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	-272.874428
Energy at 298.15K	-272.887766
Nuclear repulsion energy	271.032911

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	3149	3012	54.86
2	A	3141	3005	16.56
3	A	3138	3003	25.75
4	A	3135	2999	49.88
5	A	3066	2933	4.12
6	A	3059	2927	26.06
7	A	3011	2881	54.48
8	A	1548	1481	12.51
9	A	1539	1472	6.93
10	A	1526	1460	2.31
11	A	1512	1446	0.62
12	A	1496	1431	0.54
13	A	1439	1377	11.81
14	A	1416	1355	16.88
15	A	1302	1246	14.47
16	A	1252	1197	116.41
17	A	1218	1165	2.78
18	A	1150	1100	90.41
19	A	1053	1007	1.90
20	A	930	890	0.19
21	A	879	840	16.69
22	A	738	706	4.46
23	A	508	486	1.66
24	A	409	392	0.73
25	A	362	347	0.76
26	A	289	277	0.47
27	A	259	248	0.41
28	A	3147	3011	32.82
29	A	3141	3005	4.67
30	A	3133	2997	0.01
31	A	3067	2934	82.39
32	A	3055	2923	2.09
33	A	1533	1467	0.57
34	A	1516	1451	4.93
35	A	1510	1444	0.01
36	A	1494	1429	0.01
37	A	1413	1351	18.25
38	A	1271	1216	22.25
39	A	1188	1137	1.06
40	A	1043	998	1.98
41	A	960	918	0.03
42	A	921	881	0.00
43	A	457	437	5.81
44	A	336	322	1.45
45	A	289	276	1.31
46	A	238	228	1.05
47	A	191	183	1.04
48	A	68	65	3.25

Unscaled Zero Point Vibrational Energy (zpe) 36245.5 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 34676.1 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
0.14602	0.09118	0.09106

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	-0.807	0.000
C2	0.000	0.396	0.000
C3	-1.056	1.501	0.000
C4	-0.090	-2.032	0.000
H5	-0.856	-2.814	0.000
H6	-0.587	2.491	0.000
C7	0.864	0.495	1.262
C8	0.864	0.495	-1.262
H9	0.539	-2.168	0.893
H10	0.539	-2.168	-0.893
H11	0.246	0.361	-2.157
H12	0.246	0.361	2.157
H13	1.344	1.478	1.319
H14	1.344	1.478	-1.319
H15	1.661	-0.258	1.277
H16	1.661	-0.258	-1.277
H17	-1.693	1.415	-0.886
H18	-1.693	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		1.4343	2.3244	1.4064	2.0080	3.3039	2.4487	2.4487	2.0959	2.0959	2.6596	2.6596	3.3880	3.3880	2.8099	2.8099	2.5603	2.5603
C2	1.4343		1.5284	2.4293	3.3215	2.1760	1.5331	1.5331	2.7679	2.7679	2.1714	2.1714	2.1720	2.1720	2.1943	2.1943	2.1658	2.1658
C3	2.3244	1.5284		3.6626	4.3195	1.0953	2.5085	2.5085	4.0992	4.0992	2.7656	2.7656	2.7381	2.7381	3.4788	3.4788	1.0951	1.0951
C4	1.4064	2.4293	3.6626		1.0941	4.5502	2.9812	2.9812	1.1004	1.1004	3.2390	3.2390	4.0146	4.0146	2.8005	2.8005	3.9034	3.9034
H5	2.0080	3.3215	4.3195	1.0941		5.3116	3.9366	3.9366	1.7771	1.7771	3.9931	3.9931	4.9997	4.9997	3.8071	3.8071	4.4012	4.4012
H6	3.3039	2.1760	1.0953	4.5502	5.3116		2.7723	2.7723	4.8758	4.8758	3.1441	3.1441	2.5482	2.5482	3.7733	3.7733	1.7795	1.7795
C7	2.4487	1.5331	2.5085	2.9812	3.9366	2.7723		2.5245	2.7080	3.4409	3.4773	1.0957	1.0956	2.8037	1.0957	2.7651	3.4646	2.7438
C8	2.4487	1.5331	2.5085	2.9812	3.9366	2.7723	2.5245		3.4409	2.7080	1.0957	3.4773	2.8037	1.0956	2.7651	1.0957	2.7438	3.4646
H9	2.0959	2.7679	4.0992	1.1004	1.7771	4.8758	2.7080	3.4409		1.7850	3.9726	2.8427	3.7584	4.3400	2.2485	3.1005	4.5811	4.2216
H10	2.0959	2.7679	4.0992	1.1004	1.7771	4.8758	3.4409	2.7080	1.7850		2.8427	3.9726	4.3400	3.7584	3.1005	2.2485	4.2216	4.5811
H11	2.6596	2.1714	2.7656	3.2390	3.9931	3.1441	3.4773	1.0957	3.9726	2.8427		4.3142	3.8127	1.7761	3.7647	1.7772	2.5470	3.7597
H12	2.6596	2.1714	2.7656	3.2390	3.9931	3.1441	1.0957	3.4773	2.8427	3.9726	4.3142		1.7761	3.8127	1.7772	3.7647	3.7597	2.5470
H13	3.3880	2.1720	2.7381	4.0146	4.9997	2.5482	1.0956	2.8037	3.7584	4.3400	3.8127	1.7761		2.6384	1.7652	3.1388	3.7535	3.0678
H14	3.3880	2.1720	2.7381	4.0146	4.9997	2.5482	2.8037	1.0956	4.3400	3.7584	1.7761	3.8127	2.6384		3.1388	1.7652	3.0678	3.7535
H15	2.8099	2.1943	3.4788	2.8005	3.8071	3.7733	1.0957	2.7651	2.2485	3.1005	3.7647	1.7772	1.7652	3.1388		2.5531	4.3271	3.7680
H16	2.8099	2.1943	3.4788	2.8005	3.8071	3.7733	2.7651	1.0957	3.1005	2.2485	1.7772	3.7647	3.1388	1.7652	2.5531		3.7680	4.3271
H17	2.5603	2.1658	1.0951	3.9034	4.4012	1.7795	3.4646	2.7438	4.5811	4.2216	2.5470	3.7597	3.7535	3.0678	4.3271	3.7680		1.7728
H18	2.5603	2.1658	1.0951	3.9034	4.4012	1.7795	2.7438	3.4646	4.2216	4.5811	3.7597	2.5470	3.0678	3.7535	3.7680	4.3271	1.7728

