CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-50.580944
Energy at 298.15K	-50.593982
HF Energy	-49.997563
Nuclear repulsion energy	152.395690

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3117	3043	34.38
2	A	3083	3009	60.17
3	A	3077	3003	57.24
4	A	3068	2994	42.47
5	A	2972	2901	9.08
6	A	2966	2895	51.32
7	A	2956	2885	37.53
8	A	1542	1505	16.26
9	A	1537	1500	10.17
10	A	1526	1489	0.99
11	A	1509	1473	1.98
12	A	1480	1445	0.72
13	A	1451	1416	7.56
14	A	1428	1394	16.20
15	A	1310	1279	13.35
16	A	1238	1208	59.83
17	A	1183	1155	5.63
18	A	1067	1041	10.86
19	A	1023	998	74.48
20	A	938	916	0.79
21	A	824	805	10.30
22	A	686	670	8.26
23	A	488	476	2.22
24	A	394	385	0.77
25	A	355	346	1.01
26	A	278	271	1.27
27	A	233	228	0.43
28	A	3092	3018	42.64
29	A	3078	3004	4.63
30	A	3065	2992	17.80
31	A	3052	2979	55.21
32	A	2962	2891	23.68
33	A	1535	1498	0.03
34	A	1518	1481	7.09
35	A	1506	1470	0.08
36	A	1500	1464	0.03
37	A	1427	1393	17.66
38	A	1285	1255	23.20
39	A	1142	1115	1.76
40	A	1052	1027	3.27
41	A	970	947	0.09
42	A	925	903	0.20
43	A	437	427	8.80
44	A	332	324	2.52
45	A	263	257	2.36
46	A	205	200	2.29
47	A	146	143	0.39
48	A	23	23	5.49

Unscaled Zero Point Vibrational Energy (zpe) 35623.1 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 34768.1 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 MP2/CEP-121G

A	B	C
0.13994	0.08639	0.08609

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.822	-0.828	0.000
C2	0.000	0.441	0.000
C3	-1.098	1.538	0.000
C4	-0.074	-2.107	0.000
H5	-0.855	-2.879	0.000
H6	-0.638	2.543	0.000
C7	0.871	0.517	1.291
C8	0.871	0.517	-1.291
H9	0.551	-2.215	0.904
H10	0.551	-2.215	-0.904
H11	0.235	0.348	-2.176
H12	0.235	0.348	2.176
H13	1.339	1.514	1.372
H14	1.339	1.514	-1.372
H15	1.679	-0.235	1.283
H16	1.679	-0.235	-1.283
H17	-1.731	1.430	-0.895
H18	-1.731	1.430	0.895

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.5121	2.3829	1.4812	2.0505	3.3763	2.5178	2.5178	2.1500	2.1500	2.6896	2.6896	3.4691	3.4691	2.8723	2.8723	2.5944	2.5944
C2	1.5121		1.5522	2.5493	3.4279	2.1967	1.5588	1.5588	2.8588	2.8588	2.1903	2.1903	2.1967	2.1967	2.2183	2.2183	2.1855	2.1855
C3	2.3829	1.5522		3.7866	4.4238	1.1046	2.5660	2.5660	4.1976	4.1976	2.8152	2.8152	2.7963	2.7963	3.5353	3.5353	1.1019	1.1019
C4	1.4812	2.5493	3.7866		1.0974	4.6843	3.0731	3.0731	1.1041	1.1041	3.2953	3.2953	4.1219	4.1219	2.8681	2.8681	4.0077	4.0077
H5	2.0505	3.4279	4.4238	1.0974		5.4260	4.0214	4.0214	1.7983	1.7983	4.0415	4.0415	5.0977	5.0977	3.8802	3.8802	4.4875	4.4875
H6	3.3763	2.1967	1.1046	4.6843	5.4260		2.8371	2.8371	4.9865	4.9865	3.2113	3.2113	2.6174	2.6174	3.8379	3.8379	1.7980	1.7980
C7	2.5178	1.5588	2.5660	3.0731	4.0214	2.8371		2.5814	2.7770	3.5181	3.5283	1.1029	1.1044	2.8815	1.1033	2.8002	3.5188	2.7856
C8	2.5178	1.5588	2.5660	3.0731	4.0214	2.8371	2.5814		3.5181	2.7770	1.1029	3.5283	2.8815	1.1044	2.8002	1.1033	2.7856	3.5188
H9	2.1500	2.8588	4.1976	1.1041	1.7983	4.9865	2.7770	3.5181		1.8073	4.0189	2.8787	3.8393	4.4384	2.3100	3.1581	4.6615	4.3004
H10	2.1500	2.8588	4.1976	1.1041	1.7983	4.9865	3.5181	2.7770	1.8073		2.8787	4.0189	4.4384	3.8393	3.1581	2.3100	4.3004	4.6615
H11	2.6896	2.1903	2.8152	3.2953	4.0415	3.2113	3.5283	1.1029	4.0189	2.8787		4.3515	3.8941	1.7953	3.7932	1.7951	2.5833	3.8033
H12	2.6896	2.1903	2.8152	3.2953	4.0415	3.2113	1.1029	3.5283	2.8787	4.0189	4.3515		1.7953	3.8941	1.7951	3.7932	3.8033	2.5833
H13	3.4691	2.1967	2.7963	4.1219	5.0977	2.6174	1.1044	2.8815	3.8393	4.4384	3.8941	1.7953		2.7441	1.7833	3.1971	3.8171	3.1075
H14	3.4691	2.1967	2.7963	4.1219	5.0977	2.6174	2.8815	1.1044	4.4384	3.8393	1.7953	3.8941	2.7441		3.1971	1.7833	3.1075	3.8171
H15	2.8723	2.2183	3.5353	2.8681	3.8802	3.8379	1.1033	2.8002	2.3100	3.1581	3.7932	1.7951	1.7833	3.1971		2.5660	4.3752	3.8142
H16	2.8723	2.2183	3.5353	2.8681	3.8802	3.8379	2.8002	1.1033	3.1581	2.3100	1.7951	3.7932	3.1971	1.7833	2.5660		3.8142	4.3752
H17	2.5944	2.1855	1.1019	4.0077	4.4875	1.7980	3.5188	2.7856	4.6615	4.3004	2.5833	3.8033	3.8171	3.1075	4.3752	3.8142		1.7906
H18	2.5944	2.1855	1.1019	4.0077	4.4875	1.7980	2.7856	3.5188	4.3004	4.6615	3.8033	2.5833	3.1075	3.8171	3.8142	4.3752	1.7906

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	102.083	O1	C2	C7	110.138
O1	C2	C8	110.138	O1	C4	H5	104.362
O1	C4	H9	111.695	O1	C4	H10	111.695
C2	O1	C4	116.787	C2	C3	H6	110.421
C2	C3	H17	109.699	C2	C3	H18	109.699
C2	C7	H12	109.562	C2	C7	H13	109.973
C2	C7	H15	111.732	C2	C8	H11	109.562
C2	C8	H14	109.973	C2	C8	H16	111.732
C3	C2	C7	111.144	C3	C2	C8	111.144
H5	C4	H9	109.539	H5	C4	H10	109.539
H6	C3	H17	109.152	H6	C3	H18	109.152
C7	C2	C8	111.788	H9	C4	H10	109.858
H11	C8	H14	108.850	H11	C8	H16	108.907
H12	C7	H13	108.850	H12	C7	H15	108.907
H13	C7	H15	107.755	H14	C8	H16	107.755
H17	C3	H18	108.687

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/CEP-121G

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/CEP-121G

States and conformations

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