CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-273.014488
Energy at 298.15K	-273.027571
HF Energy	-273.014488
Nuclear repulsion energy	270.588894

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3119	3010	59.20
2	A'	3112	3003	13.32
3	A'	3107	2998	29.71
4	A'	3103	2994	60.94
5	A'	3040	2934	8.35
6	A'	3033	2927	27.30
7	A'	2981	2877	53.76
8	A'	1532	1478	8.12
9	A'	1523	1470	5.88
10	A'	1509	1456	2.74
11	A'	1498	1446	0.19
12	A'	1474	1422	0.68
13	A'	1423	1373	7.06
14	A'	1397	1348	9.09
15	A'	1283	1238	14.63
16	A'	1224	1181	86.44
17	A'	1203	1161	2.06
18	A'	1113	1074	105.77
19	A'	1039	1003	3.77
20	A'	917	885	0.03
21	A'	856	826	18.50
22	A'	722	696	4.17
23	A'	492	475	1.57
24	A'	390	376	0.39
25	A'	346	334	0.61
26	A'	275	265	0.51
27	A'	240	232	0.25
28	A"	3120	3010	35.38
29	A"	3111	3002	7.61
30	A"	3101	2992	0.10
31	A"	3034	2928	85.30
32	A"	3026	2920	2.74
33	A"	1516	1463	0.26
34	A"	1499	1447	3.34
35	A"	1493	1441	0.00
36	A"	1479	1427	0.01
37	A"	1393	1344	10.04
38	A"	1251	1207	20.07
39	A"	1173	1132	1.83
40	A"	1033	997	2.56
41	A"	945	912	0.02
42	A"	904	872	0.06
43	A"	438	423	5.19
44	A"	325	313	0.97
45	A"	269	259	1.25
46	A"	219	211	0.92
47	A"	168	162	0.75
48	A"	41	40	2.61

Unscaled Zero Point Vibrational Energy (zpe) 35743.0 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 34492.0 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 TPSSh/6-31G(2df,p)

A	B	C
0.14532	0.09095	0.09078

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.453	-1.032	0.000
C2	-0.141	0.373	0.000
C3	-1.521	1.036	0.000
C4	0.637	-1.928	0.000
H5	0.202	-2.931	0.000
H6	-1.428	2.126	0.000
C7	0.637	0.763	1.266
C8	0.637	0.763	-1.266
H9	1.272	-1.825	0.893
H10	1.272	-1.825	-0.893
H11	0.104	0.422	-2.158
H12	0.104	0.422	2.158
H13	0.746	1.851	1.322
H14	0.746	1.851	-1.322
H15	1.643	0.332	1.276
H16	1.643	0.332	-1.276
H17	-2.086	0.731	-0.886
H18	-2.086	0.731	0.886

