CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-272.890114
Energy at 298.15K	-272.903435
Nuclear repulsion energy	271.110395

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 B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3019	50.69
2	A	3143	3012	12.01
3	A	3139	3008	39.93
4	A	3132	3001	36.39
5	A	3062	2935	4.49
6	A	3056	2929	24.76
7	A	3005	2880	56.02
8	A	1532	1468	11.04
9	A	1521	1458	6.54
10	A	1509	1446	2.25
11	A	1494	1432	0.48
12	A	1480	1418	0.31
13	A	1423	1364	12.22
14	A	1400	1342	18.10
15	A	1294	1240	14.35
16	A	1243	1192	118.44
17	A	1209	1158	2.82
18	A	1147	1099	87.23
19	A	1043	1000	1.65
20	A	924	886	0.20
21	A	875	838	16.14
22	A	738	707	4.38
23	A	508	486	1.73
24	A	408	391	0.78
25	A	362	347	0.75
26	A	287	275	0.49
27	A	258	248	0.38
28	A	3149	3018	30.71
29	A	3143	3012	5.22
30	A	3134	3004	0.00
31	A	3063	2936	79.56
32	A	3052	2925	1.98
33	A	1514	1451	0.58
34	A	1498	1436	4.40
35	A	1492	1430	0.05
36	A	1475	1414	0.01
37	A	1397	1339	19.20
38	A	1263	1211	21.62
39	A	1180	1131	1.03
40	A	1035	992	1.85
41	A	951	911	0.03
42	A	915	877	0.00
43	A	456	437	5.86
44	A	336	322	1.52
45	A	284	272	1.22
46	A	234	224	1.09
47	A	188	180	1.14
48	A	66	63	3.13

Unscaled Zero Point Vibrational Energy (zpe) 36081.6 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 34580.6 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 B3PW91/6-31G**

A	B	C
0.14612	0.09120	0.09109

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

Geometric Data calculated at B3PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.781	-0.806	0.000
C2	0.000	0.397	0.000
C3	-1.055	1.502	0.000
C4	-0.090	-2.031	0.000
H5	-0.853	-2.814	0.000
H6	-0.587	2.491	0.000
C7	0.864	0.494	1.262
C8	0.864	0.494	-1.262
H9	0.539	-2.170	0.891
H10	0.539	-2.170	-0.891
H11	0.246	0.362	-2.155
H12	0.246	0.362	2.155
H13	1.347	1.474	1.319
H14	1.347	1.474	-1.319
H15	1.657	-0.261	1.277
H16	1.657	-0.261	-1.277
H17	-1.691	1.415	-0.886
H18	-1.691	1.415	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		1.4347	2.3246	1.4066	2.0092	3.3033	2.4477	2.4477	2.0968	2.0968	2.6585	2.6585	3.3869	3.3869	2.8060	2.8060	2.5589	2.5589
C2	1.4347		1.5280	2.4299	3.3225	2.1752	1.5327	1.5327	2.7697	2.7697	2.1697	2.1697	2.1714	2.1714	2.1926	2.1926	2.1638	2.1638
C3	2.3246	1.5280		3.6629	4.3211	1.0942	2.5086	2.5086	4.1008	4.1008	2.7635	2.7635	2.7402	2.7402	3.4774	3.4774	1.0938	1.0938
C4	1.4066	2.4299	3.6629		1.0933	4.5499	2.9799	2.9799	1.0996	1.0996	3.2387	3.2387	4.0119	4.0119	2.7960	2.7960	3.9023	3.9023
H5	2.0092	3.3225	4.3211	1.0933		5.3121	3.9351	3.9351	1.7744	1.7744	3.9932	3.9932	4.9972	4.9972	3.8016	3.8016	4.4018	4.4018
H6	3.3033	2.1752	1.0942	4.5499	5.3121		2.7730	2.7730	4.8771	4.8771	3.1419	3.1419	2.5522	2.5522	3.7735	3.7735	1.7778	1.7778
C7	2.4477	1.5327	2.5086	2.9799	3.9351	2.7730		2.5242	2.7085	3.4402	3.4756	1.0944	1.0945	2.8031	1.0945	2.7645	3.4630	2.7425
C8	2.4477	1.5327	2.5086	2.9799	3.9351	2.7730	2.5242		3.4402	2.7085	1.0944	3.4756	2.8031	1.0945	2.7645	1.0945	2.7425	3.4630
H9	2.0968	2.7697	4.1008	1.0996	1.7744	4.8771	2.7085	3.4402		1.7824	3.9723	2.8453	3.7569	4.3378	2.2455	3.0972	4.5808	4.2222
H10	2.0968	2.7697	4.1008	1.0996	1.7744	4.8771	3.4402	2.7085	1.7824		2.8453	3.9723	4.3378	3.7569	3.0972	2.2455	4.2222	4.5808
H11	2.6585	2.1697	2.7635	3.2387	3.9932	3.1419	3.4756	1.0944	3.9723	2.8453		4.3110	3.8107	1.7742	3.7628	1.7755	2.5443	3.7562
H12	2.6585	2.1697	2.7635	3.2387	3.9932	3.1419	1.0944	3.4756	2.8453	3.9723	4.3110		1.7742	3.8107	1.7755	3.7628	3.7562	2.5443
H13	3.3869	2.1714	2.7402	4.0119	4.9972	2.5522	1.0945	2.8031	3.7569	4.3378	3.8107	1.7742		2.6384	1.7632	3.1376	3.7540	3.0692
H14	3.3869	2.1714	2.7402	4.0119	4.9972	2.5522	2.8031	1.0945	4.3378	3.7569	1.7742	3.8107	2.6384		3.1376	1.7632	3.0692	3.7540
H15	2.8060	2.1926	3.4774	2.7960	3.8016	3.7735	1.0945	2.7645	2.2455	3.0972	3.7628	1.7755	1.7632	3.1376		2.5531	4.3238	3.7647
H16	2.8060	2.1926	3.4774	2.7960	3.8016	3.7735	2.7645	1.0945	3.0972	2.2455	1.7755	3.7628	3.1376	1.7632	2.5531		3.7647	4.3238
H17	2.5589	2.1638	1.0938	3.9023	4.4018	1.7778	3.4630	2.7425	4.5808	4.2222	2.5443	3.7562	3.7540	3.0692	4.3238	3.7647		1.7711
H18	2.5589	2.1638	1.0938	3.9023	4.4018	1.7778	2.7425	3.4630	4.2222	4.5808	3.7562	2.5443	3.0692	3.7540	3.7647	4.3238	1.7711

