CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-272.927924
Energy at 298.15K	-272.941292
Nuclear repulsion energy	271.468496

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3010	53.06
2	A	3157	3005	24.05
3	A	3155	3003	4.64
4	A	3152	3000	52.00
5	A	3075	2927	5.73
6	A	3069	2921	31.17
7	A	3028	2882	59.77
8	A	1531	1458	14.24
9	A	1521	1448	6.84
10	A	1508	1435	3.29
11	A	1494	1422	1.28
12	A	1479	1408	0.99
13	A	1426	1357	16.30
14	A	1404	1336	24.66
15	A	1300	1237	12.93
16	A	1247	1187	117.82
17	A	1210	1152	3.29
18	A	1152	1097	87.36
19	A	1047	996	1.57
20	A	931	886	0.10
21	A	881	838	19.30
22	A	743	707	5.25
23	A	509	485	1.48
24	A	413	393	0.70
25	A	364	347	0.75
26	A	289	275	0.56
27	A	261	249	0.40
28	A	3162	3010	29.79
29	A	3156	3004	5.55
30	A	3148	2996	0.00
31	A	3089	2940	64.21
32	A	3066	2918	15.31
33	A	1516	1443	0.90
34	A	1500	1427	8.15
35	A	1492	1420	0.09
36	A	1476	1405	0.00
37	A	1400	1332	25.95
38	A	1268	1207	18.91
39	A	1181	1124	1.59
40	A	1037	987	2.06
41	A	954	908	0.05
42	A	921	876	0.00
43	A	460	438	6.46
44	A	340	323	1.42
45	A	287	273	1.30
46	A	236	224	1.40
47	A	187	178	1.26
48	A	64	61	3.79

Unscaled Zero Point Vibrational Energy (zpe) 36223.6 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 34477.6 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 mPW1PW91/6-31+G**

A	B	C
0.14675	0.09136	0.09127

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.782	-0.804	0.000
C2	0.000	0.397	0.000
C3	-1.048	1.505	0.000
C4	-0.095	-2.032	0.000
H5	-0.862	-2.809	0.000
H6	-0.574	2.490	0.000
C7	0.864	0.490	1.260
C8	0.864	0.490	-1.260
H9	0.530	-2.165	0.892
H10	0.530	-2.165	-0.892
H11	0.246	0.363	-2.153
H12	0.246	0.363	2.153
H13	1.348	1.469	1.313
H14	1.348	1.469	-1.313
H15	1.654	-0.265	1.273
H16	1.654	-0.265	-1.273
H17	-1.684	1.422	-0.885
H18	-1.684	1.422	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		1.4336	2.3243	1.4062	2.0058	3.3005	2.4434	2.4434	2.0900	2.0900	2.6564	2.6564	3.3805	3.3805	2.8010	2.8010	2.5598	2.5598
C2	1.4336		1.5247	2.4307	3.3196	2.1696	1.5300	1.5300	2.7647	2.7647	2.1673	2.1673	2.1654	2.1654	2.1898	2.1898	2.1605	2.1605
C3	2.3243	1.5247		3.6623	4.3173	1.0932	2.5039	2.5039	4.0931	4.0931	2.7592	2.7592	2.7321	2.7321	3.4718	3.4718	1.0927	1.0927
C4	1.4062	2.4307	3.6623		1.0913	4.5464	2.9775	2.9775	1.0975	1.0975	3.2385	3.2385	4.0076	4.0076	2.7932	2.7932	3.9028	3.9028
H5	2.0058	3.3196	4.3173	1.0913		5.3061	3.9300	3.9300	1.7734	1.7734	3.9905	3.9905	4.9904	4.9904	3.7972	3.7972	4.3996	4.3996
H6	3.3005	2.1696	1.0932	4.5464	5.3061		2.7659	2.7659	4.8664	4.8664	3.1351	3.1351	2.5411	2.5411	3.7646	3.7646	1.7762	1.7762
C7	2.4434	1.5300	2.5039	2.9775	3.9300	2.7659		2.5191	2.7016	3.4342	3.4703	1.0934	1.0933	2.7947	1.0933	2.7587	3.4576	2.7380
C8	2.4434	1.5300	2.5039	2.9775	3.9300	2.7659	2.5191		3.4342	2.7016	1.0934	3.4703	2.7947	1.0933	2.7587	1.0933	2.7380	3.4576
H9	2.0900	2.7647	4.0931	1.0975	1.7734	4.8664	2.7016	3.4342		1.7844	3.9684	2.8398	3.7491	4.3292	2.2407	3.0927	4.5743	4.2150
H10	2.0900	2.7647	4.0931	1.0975	1.7734	4.8664	3.4342	2.7016	1.7844		2.8398	3.9684	4.3292	3.7491	3.0927	2.2407	4.2150	4.5743
H11	2.6564	2.1673	2.7592	3.2385	3.9905	3.1351	3.4703	1.0934	3.9684	2.8398		4.3060	3.8012	1.7724	3.7571	1.7749	2.5402	3.7516
H12	2.6564	2.1673	2.7592	3.2385	3.9905	3.1351	1.0934	3.4703	2.8398	3.9684	4.3060		1.7724	3.8012	1.7749	3.7571	3.7516	2.5402
H13	3.3805	2.1654	2.7321	4.0076	4.9904	2.5411	1.0933	2.7947	3.7491	4.3292	3.8012	1.7724		2.6260	1.7614	3.1289	3.7446	3.0617
H14	3.3805	2.1654	2.7321	4.0076	4.9904	2.5411	2.7947	1.0933	4.3292	3.7491	1.7724	3.8012	2.6260		3.1289	1.7614	3.0617	3.7446
H15	2.8010	2.1898	3.4718	2.7932	3.7972	3.7646	1.0933	2.7587	2.2407	3.0927	3.7571	1.7749	1.7614	3.1289		2.5466	4.3178	3.7597
H16	2.8010	2.1898	3.4718	2.7932	3.7972	3.7646	2.7587	1.0933	3.0927	2.2407	1.7749	3.7571	3.1289	1.7614	2.5466		3.7597	4.3178
H17	2.5598	2.1605	1.0927	3.9028	4.3996	1.7762	3.4576	2.7380	4.5743	4.2150	2.5402	3.7516	3.7446	3.0617	4.3178	3.7597		1.7700
H18	2.5598	2.1605	1.0927	3.9028	4.3996	1.7762	2.7380	3.4576	4.2150	4.5743	3.7516	2.5402	3.0617	3.7446	3.7597	4.3178	1.7700

