CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G**

	hartrees
Energy at 0K	-272.112274
Energy at 298.15K	-272.125713
HF Energy	-271.193128
Nuclear repulsion energy	271.754304

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 MP2/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3234	3028	62.09
2	A	3232	3027	6.81
3	A	3228	3023	20.64
4	A	3223	3018	32.57
5	A	3131	2932	4.06
6	A	3127	2928	20.25
7	A	3097	2901	43.48
8	A	1580	1480	10.79
9	A	1573	1473	5.87
10	A	1558	1459	1.92
11	A	1545	1447	0.45
12	A	1520	1423	1.66
13	A	1469	1375	8.56
14	A	1446	1354	14.18
15	A	1337	1252	10.88
16	A	1283	1201	94.05
17	A	1232	1154	1.81
18	A	1150	1077	84.66
19	A	1075	1006	2.83
20	A	961	900	0.03
21	A	898	841	14.07
22	A	750	702	5.20
23	A	515	482	1.76
24	A	419	393	0.52
25	A	376	352	0.95
26	A	303	284	0.49
27	A	267	250	0.48
28	A	3236	3030	24.93
29	A	3228	3023	2.97
30	A	3220	3015	1.75
31	A	3175	2973	57.38
32	A	3124	2926	10.68
33	A	1568	1468	0.40
34	A	1552	1453	3.45
35	A	1542	1444	0.02
36	A	1531	1433	0.00
37	A	1442	1350	15.91
38	A	1310	1227	16.64
39	A	1205	1128	2.01
40	A	1071	1003	2.03
41	A	983	921	0.04
42	A	949	889	0.01
43	A	466	436	6.45
44	A	350	328	1.28
45	A	304	284	1.63
46	A	249	233	1.29
47	A	189	177	1.58
48	A	18	17	2.85

Unscaled Zero Point Vibrational Energy (zpe) 37119.0 cm^-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 34762.0 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 MP2/6-31G**

A	B	C
0.14702	0.09172	0.09153

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

Geometric Data calculated at MP2/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.789	-0.805	0.000
C2	0.000	0.400	0.000
C3	-1.054	1.498	0.000
C4	-0.073	-2.029	0.000
H5	-0.827	-2.812	0.000
H6	-0.587	2.483	0.000
C7	0.859	0.492	1.258
C8	0.859	0.492	-1.258
H9	0.553	-2.150	0.888
H10	0.553	-2.150	-0.888
H11	0.238	0.345	-2.141
H12	0.238	0.345	2.141
H13	1.327	1.475	1.321
H14	1.327	1.475	-1.321
H15	1.654	-0.252	1.262
H16	1.654	-0.252	-1.262
H17	-1.683	1.405	-0.883
H18	-1.683	1.405	0.883