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	103.328	O1	C2	C7	111.107
O1	C2	C8	111.107	O1	C4	H5	106.292
O1	C4	H9	112.995	O1	C4	H10	112.995
C2	O1	C4	117.558	C2	C3	H6	111.021
C2	C3	H17	110.137	C2	C3	H18	110.137
C2	C7	H12	110.247	C2	C7	H13	110.371
C2	C7	H15	112.071	C2	C8	H11	110.247
C2	C8	H14	110.371	C2	C8	H16	112.071
C3	C2	C7	110.095	C3	C2	C8	110.095
H5	C4	H9	108.027	H5	C4	H10	108.027
H6	C3	H17	108.683	H6	C3	H18	108.683
C7	C2	C8	110.869	H9	C4	H10	108.274
H11	C8	H14	108.296	H11	C8	H16	108.416
H12	C7	H13	108.296	H12	C7	H15	108.416
H13	C7	H15	107.314	H14	C8	H16	107.314
H17	C3	H18	108.109

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.490
2	C	0.237
3	C	-0.368
4	C	-0.125
5	H	0.136
6	H	0.118
7	C	-0.382
8	C	-0.382
9	H	0.108
10	H	0.108
11	H	0.137
12	H	0.137
13	H	0.126
14	H	0.126
15	H	0.122
16	H	0.122
17	H	0.135
18	H	0.135

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

	x	y	z	Total
	1.182	0.061	0.000	1.183
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.614	-0.766	0.000
y	-0.766	-36.617	0.000
z	0.000	0.000	-39.273

Traceless
	x	y	z
x	-2.669	-0.766	0.000
y	-0.766	3.327	0.000
z	0.000	0.000	-0.658

Polar
3z²-r²	-1.315
x²-y²	-3.997
xy	-0.766
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>	179.408
(<r²>)^1/2	13.394

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

using model chemistry: B3PW91/6-31G**

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: B3PW91/6-31G**

States and conformations

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