2.6406	1.7719	3.1263	3.7451	3.0569
H14	3.4084	2.1621	2.7353	4.0184	5.0041	2.5476	2.8027	1.0936	4.3277	3.7461	1.7814	3.8064	2.6406		3.1267	1.7719	3.0563	3.7450
H15	2.8233	2.1818	3.4748	2.7783	3.7836	3.7717	1.0942	2.7449	2.2181	3.0665	3.7332	1.7801	1.7719	3.1267		2.5129	4.3043	3.7511
H16	2.8236	2.1819	3.4748	2.7778	3.7839	3.7718	2.7448	1.0942	3.0640	2.2186	1.7801	3.7332	3.1263	1.7719	2.5129		3.7511	4.3044
H17	2.5381	2.1504	1.0926	3.9138	4.4223	1.7865	3.4565	2.7339	4.5751	4.2152	2.5272	3.7398	3.7451	3.0563	4.3043	3.7511		1.7735
H18	2.5378	2.1503	1.0926	3.9139	4.4221	1.7865	2.7341	3.4565	4.2163	4.5749	3.7398	2.5272	3.0569	3.7450	3.7511	4.3044	1.7735

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	102.302	O1	C2	C7	111.136
O1	C2	C8	111.146	O1	C4	H5	105.451
O1	C4	H9	112.740	O1	C4	H10	112.736
C2	O1	C4	114.984	C2	C3	H6	110.696
C2	C3	H17	109.164	C2	C3	H18	109.162
C2	C7	H12	109.385	C2	C7	H13	109.840
C2	C7	H15	111.369	C2	C8	H11	109.387
C2	C8	H14	109.835	C2	C8	H16	111.371
C3	C2	C7	110.517	C3	C2	C8	110.517
H5	C4	H9	108.617	H5	C4	H10	108.621
H6	C3	H17	109.641	H6	C3	H18	109.640
C7	C2	C8	110.931	H9	C4	H10	108.504
H11	C8	H14	109.095	H11	C8	H16	108.932
H12	C7	H13	109.095	H12	C7	H15	108.931
H13	C7	H15	108.179	H14	C8	H16	108.179
H17	C3	H18	108.499

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.486
2	C	0.087
3	C	-0.550
4	C	-0.362
5	H	0.221
6	H	0.191
7	C	-0.578
8	C	-0.578
9	H	0.189
10	H	0.189
11	H	0.218
12	H	0.218
13	H	0.204
14	H	0.204
15	H	0.200
16	H	0.200
17	H	0.217
18	H	0.217

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

	x	y	z	Total
	0.076	0.001	1.384	1.386
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.171	0.000	0.849
y	0.000	-39.405	-0.001
z	0.849	-0.001	-40.993

Traceless
	x	y	z
x	4.028	0.000	0.849
y	0.000	-0.823	-0.001
z	0.849	-0.001	-3.205

Polar
3z²-r²	-6.410
x²-y²	3.234
xy	0.000
xz	0.849
yz	-0.001

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

	x	y	z
x	9.020	0.000	-0.046
y	0.000	7.595	0.000
z	-0.046	0.000	7.533

<r²> (average value of r²) Å²

<r²>	180.219
(<r²>)^1/2	13.425

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

using model chemistry: B1B95/3-21G

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: B1B95/3-21G

States and conformations

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