CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G*

	hartrees
Energy at 0K	-50.903785
Energy at 298.15K	-50.918027
HF Energy	-50.105878
Nuclear repulsion energy	154.651854

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-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	3033	54.69
2	A	3195	3033	52.50
3	A	3193	3031	33.14
4	A	3187	3026	14.22
5	A	3186	3025	3.56
6	A	3183	3022	53.66
7	A	3180	3019	3.09
8	A	3147	2988	69.34
9	A	3086	2930	7.55
10	A	3083	2927	35.90
11	A	3080	2924	19.67
12	A	3063	2908	53.02
13	A	1549	1471	12.20
14	A	1538	1460	2.00
15	A	1537	1459	7.00
16	A	1525	1448	1.78
17	A	1521	1444	4.54
18	A	1512	1436	1.76
19	A	1508	1431	0.03
20	A	1498	1422	0.03
21	A	1496	1420	0.63
22	A	1448	1375	12.97
23	A	1434	1362	22.38
24	A	1427	1355	25.74
25	A	1319	1252	10.52
26	A	1295	1230	21.47
27	A	1261	1197	106.74
28	A	1214	1152	2.06
29	A	1181	1121	1.28
30	A	1127	1070	83.86
31	A	1064	1010	4.19
32	A	1060	1006	1.69
33	A	971	922	0.12
34	A	952	904	0.35
35	A	941	893	0.11
36	A	890	845	15.00
37	A	738	700	6.05
38	A	505	480	1.37
39	A	455	432	6.45
40	A	415	394	0.61
41	A	370	352	1.37
42	A	346	329	1.02
43	A	304	288	1.78
44	A	299	284	1.25
45	A	264	251	0.40
46	A	251	239	1.48
47	A	189	179	1.47

Unscaled Zero Point Vibrational Energy (zpe) 36589.1 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 34737.7 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/CEP-31G*

A	B	C
0.14359	0.09005	0.08978

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

Geometric Data calculated at MP2/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.776	0.002	-0.849
C2	-0.402	-0.000	0.007
C3	-1.559	-0.020	-1.007
C4	2.037	0.001	-0.172
H5	2.796	0.018	-0.971
H6	-2.534	-0.021	-0.488
C7	-0.450	-1.263	0.893
C8	-0.471	1.280	0.867
H9	2.184	-0.909	0.440
H10	2.173	0.895	0.466
H11	-0.345	2.171	0.225
H12	-0.307	-2.165	0.271
H13	-1.433	-1.332	1.394
H14	-1.453	1.342	1.368
H15	0.324	-1.247	1.680
H16	0.305	1.295	1.652
H17	-1.498	0.869	-1.659
H18	-1.486	-0.922	-1.639

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4551	2.3401	1.4320	2.0238	3.3292	2.4775	2.4761	2.1158	2.1164	2.6668	2.6688	3.4183	3.4177	2.8565	2.8540	2.5648	2.5677
C2	1.4551		1.5388	2.4455	3.3433	2.1892	1.5441	1.5442	2.7752	2.7639	2.1825	2.1829	2.1819	2.1825	2.2094	2.2097	2.1753	2.1757
C3	2.3401	1.5388		3.6923	4.3550	1.1043	2.5273	2.5271	4.1109	4.1150	2.7909	2.7932	2.7387	2.7403	3.5032	3.5033	1.1037	1.1037
C4	1.4320	2.4455	3.6923		1.1017	4.5824	2.9868	3.0010	1.1066	1.1066	3.2467	3.2228	4.0336	4.0444	2.8149	2.8283	3.9327	3.9269
H5	2.0238	3.3433	4.3550	1.1017		5.3515	3.9561	3.9548	1.7954	1.7954	3.9912	3.9919	5.0291	5.0280	3.8389	3.8356	4.4313	4.4343
H6	3.3292	2.1892	1.1043	4.5824	5.3515		2.7920	2.7903	4.8903	4.8889	3.1782	3.1831	2.5442	2.5441	3.7911	3.7908	1.7983	1.7983
C7	2.4775	1.5441	2.5273	2.9868	3.9561	2.7920		2.5441	2.6967	3.4234	3.5001	1.1047	1.1049	2.8325	1.1039	2.7730	3.4868	2.7571
C8	2.4761	1.5442	2.5271	3.0010	3.9548	2.7903	2.5441		3.4680	2.7012	1.1047	3.5004	2.8333	1.1050	2.7714	1.1039	2.7577	3.4870
H9	2.1158	2.7752	4.1109	1.1066	1.7954	4.8903	2.6967	3.4680		1.8044	3.9914	2.7956	3.7647	4.3779	2.2614	3.1396	4.5968	4.2186
H10	2.1164	2.7639	4.1150	1.1066	1.7954	4.8889	3.4234	2.7012	1.8044		2.8328	3.9437	4.3380	3.7632	3.0789	2.2477	4.2419	4.5956
H11	2.6668	2.1825	2.7909	3.2467	3.9912	3.1782	3.5001	1.1047	3.9914	2.8328		4.3361	3.8493	1.7949	3.7744	1.7963	2.5639	3.7867
H12	2.6688	2.1829	2.7932	3.2228	3.9919	3.1831	1.1047	3.5004	2.7956	3.9437	4.3361		1.7947	3.8496	1.7964	3.7751	3.7876	2.5656
H13	3.4183	2.1819	2.7387	4.0336	5.0291	2.5442	1.1049	2.8333	3.7647	4.3380	3.8493	1.7947		2.6746	1.7819	3.1601	3.7636	3.0605
H14	3.4177	2.1825	2.7403	4.0444	5.0280	2.5441	2.8325	1.1050	4.3779	3.7632	1.7949	3.8496	2.6746		3.1561	1.7819	3.0644	3.7645
H15	2.8565	2.2094	3.5032	2.8149	3.8389	3.7911	1.1039	2.7714	2.2614	3.0789	3.7744	1.7964	1.7819	3.1561		2.5418	4.3527	3.7944
H16	2.8540	2.2097	3.5033	2.8283	3.8356	3.7908	2.7730	1.1039	3.1396	2.2477	1.7963	3.7751	3.1601	1.7819	2.5418		3.7941	4.3532
H17	2.5648	2.1753	1.1037	3.9327	4.4313	1.7983	3.4868	2.7577	4.5968	4.2419	2.5639	3.7876	3.7636	3.0644	4.3527	3.7941		1.7907
H18	2.5677	2.1757	1.1037	3.9269	4.4343	1.7983	2.7571	3.4870	4.2186	4.5956	3.7867	2.5656	3.0605	3.7645	3.7944	4.3532	1.7907

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	102.785	O1	C2	C7	111.358
O1	C2	C8	111.254	O1	C4	H5	105.277
O1	C4	H9	112.273	O1	C4	H10	112.322
C2	O1	C4	115.777	C2	C3	H6	110.770
C2	C3	H17	109.721	C2	C3	H18	109.746
C2	C7	H12	109.892	C2	C7	H13	109.798
C2	C7	H15	112.028	C2	C8	H11	109.847
C2	C8	H14	109.831	C2	C8	H16	112.040
C3	C2	C7	110.127	C3	C2	C8	110.107
H5	C4	H9	108.783	H5	C4	H10	108.786
H6	C3	H17	109.063	H6	C3	H18	109.066
C7	C2	C8	110.932	H9	C4	H10	109.231
H11	C8	H14	108.642	H11	C8	H16	108.846
H12	C7	H13	108.624	H12	C7	H15	108.855
H13	C7	H15	107.556	H14	C8	H16	107.549
H17	C3	H18	108.432

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/CEP-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/CEP-31G*

States and conformations

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