CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G*

	hartrees
Energy at 0K	-271.493522
Energy at 298.15K	-271.506789
Nuclear repulsion energy	268.133672

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3137	3018	45.66
2	A	3127	3008	9.25
3	A	3123	3004	34.66
4	A	3118	2999	39.98
5	A	3064	2948	4.21
6	A	3057	2940	20.20
7	A	3013	2899	40.12
8	A	1587	1526	20.54
9	A	1581	1521	4.29
10	A	1563	1504	4.37
11	A	1553	1494	0.89
12	A	1506	1448	1.22
13	A	1463	1407	7.82
14	A	1438	1383	16.47
15	A	1296	1246	17.92
16	A	1255	1207	82.44
17	A	1193	1147	9.23
18	A	1082	1041	21.86
19	A	1052	1012	60.52
20	A	934	898	0.02
21	A	838	807	8.72
22	A	705	679	3.99
23	A	498	479	2.26
24	A	393	378	1.08
25	A	361	347	0.80
26	A	277	266	0.85
27	A	249	239	0.59
28	A	3137	3017	28.31
29	A	3127	3008	4.75
30	A	3116	2997	0.04
31	A	3058	2942	73.11
32	A	3050	2934	3.35
33	A	1568	1509	0.38
34	A	1554	1495	7.46
35	A	1549	1490	0.05
36	A	1534	1476	0.00
37	A	1439	1384	17.81
38	A	1276	1228	29.33
39	A	1158	1114	0.08
40	A	1068	1027	2.07
41	A	996	959	0.00
42	A	925	890	0.36
43	A	436	419	5.53
44	A	336	323	3.08
45	A	271	261	1.43
46	A	224	215	0.78
47	A	194	187	1.58
48	A	81	78	4.48

Unscaled Zero Point Vibrational Energy (zpe) 36276.6 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 34898.1 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/3-21G*

A	B	C
0.14361	0.08904	0.08850

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.792	-0.833	0.000
C2	0.000	0.414	0.000
C3	-1.097	1.492	0.000
C4	-0.033	-2.074	0.000
H5	-0.784	-2.869	0.000
H6	-0.656	2.494	0.000
C7	0.864	0.527	1.271
C8	0.864	0.527	-1.271
H9	0.599	-2.190	0.891
H10	0.599	-2.190	-0.891
H11	0.235	0.374	-2.153
H12	0.235	0.374	2.153
H13	1.319	1.522	1.326
H14	1.319	1.522	-1.326
H15	1.668	-0.216	1.277
H16	1.668	-0.216	-1.277
H17	-1.725	1.368	-0.887
H18	-1.725	1.368	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		1.4770	2.3446	1.4551	2.0363	3.3293	2.4905	2.4905	2.1375	2.1375	2.6730	2.6730	3.4282	3.4282	2.8386	2.8386	2.5499	2.5499
C2	1.4770		1.5378	2.4890	3.3756	2.1807	1.5404	1.5404	2.8170	2.8170	2.1665	2.1665	2.1732	2.1732	2.1931	2.1931	2.1614	2.1614
C3	2.3446	1.5378		3.7218	4.3722	1.0945	2.5276	2.5276	4.1506	4.1506	2.7679	2.7679	2.7557	2.7557	3.4918	3.4918	1.0939	1.0939
C4	1.4551	2.4890	3.7218		1.0931	4.6107	3.0310	3.0310	1.0983	1.0983	3.2713	3.2713	4.0641	4.0641	2.8241	2.8241	3.9371	3.9371
H5	2.0363	3.3756	4.3722	1.0931		5.3644	3.9827	3.9827	1.7793	1.7793	4.0234	4.0234	5.0453	5.0453	3.8310	3.8310	4.4302	4.4302
H6	3.3293	2.1807	1.0945	4.6107	5.3644		2.7916	2.7916	4.9305	4.9305	3.1507	3.1507	2.5699	2.5699	3.7918	3.7918	1.7876	1.7876
C7	2.4905	1.5404	2.5276	3.0310	3.9827	2.7916		2.5411	2.7564	3.4823	3.4846	1.0947	1.0950	2.8175	1.0952	2.7730	3.4731	2.7482
C8	2.4905	1.5404	2.5276	3.0310	3.9827	2.7916	2.5411		3.4823	2.7564	1.0947	3.4846	2.8175	1.0950	2.7730	1.0952	2.7482	3.4731
H9	2.1375	2.8170	4.1506	1.0983	1.7793	4.9305	2.7564	3.4823		1.7821	3.9966	2.8807	3.8059	4.3830	2.2777	3.1208	4.6067	4.2496
H10	2.1375	2.8170	4.1506	1.0983	1.7793	4.9305	3.4823	2.7564	1.7821		2.8807	3.9966	4.3830	3.8059	3.1208	2.2777	4.2496	4.6067
H11	2.6730	2.1665	2.7679	3.2713	4.0234	3.1507	3.4846	1.0947	3.9966	2.8807		4.3067	3.8208	1.7824	3.7642	1.7802	2.5359	3.7516
H12	2.6730	2.1665	2.7679	3.2713	4.0234	3.1507	1.0947	3.4846	2.8807	3.9966	4.3067		1.7824	3.8208	1.7802	3.7642	3.7516	2.5359
H13	3.4282	2.1732	2.7557	4.0641	5.0453	2.5699	1.0950	2.8175	3.8059	4.3830	3.8208	1.7824		2.6521	1.7734	3.1494	3.7660	3.0783
H14	3.4282	2.1732	2.7557	4.0641	5.0453	2.5699	2.8175	1.0950	4.3830	3.8059	1.7824	3.8208	2.6521		3.1494	1.7734	3.0783	3.7660
H15	2.8386	2.1931	3.4918	2.8241	3.8310	3.7918	1.0952	2.7730	2.2777	3.1208	3.7642	1.7802	1.7734	3.1494		2.5541	4.3247	3.7643
H16	2.8386	2.1931	3.4918	2.8241	3.8310	3.7918	2.7730	1.0952	3.1208	2.2777	1.7802	3.7642	3.1494	1.7734	2.5541		3.7643	4.3247
H17	2.5499	2.1614	1.0939	3.9371	4.4302	1.7876	3.4731	2.7482	4.6067	4.2496	2.5359	3.7516	3.7660	3.0783	4.3247	3.7643		1.7748
H18	2.5499	2.1614	1.0939	3.9371	4.4302	1.7876	2.7482	3.4731	4.2496	4.6067	3.7516	2.5359	3.0783	3.7660	3.7643	4.3247	1.7748

