CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-272.237509
Energy at 298.15K	-272.251857
HF Energy	-271.228459
Nuclear repulsion energy	271.949862

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=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3187	3018	31.46
2	A	3182	3014	37.71
3	A	3176	3008	32.72
4	A	3171	3003	23.82
5	A	3085	2922	3.33
6	A	3080	2917	23.77
7	A	3055	2893	42.76
8	A	1564	1481	17.78
9	A	1557	1475	6.87
10	A	1539	1458	3.19
11	A	1523	1443	1.55
12	A	1510	1430	0.35
13	A	1454	1378	15.46
14	A	1432	1357	26.80
15	A	1324	1254	10.05
16	A	1273	1206	97.74
17	A	1230	1165	1.69
18	A	1148	1087	83.89
19	A	1065	1009	2.59
20	A	954	904	0.13
21	A	899	851	14.71
22	A	752	712	4.81
23	A	515	488	1.60
24	A	424	402	0.55
25	A	379	359	0.98
26	A	309	292	0.56
27	A	265	251	0.46
28	A	3181	3012	26.75
29	A	3174	3006	1.52
30	A	3168	3000	2.05
31	A	3127	2962	58.06
32	A	3077	2914	12.64
33	A	1551	1469	1.18
34	A	1533	1452	8.14
35	A	1518	1438	0.10
36	A	1506	1426	0.06
37	A	1429	1353	30.80
38	A	1298	1229	17.15
39	A	1201	1138	1.54
40	A	1060	1004	2.02
41	A	974	922	0.05
42	A	943	893	0.01
43	A	469	444	6.46
44	A	354	335	0.98
45	A	305	289	2.19
46	A	246	233	1.33
47	A	180	171	1.30

Unscaled Zero Point Vibrational Energy (zpe) 36673.8 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 34733.7 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=FULL/6-311G*

A	B	C
0.14704	0.09201	0.09186

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.791	-0.800	0.000
C2	0.000	0.395	0.000
C3	-1.045	1.501	0.000
C4	-0.082	-2.022	0.000
H5	-0.841	-2.804	0.000
H6	-0.574	2.487	0.000
C7	0.861	0.486	1.258
C8	0.861	0.486	-1.258
H9	0.542	-2.144	0.891
H10	0.542	-2.144	-0.891
H11	0.241	0.322	-2.143
H12	0.241	0.322	2.143
H13	1.318	1.476	1.334
H14	1.318	1.476	-1.334
H15	1.669	-0.248	1.257
H16	1.669	-0.248	-1.257
H17	-1.680	1.411	-0.885
H18	-1.680	1.411	0.885

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4339	2.3153	1.4124	2.0044	3.2943	2.4429	2.4429	2.0924	2.0924	2.6303	2.6303	3.3781	3.3781	2.8176	2.8176	2.5420	2.5420
C2	1.4339		1.5215	2.4187	3.3082	2.1687	1.5269	1.5269	2.7453	2.7453	2.1578	2.1578	2.1643	2.1643	2.1865	2.1865	2.1530	2.1530
C3	2.3153	1.5215		3.6521	4.3100	1.0927	2.4990	2.4990	4.0743	4.0743	2.7638	2.7638	2.7139	2.7139	3.4654	3.4654	1.0922	1.0922
C4	1.4124	2.4187	3.6521		1.0895	4.5354	2.9603	2.9603	1.0953	1.0953	3.1923	3.1923	3.9972	3.9972	2.7916	2.7916	3.8883	3.8883
H5	2.0044	3.3082	4.3100	1.0895		5.2977	3.9122	3.9122	1.7730	1.7730	3.9415	3.9415	4.9761	4.9761	3.7962	3.7962	4.3880	4.3880
H6	3.2943	2.1687	1.0927	4.5354	5.2977		2.7646	2.7646	4.8460	4.8460	3.1535	3.1535	2.5260	2.5260	3.7542	3.7542	1.7782	1.7782
C7	2.4429	1.5269	2.4990	2.9603	3.9122	2.7646		2.5155	2.6747	3.4116	3.4607	1.0930	1.0931	2.8114	1.0923	2.7419	3.4495	2.7291
C8	2.4429	1.5269	2.4990	2.9603	3.9122	2.7646	2.5155		3.4116	2.6747	1.0930	3.4607	2.8114	1.0931	2.7419	1.0923	2.7291	3.4495
H9	2.0924	2.7453	4.0743	1.0953	1.7730	4.8460	2.6747	3.4116		1.7830	3.9216	2.7815	3.7287	4.3196	2.2352	3.0788	4.5529	4.1921
H10	2.0924	2.7453	4.0743	1.0953	1.7730	4.8460	3.4116	2.6747	1.7830		2.7815	3.9216	4.3196	3.7287	3.0788	2.2352	4.1921	4.5529
H11	2.6303	2.1578	2.7638	3.1923	3.9415	3.1535	3.4607	1.0930	3.9216	2.7815		4.2861	3.8183	1.7741	3.7316	1.7744	2.5416	3.7475
H12	2.6303	2.1578	2.7638	3.1923	3.9415	3.1535	1.0930	3.4607	2.7815	3.9216	4.2861		1.7741	3.8183	1.7744	3.7316	3.7475	2.5416
H13	3.3781	2.1643	2.7139	3.9972	4.9761	2.5260	1.0931	2.8114	3.7287	4.3196	3.8183	1.7741		2.6672	1.7617	3.1321	3.7298	3.0319
H14	3.3781	2.1643	2.7139	3.9972	4.9761	2.5260	2.8114	1.0931	4.3196	3.7287	1.7741	3.8183	2.6672		3.1321	1.7617	3.0319	3.7298
H15	2.8176	2.1865	3.4654	2.7916	3.7962	3.7542	1.0923	2.7419	2.2352	3.0788	3.7316	1.7744	1.7617	3.1321		2.5143	4.3075	3.7558
H16	2.8176	2.1865	3.4654	2.7916	3.7962	3.7542	2.7419	1.0923	3.0788	2.2352	1.7744	3.7316	3.1321	1.7617	2.5143		3.7558	4.3075
H17	2.5420	2.1530	1.0922	3.8883	4.3880	1.7782	3.4495	2.7291	4.5529	4.1921	2.5416	3.7475	3.7298	3.0319	4.3075	3.7558		1.7694
H18	2.5420	2.1530	1.0922	3.8883	4.3880	1.7782	2.7291	3.4495	4.1921	4.5529	3.7475	2.5416	3.0319	3.7298	3.7558	4.3075	1.7694

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	103.103	O1	C2	C7	111.153
O1	C2	C8	111.153	O1	C4	H5	105.755
O1	C4	H9	112.491	O1	C4	H10	112.491
C2	O1	C4	116.370	C2	C3	H6	111.053
C2	C3	H17	109.825	C2	C3	H18	109.825
C2	C7	H12	109.795	C2	C7	H13	110.302
C2	C7	H15	112.127	C2	C8	H11	109.795
C2	C8	H14	110.302	C2	C8	H16	112.127
C3	C2	C7	110.127	C3	C2	C8	110.127
H5	C4	H9	108.482	H5	C4	H10	108.482
H6	C3	H17	108.945	H6	C3	H18	108.945
C7	C2	C8	110.923	H9	C4	H10	108.956
H11	C8	H14	108.495	H11	C8	H16	108.578
H12	C7	H13	108.495	H12	C7	H15	108.578
H13	C7	H15	107.443	H14	C8	H16	107.443
H17	C3	H18	108.191

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=FULL/6-311G*

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=FULL/6-311G*

States and conformations

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