CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-270.264752
Energy at 298.15K	-270.278133
HF Energy	-269.680126
Nuclear repulsion energy	267.564500

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3020	41.14
2	A	3167	3013	20.22
3	A	3165	3011	10.72
4	A	3159	3006	44.77
5	A	3091	2941	5.27
6	A	3085	2935	16.25
7	A	3061	2912	27.96
8	A	1621	1542	16.49
9	A	1616	1537	6.76
10	A	1598	1521	3.06
11	A	1588	1511	1.29
12	A	1535	1460	3.57
13	A	1496	1423	4.80
14	A	1470	1399	13.69
15	A	1320	1256	18.72
16	A	1291	1228	63.99
17	A	1211	1152	7.75
18	A	1105	1051	10.98
19	A	1061	1009	57.01
20	A	950	904	0.15
21	A	845	804	6.74
22	A	705	670	3.30
23	A	502	477	2.24
24	A	401	382	0.90
25	A	371	353	1.04
26	A	287	273	0.93
27	A	257	245	0.73
28	A	3176	3022	23.41
29	A	3166	3012	4.51
30	A	3156	3002	0.18
31	A	3115	2963	59.79
32	A	3082	2932	6.02
33	A	1606	1528	0.15
34	A	1592	1515	5.78
35	A	1585	1508	0.00
36	A	1575	1499	0.01
37	A	1470	1398	15.41
38	A	1305	1242	24.03
39	A	1184	1127	0.41
40	A	1094	1041	2.31
41	A	1018	969	0.00
42	A	940	894	0.54
43	A	443	422	5.45
44	A	346	329	2.93
45	A	286	273	1.57
46	A	242	230	0.74
47	A	196	186	2.53
48	A	60	57	4.01

Unscaled Zero Point Vibrational Energy (zpe) 36884.8 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 35088.5 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 MP2/3-21G*

A	B	C
0.14293	0.08876	0.08817

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

Geometric Data calculated at MP2/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.799	-0.835	0.000
C2	0.000	0.418	0.000
C3	-1.104	1.492	0.000
C4	-0.018	-2.079	0.000
H5	-0.763	-2.878	0.000
H6	-0.666	2.496	0.000
C7	0.863	0.529	1.274
C8	0.863	0.529	-1.274
H9	0.614	-2.182	0.891
H10	0.614	-2.182	-0.891
H11	0.231	0.356	-2.151
H12	0.231	0.356	2.151
H13	1.302	1.530	1.337
H14	1.302	1.530	-1.337
H15	1.677	-0.204	1.271
H16	1.677	-0.204	-1.271
H17	-1.728	1.363	-0.889
H18	-1.728	1.363	0.889

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4860	2.3470	1.4695	2.0441	3.3331	2.4987	2.4987	2.1456	2.1456	2.6654	2.6654	3.4338	3.4338	2.8540	2.8540	2.5463	2.5463
C2	1.4860		1.5401	2.4978	3.3839	2.1814	1.5428	1.5428	2.8163	2.8163	2.1642	2.1642	2.1718	2.1718	2.1948	2.1948	2.1609	2.1609
C3	2.3470	1.5401		3.7333	4.3842	1.0949	2.5339	2.5339	4.1526	4.1526	2.7746	2.7746	2.7520	2.7520	3.4970	3.4970	1.0940	1.0940
C4	1.4695	2.4978	3.7333		1.0925	4.6208	3.0332	3.0332	1.0967	1.0967	3.2588	3.2588	4.0689	4.0689	2.8296	2.8296	3.9454	3.9454
H5	2.0441	3.3839	4.3842	1.0925		5.3751	3.9842	3.9842	1.7813	1.7813	4.0094	4.0094	5.0482	5.0482	3.8370	3.8370	4.4399	4.4399
H6	3.3331	2.1814	1.0949	4.6208	5.3751		2.7982	2.7982	4.9306	4.9306	3.1635	3.1635	2.5668	2.5668	3.7940	3.7940	1.7897	1.7897
C7	2.4987	1.5428	2.5339	3.0332	3.9842	2.7982		2.5481	2.7488	3.4779	3.4872	1.0949	1.0953	2.8304	1.0952	2.7711	3.4771	2.7496
C8	2.4987	1.5428	2.5339	3.0332	3.9842	2.7982	2.5481		3.4779	2.7488	1.0949	3.4872	2.8304	1.0953	2.7711	1.0952	2.7496	3.4771
H9	2.1456	2.8163	4.1526	1.0967	1.7813	4.9306	2.7488	3.4779		1.7817	3.9801	2.8594	3.8016	4.3835	2.2779	3.1176	4.6064	4.2487
H10	2.1456	2.8163	4.1526	1.0967	1.7813	4.9306	3.4779	2.7488	1.7817		2.8594	3.9801	4.3835	3.8016	3.1176	2.2779	4.2487	4.6064
H11	2.6654	2.1642	2.7746	3.2588	4.0094	3.1635	3.4872	1.0949	3.9801	2.8594		4.3019	3.8326	1.7858	3.7576	1.7833	2.5385	3.7539
H12	2.6654	2.1642	2.7746	3.2588	4.0094	3.1635	1.0949	3.4872	2.8594	3.9801	4.3019		1.7858	3.8326	1.7833	3.7576	3.7539	2.5385
H13	3.4338	2.1718	2.7520	4.0689	5.0482	2.5668	1.0953	2.8304	3.8016	4.3835	3.8326	1.7858		2.6731	1.7756	3.1544	3.7631	3.0674
H14	3.4338	2.1718	2.7520	4.0689	5.0482	2.5668	2.8304	1.0953	4.3835	3.8016	1.7858	3.8326	2.6731		3.1544	1.7756	3.0674	3.7631
H15	2.8540	2.1948	3.4970	2.8296	3.8370	3.7940	1.0952	2.7711	2.2779	3.1176	3.7576	1.7833	1.7756	3.1544		2.5429	4.3267	3.7683
H16	2.8540	2.1948	3.4970	2.8296	3.8370	3.7940	2.7711	1.0952	3.1176	2.2779	1.7833	3.7576	3.1544	1.7756	2.5429		3.7683	4.3267
H17	2.5463	2.1609	1.0940	3.9454	4.4399	1.7897	3.4771	2.7496	4.6064	4.2487	2.5385	3.7539	3.7631	3.0674	4.3267	3.7683		1.7777
H18	2.5463	2.1609	1.0940	3.9454	4.4399	1.7897	2.7496	3.4771	4.2487	4.6064	3.7539	2.5385	3.0674	3.7631	3.7683	4.3267	1.7777

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	101.700	O1	C2	C7	111.159
O1	C2	C8	111.159	O1	C4	H5	104.895
O1	C4	H9	112.656	O1	C4	H10	112.656
C2	O1	C4	115.371	C2	C3	H6	110.622
C2	C3	H17	109.065	C2	C3	H18	109.065
C2	C7	H12	109.085	C2	C7	H13	109.660
C2	C7	H15	111.478	C2	C8	H11	109.085
C2	C8	H14	109.660	C2	C8	H16	111.478
C3	C2	C7	110.556	C3	C2	C8	110.556
H5	C4	H9	108.912	H5	C4	H10	108.912
H6	C3	H17	109.691	H6	C3	H18	109.691
C7	C2	C8	111.339	H9	C4	H10	108.653
H11	C8	H14	109.247	H11	C8	H16	109.027
H12	C7	H13	109.247	H12	C7	H15	109.027
H13	C7	H15	108.311	H14	C8	H16	108.311
H17	C3	H18	108.673

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: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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