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4390	2.3276	1.4112	2.0086	3.3054	2.4522	2.4522	2.0974	2.0974	2.6614	2.6614	3.3913	3.3913	2.8074	2.8074	2.5612	2.5612
C2	1.4390		1.5312	2.4291	3.3216	2.1749	1.5362	1.5362	2.7609	2.7609	2.1728	2.1728	2.1730	2.1730	2.1939	2.1939	2.1668	2.1668
C3	2.3276	1.5312		3.6668	4.3249	1.0945	2.5170	2.5170	4.0966	4.0966	2.7706	2.7706	2.7486	2.7486	3.4841	3.4841	1.0941	1.0941
C4	1.4112	2.4291	3.6668		1.0932	4.5501	2.9743	2.9743	1.0999	1.0999	3.2354	3.2354	4.0059	4.0059	2.7834	2.7834	3.9078	3.9078
H5	2.0086	3.3216	4.3249	1.0932		5.3134	3.9294	3.9294	1.7789	1.7789	3.9889	3.9889	4.9918	4.9918	3.7883	3.7883	4.4077	4.4077
H6	3.3054	2.1749	1.0945	4.5501	5.3134		2.7790	2.7790	4.8679	4.8679	3.1477	3.1477	2.5590	2.5590	3.7788	3.7788	1.7792	1.7792
C7	2.4522	1.5362	2.5170	2.9743	3.9294	2.7790		2.5312	2.6910	3.4293	3.4821	1.0947	1.0951	2.8095	1.0950	2.7670	3.4707	2.7492
C8	2.4522	1.5362	2.5170	2.9743	3.9294	2.7790	2.5312		3.4293	2.6910	1.0947	3.4821	2.8095	1.0951	2.7670	1.0950	2.7492	3.4707
H9	2.0974	2.7609	4.0966	1.0999	1.7789	4.8679	2.6910	3.4293		1.7851	3.9651	2.8313	3.7387	4.3242	2.2218	3.0807	4.5792	4.2195
H10	2.0974	2.7609	4.0966	1.0999	1.7789	4.8679	3.4293	2.6910	1.7851		2.8313	3.9651	4.3242	3.7387	3.0807	2.2218	4.2195	4.5792
H11	2.6614	2.1728	2.7706	3.2354	3.9889	3.1477	3.4821	1.0947	3.9651	2.8313		4.3168	3.8172	1.7762	3.7645	1.7772	2.5507	3.7629
H12	2.6614	2.1728	2.7706	3.2354	3.9889	3.1477	1.0947	3.4821	2.8313	3.9651	4.3168		1.7762	3.8172	1.7772	3.7645	3.7629	2.5507
H13	3.3913	2.1730	2.7486	4.0059	4.9918	2.5590	1.0951	2.8095	3.7387	4.3242	3.8172	1.7762		2.6446	1.7656	3.1407	3.7619	3.0762
H14	3.3913	2.1730	2.7486	4.0059	4.9918	2.5590	2.8095	1.0951	4.3242	3.7387	1.7762	3.8172	2.6446		3.1407	1.7656	3.0762	3.7619
H15	2.8074	2.1939	3.4841	2.7834	3.7883	3.7788	1.0950	2.7670	2.2218	3.0807	3.7645	1.7772	1.7656	3.1407		2.5511	4.3289	3.7704
H16	2.8074	2.1939	3.4841	2.7834	3.7883	3.7788	2.7670	1.0950	3.0807	2.2218	1.7772	3.7645	3.1407	1.7656	2.5511		3.7704	4.3289
H17	2.5612	2.1668	1.0941	3.9078	4.4077	1.7792	3.4707	2.7492	4.5792	4.2195	2.5507	3.7629	3.7619	3.0762	4.3289	3.7704		1.7729
H18	2.5612	2.1668	1.0941	3.9078	4.4077	1.7792	2.7492	3.4707	4.2195	4.5792	3.7629	2.5507	3.0762	3.7619	3.7704	4.3289	1.7729

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	103.147	O1	C2	C7	110.976
O1	C2	C8	110.976	O1	C4	H5	105.953
O1	C4	H9	112.701	O1	C4	H10	112.701
C2	O1	C4	116.915	C2	C3	H6	110.749
C2	C3	H17	110.132	C2	C3	H18	110.132
C2	C7	H12	110.228	C2	C7	H13	110.222
C2	C7	H15	111.891	C2	C8	H11	110.228
C2	C8	H14	110.222	C2	C8	H16	111.891
C3	C2	C7	110.277	C3	C2	C8	110.277
H5	C4	H9	108.412	H5	C4	H10	108.412
H6	C3	H17	108.768	H6	C3	H18	108.768
C7	C2	C8	110.940	H9	C4	H10	108.482
H11	C8	H14	108.422	H11	C8	H16	108.515
H12	C7	H13	108.422	H12	C7	H15	108.515
H13	C7	H15	107.454	H14	C8	H16	107.454
H17	C3	H18	108.234

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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

States and conformations

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