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	103.314	O1	C2	C7	111.176
O1	C2	C8	111.176	O1	C4	H5	106.168
O1	C4	H9	112.884	O1	C4	H10	112.884
C2	O1	C4	117.556	C2	C3	H6	110.984
C2	C3	H17	110.190	C2	C3	H18	110.190
C2	C7	H12	110.273	C2	C7	H13	110.324
C2	C7	H15	112.103	C2	C8	H11	110.273
C2	C8	H14	110.324	C2	C8	H16	112.103
C3	C2	C7	110.047	C3	C2	C8	110.047
H5	C4	H9	108.146	H5	C4	H10	108.146
H6	C3	H17	108.661	H6	C3	H18	108.661
C7	C2	C8	110.842	H9	C4	H10	108.398
H11	C8	H14	108.296	H11	C8	H16	108.387
H12	C7	H13	108.296	H12	C7	H15	108.387
H13	C7	H15	107.330	H14	C8	H16	107.330
H17	C3	H18	108.083

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	ESP
1	O	-0.478	-0.416
2	C	0.288	0.715
3	C	-0.504	-0.587
4	C	-0.258	-0.041
5	H	0.178	0.093
6	H	0.158	0.145
7	C	-0.522	-0.544
8	C	-0.522	-0.544
9	H	0.148	0.045
10	H	0.148	0.045
11	H	0.176	0.141
12	H	0.176	0.141
13	H	0.166	0.127
14	H	0.166	0.127
15	H	0.164	0.133
16	H	0.164	0.133
17	H	0.175	0.144
18	H	0.175	0.144

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

	x	y	z	Total
	1.182	0.048	0.000	1.183
CHELPG
AIM
ESP	1.211	0.031	0.000	1.211

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.640	-0.755	0.000
y	-0.755	-36.615	0.000
z	0.000	0.000	-39.324

Traceless
	x	y	z
x	-2.671	-0.755	0.000
y	-0.755	3.367	0.000
z	0.000	0.000	-0.696

Polar
3z²-r²	-1.392
x²-y²	-4.026
xy	-0.755
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>	179.496
(<r²>)^1/2	13.398

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-)