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4411	2.3186	1.4178	2.0069	3.2943	2.4463	2.4463	2.0965	2.0965	2.6391	2.6391	3.3798	3.3798	2.8056	2.8056	2.5425	2.5425
C2	1.4411		1.5215	2.4305	3.3172	2.1634	1.5264	1.5264	2.7563	2.7563	2.1553	2.1553	2.1589	2.1589	2.1809	2.1809	2.1500	2.1500
C3	2.3186	1.5215		3.6609	4.3159	1.0897	2.5007	2.5007	4.0835	4.0835	2.7538	2.7538	2.7228	2.7228	3.4626	3.4626	1.0889	1.0889
C4	1.4178	2.4305	3.6609		1.0873	4.5409	2.9682	2.9682	1.0927	1.0927	3.2124	3.2124	3.9978	3.9978	2.7815	2.7815	3.8941	3.8941
H5	2.0069	3.3172	4.3159	1.0873		5.3001	3.9175	3.9175	1.7694	1.7694	3.9609	3.9609	4.9763	4.9763	3.7826	3.7826	4.3923	4.3923
H6	3.2943	2.1634	1.0897	4.5409	5.3001		2.7632	2.7632	4.8524	4.8524	3.1361	3.1361	2.5346	2.5346	3.7542	3.7542	1.7734	1.7734
C7	2.4463	1.5264	2.5007	2.9682	3.9175	2.7632		2.5168	2.6857	3.4179	3.4592	1.0895	1.0900	2.7997	1.0892	2.7461	3.4472	2.7271
C8	2.4463	1.5264	2.5007	2.9682	3.9175	2.7632	2.5168		3.4179	2.6857	1.0895	3.4592	2.7997	1.0900	2.7461	1.0892	2.7271	3.4472
H9	2.0965	2.7563	4.0835	1.0927	1.7694	4.8524	2.6857	3.4179		1.7757	3.9371	2.8099	3.7317	4.3148	2.2265	3.0726	4.5574	4.1991
H10	2.0965	2.7563	4.0835	1.0927	1.7694	4.8524	3.4179	2.6857	1.7757		2.8099	3.9371	4.3148	3.7317	3.0726	2.2265	4.1991	4.5574
H11	2.6391	2.1553	2.7538	3.2124	3.9609	3.1361	3.4592	1.0895	3.9371	2.8099		4.2828	3.8015	1.7705	3.7348	1.7706	2.5292	3.7368
H12	2.6391	2.1553	2.7538	3.2124	3.9609	3.1361	1.0895	3.4592	2.8099	3.9371	4.2828		1.7705	3.8015	1.7706	3.7348	3.7368	2.5292
H13	3.3798	2.1589	2.7228	3.9978	4.9763	2.5346	1.0900	2.7997	3.7317	4.3148	3.8015	1.7705		2.6423	1.7583	3.1247	3.7320	3.0429
H14	3.3798	2.1589	2.7228	3.9978	4.9763	2.5346	2.7997	1.0900	4.3148	3.7317	1.7705	3.8015	2.6423		3.1247	1.7583	3.0429	3.7320
H15	2.8056	2.1809	3.4626	2.7815	3.7826	3.7542	1.0892	2.7461	2.2265	3.0726	3.7348	1.7706	1.7583	3.1247		2.5250	4.2999	3.7454
H16	2.8056	2.1809	3.4626	2.7815	3.7826	3.7542	2.7461	1.0892	3.0726	2.2265	1.7706	3.7348	3.1247	1.7583	2.5250		3.7454	4.2999
H17	2.5425	2.1500	1.0889	3.8941	4.3923	1.7734	3.4472	2.7271	4.5574	4.1991	2.5292	3.7368	3.7320	3.0429	4.2999	3.7454		1.7667
H18	2.5425	2.1500	1.0889	3.8941	4.3923	1.7734	2.7271	3.4472	4.1991	4.5574	3.7368	2.5292	3.0429	3.7320	3.7454	4.2999	1.7667

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	102.970	O1	C2	C7	111.016
O1	C2	C8	111.016	O1	C4	H5	105.719
O1	C4	H9	112.612	O1	C4	H10	112.612
C2	O1	C4	116.459	C2	C3	H6	110.808
C2	C3	H17	109.790	C2	C3	H18	109.790
C2	C7	H12	109.829	C2	C7	H13	110.087
C2	C7	H15	111.893	C2	C8	H11	109.829
C2	C8	H14	110.087	C2	C8	H16	111.893
C3	C2	C7	110.257	C3	C2	C8	110.257
H5	C4	H9	108.516	H5	C4	H10	108.516
H6	C3	H17	108.984	H6	C3	H18	108.984
C7	C2	C8	111.054	H9	C4	H10	108.689
H11	C8	H14	108.651	H11	C8	H16	108.715
H12	C7	H13	108.651	H12	C7	H15	108.715
H13	C7	H15	107.582	H14	C8	H16	107.582
H17	C3	H18	108.440

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G**

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: MP2/6-31G**

States and conformations

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