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	103.527	O1	C2	C7	111.026
O1	C2	C8	111.026	O1	C4	H5	106.179
O1	C4	H9	112.605	O1	C4	H10	112.605
C2	O1	C4	117.723	C2	C3	H6	110.870
C2	C3	H17	110.169	C2	C3	H18	110.169
C2	C7	H12	110.303	C2	C7	H13	110.155
C2	C7	H15	112.111	C2	C8	H11	110.303
C2	C8	H14	110.155	C2	C8	H16	112.111
C3	C2	C7	110.110	C3	C2	C8	110.110
H5	C4	H9	108.238	H5	C4	H10	108.238
H6	C3	H17	108.698	H6	C3	H18	108.698
C7	C2	C8	110.820	H9	C4	H10	108.778
H11	C8	H14	108.297	H11	C8	H16	108.524
H12	C7	H13	108.297	H12	C7	H15	108.524
H13	C7	H15	107.326	H14	C8	H16	107.326
H17	C3	H18	108.169

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.223
2	C	-0.011
3	C	-0.496
4	C	-0.229
5	H	0.163
6	H	0.160
7	C	-0.510
8	C	-0.510
9	H	0.141
10	H	0.141
11	H	0.180
12	H	0.180
13	H	0.168
14	H	0.168
15	H	0.161
16	H	0.161
17	H	0.178
18	H	0.178

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.352	0.090	0.000	1.355
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.716	-0.839	0.000
y	-0.839	-37.245	0.000
z	0.000	0.000	-40.030

Traceless
	x	y	z
x	-3.079	-0.839	0.000
y	-0.839	3.627	0.000
z	0.000	0.000	-0.549

Polar
3z²-r²	-1.097
x²-y²	-4.471
xy	-0.839
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	179.524
(<r²>)^1/2	13.399

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

using model chemistry: mPW1PW91/6-31+G**

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: mPW1PW91/6-31+G**

States and conformations

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