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	102.088	O1	C2	C7	111.239
O1	C2	C8	111.239	O1	C4	H5	105.205
O1	C4	H9	112.931	O1	C4	H10	112.931
C2	O1	C4	116.182	C2	C3	H6	110.760
C2	C3	H17	109.267	C2	C3	H18	109.267
C2	C7	H12	109.441	C2	C7	H13	109.952
C2	C7	H15	111.516	C2	C8	H11	109.441
C2	C8	H14	109.952	C2	C8	H16	111.516
C3	C2	C7	110.401	C3	C2	C8	110.401
H5	C4	H9	108.569	H5	C4	H10	108.569
H6	C3	H17	109.540	H6	C3	H18	109.540
C7	C2	C8	111.143	H9	C4	H10	108.443
H11	C8	H14	108.981	H11	C8	H16	108.767
H12	C7	H13	108.981	H12	C7	H15	108.767
H13	C7	H15	108.134	H14	C8	H16	108.134
H17	C3	H18	108.429

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken
1	O	-0.484
2	C	0.134
3	C	-0.510
4	C	-0.318
5	H	0.203
6	H	0.174
7	C	-0.540
8	C	-0.540
9	H	0.174
10	H	0.174
11	H	0.199
12	H	0.199
13	H	0.186
14	H	0.186
15	H	0.184
16	H	0.184
17	H	0.198
18	H	0.198

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

	x	y	z	Total
	1.358	-0.019	0.000	1.358
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.072	-1.084	0.000
y	-1.084	-36.577	0.000
z	0.000	0.000	-39.657

Traceless
	x	y	z
x	-2.955	-1.084	0.000
y	-1.084	3.787	0.000
z	0.000	0.000	-0.832

Polar
3z²-r²	-1.665
x²-y²	-4.495
xy	-1.084
xz	0.000
yz	0.000

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

	x	y	z
x	7.550	-0.029	0.000
y	-0.029	9.088	0.000
z	0.000	0.000	7.603

<r²> (average value of r²) Å²

<r²>	182.936
(<r²>)^1/2	13.525

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

using model chemistry: B3LYP/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: B3LYP/3-21G*

States and conformations

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