CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-272.263422
Energy at 298.15K	-272.276816
HF Energy	-271.208288
Nuclear repulsion energy	272.249069

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3208	3030	28.06
2	A	3203	3026	23.58
3	A	3199	3021	4.77
4	A	3196	3019	28.24
5	A	3106	2934	2.98
6	A	3103	2930	14.61
7	A	3072	2901	37.48
8	A	1551	1464	10.94
9	A	1546	1460	5.42
10	A	1526	1441	2.60
11	A	1512	1428	0.56
12	A	1496	1413	0.17
13	A	1433	1354	11.28
14	A	1412	1334	18.15
15	A	1313	1240	10.69
16	A	1264	1194	106.65
17	A	1222	1154	2.41
18	A	1150	1086	74.21
19	A	1053	995	1.54
20	A	943	890	0.28
21	A	896	847	12.77
22	A	748	706	3.97
23	A	510	481	1.51
24	A	411	388	0.49
25	A	370	349	1.06
26	A	299	283	0.48
27	A	260	246	0.33
28	A	3207	3029	16.81
29	A	3201	3023	1.48
30	A	3195	3018	1.23
31	A	3146	2971	43.60
32	A	3100	2928	7.68
33	A	1539	1453	1.31
34	A	1520	1436	4.06
35	A	1508	1424	0.10
36	A	1495	1412	0.01
37	A	1407	1329	20.76
38	A	1282	1211	16.97
39	A	1196	1130	1.46
40	A	1049	990	1.65
41	A	959	906	0.06
42	A	931	879	0.05
43	A	457	431	5.23
44	A	344	325	0.87
45	A	300	283	1.82
46	A	245	231	1.12
47	A	179	169	1.00
48	A	42	40	2.47

Unscaled Zero Point Vibrational Energy (zpe) 36649.9 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 34615.8 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(2df,p)

A	B	C
0.14712	0.09233	0.09214

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.797	-0.795	0.000
C2	0.000	0.391	0.000
C3	-1.038	1.505	0.000
C4	-0.092	-2.015	0.000
H5	-0.847	-2.801	0.000
H6	-0.558	2.485	0.000
C7	0.863	0.480	1.257
C8	0.863	0.480	-1.257
H9	0.535	-2.140	0.889
H10	0.535	-2.140	-0.889
H11	0.245	0.333	-2.145
H12	0.245	0.333	2.145
H13	1.331	1.464	1.319
H14	1.331	1.464	-1.319
H15	1.661	-0.264	1.260
H16	1.661	-0.264	-1.260
H17	-1.671	1.421	-0.884
H18	-1.671	1.421	0.884

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4291	2.3123	1.4092	2.0068	3.2883	2.4419	2.4419	2.0915	2.0915	2.6382	2.6382	3.3727	3.3727	2.8134	2.8134	2.5411	2.5411
C2	1.4291		1.5223	2.4080	3.3027	2.1663	1.5277	1.5277	2.7359	2.7359	2.1599	2.1599	2.1597	2.1597	2.1858	2.1858	2.1531	2.1531
C3	2.3123	1.5223		3.6447	4.3102	1.0912	2.4991	2.4991	4.0683	4.0683	2.7607	2.7607	2.7123	2.7123	3.4645	3.4645	1.0909	1.0909
C4	1.4092	2.4080	3.6447		1.0898	4.5236	2.9526	2.9526	1.0948	1.0948	3.1981	3.1981	3.9838	3.9838	2.7802	2.7802	3.8838	3.8838
H5	2.0068	3.3027	4.3102	1.0898		5.2936	3.9076	3.9076	1.7706	1.7706	3.9517	3.9517	4.9676	4.9676	3.7838	3.7838	4.3921	4.3921
H6	3.2883	2.1663	1.0912	4.5236	5.2936		2.7601	2.7601	4.8346	4.8346	3.1426	3.1426	2.5199	2.5199	3.7504	3.7504	1.7757	1.7757
C7	2.4419	1.5277	2.4991	2.9526	3.9076	2.7601		2.5149	2.6664	3.4031	3.4614	1.0916	1.0918	2.7977	1.0910	2.7440	3.4491	2.7292
C8	2.4419	1.5277	2.4991	2.9526	3.9076	2.7601	2.5149		3.4031	2.6664	1.0916	3.4614	2.7977	1.0918	2.7440	1.0910	2.7292	3.4491
H9	2.0915	2.7359	4.0683	1.0948	1.7706	4.8346	2.6664	3.4031		1.7779	3.9252	2.7891	3.7166	4.3016	2.2202	3.0678	4.5493	4.1895
H10	2.0915	2.7359	4.0683	1.0948	1.7706	4.8346	3.4031	2.6664	1.7779		2.7891	3.9252	4.3016	3.7166	3.0678	2.2202	4.1895	4.5493
H11	2.6382	2.1599	2.7607	3.1981	3.9517	3.1426	3.4614	1.0916	3.9252	2.7891		4.2903	3.8029	1.7726	3.7363	1.7732	2.5391	3.7463
H12	2.6382	2.1599	2.7607	3.1981	3.9517	3.1426	1.0916	3.4614	2.7891	3.9252	4.2903		1.7726	3.8029	1.7732	3.7363	3.7463	2.5391
H13	3.3727	2.1597	2.7123	3.9838	4.9676	2.5199	1.0918	2.7977	3.7166	4.3016	3.8029	1.7726		2.6385	1.7601	3.1224	3.7248	3.0344
H14	3.3727	2.1597	2.7123	3.9838	4.9676	2.5199	2.7977	1.0918	4.3016	3.7166	1.7726	3.8029	2.6385		3.1224	1.7601	3.0344	3.7248
H15	2.8134	2.1858	3.4645	2.7802	3.7838	3.7504	1.0910	2.7440	2.2202	3.0678	3.7363	1.7732	1.7601	3.1224		2.5209	4.3064	3.7533
H16	2.8134	2.1858	3.4645	2.7802	3.7838	3.7504	2.7440	1.0910	3.0678	2.2202	1.7732	3.7363	3.1224	1.7601	2.5209		3.7533	4.3064
H17	2.5411	2.1531	1.0909	3.8838	4.3921	1.7757	3.4491	2.7292	4.5493	4.1895	2.5391	3.7463	3.7248	3.0344	4.3064	3.7533		1.7686
H18	2.5411	2.1531	1.0909	3.8838	4.3921	1.7757	2.7292	3.4491	4.1895	4.5493	3.7463	2.5391	3.0344	3.7248	3.7533	4.3064	1.7686

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	103.110	O1	C2	C7	111.304
O1	C2	C8	111.304	O1	C4	H5	106.137
O1	C4	H9	112.682	O1	C4	H10	112.682
C2	O1	C4	116.066	C2	C3	H6	110.890
C2	C3	H17	109.862	C2	C3	H18	109.862
C2	C7	H12	109.984	C2	C7	H13	109.956
C2	C7	H15	112.092	C2	C8	H11	109.984
C2	C8	H14	109.956	C2	C8	H16	112.092
C3	C2	C7	110.044	C3	C2	C8	110.044
H5	C4	H9	108.285	H5	C4	H10	108.285
H6	C3	H17	108.930	H6	C3	H18	108.930
C7	C2	C8	110.787	H9	C4	H10	108.577
H11	C8	H14	108.555	H11	C8	H16	108.674
H12	C7	H13	108.555	H12	C7	H15	108.674
H13	C7	H15	107.482	H14	C8	H16	107.482
H17	C3	H18	108.313

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G(2df,p)

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(2df,p)

States and conformations

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