CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-273.001652
Energy at 298.15K	-273.014954
Nuclear repulsion energy	269.890173

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 B3LYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3124	3012	80.17
2	A	3123	3011	5.20
3	A	3117	3006	37.78
4	A	3113	3002	31.86
5	A	3050	2941	6.09
6	A	3042	2933	32.81
7	A	3003	2895	58.92
8	A	1527	1473	13.71
9	A	1516	1462	6.18
10	A	1505	1451	3.30
11	A	1493	1440	1.14
12	A	1476	1423	0.79
13	A	1426	1375	11.39
14	A	1401	1351	16.41
15	A	1286	1240	15.04
16	A	1228	1184	94.15
17	A	1203	1160	3.16
18	A	1113	1073	106.31
19	A	1043	1006	4.64
20	A	921	888	0.04
21	A	854	823	22.36
22	A	724	698	6.04
23	A	506	488	1.43
24	A	413	398	0.73
25	A	363	350	0.69
26	A	285	274	0.61
27	A	258	249	0.35
28	A	3124	3013	36.52
29	A	3117	3006	4.37
30	A	3109	2998	0.51
31	A	3057	2947	73.46
32	A	3039	2930	10.95
33	A	1511	1457	0.30
34	A	1496	1442	7.53
35	A	1491	1438	0.33
36	A	1476	1423	0.00
37	A	1399	1349	17.73
38	A	1254	1209	20.62
39	A	1174	1132	1.63
40	A	1035	998	2.60
41	A	957	922	0.04
42	A	910	878	0.15
43	A	458	442	6.34
44	A	338	326	1.58
45	A	280	270	1.23
46	A	230	222	1.44
47	A	186	179	1.28
48	A	64	62	3.87

Unscaled Zero Point Vibrational Energy (zpe) 35907.6 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 34622.1 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 B3LYP/6-31+G**

A	B	C
0.14515	0.09005	0.08995

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.777	-0.816	0.000
C2	0.000	0.404	0.000
C3	-1.067	1.504	0.000
C4	-0.084	-2.052	0.000
H5	-0.853	-2.829	0.000
H6	-0.603	2.496	0.000
C7	0.866	0.504	1.267
C8	0.866	0.504	-1.267
H9	0.541	-2.185	0.893
H10	0.541	-2.185	-0.893
H11	0.248	0.375	-2.161
H12	0.248	0.375	2.161
H13	1.346	1.486	1.320
H14	1.346	1.486	-1.320
H15	1.661	-0.249	1.283
H16	1.661	-0.249	-1.283
H17	-1.702	1.415	-0.886
H18	-1.702	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		1.4463	2.3383	1.4173	2.0142	3.3168	2.4589	2.4589	2.1000	2.1000	2.6722	2.6722	3.3987	3.3987	2.8126	2.8126	2.5726	2.5726
C2	1.4463		1.5325	2.4577	3.3433	2.1775	1.5379	1.5379	2.7914	2.7914	2.1758	2.1758	2.1740	2.1740	2.1979	2.1979	2.1692	2.1692
C3	2.3383	1.5325		3.6899	4.3384	1.0949	2.5182	2.5182	4.1222	4.1222	2.7704	2.7704	2.7501	2.7501	3.4869	3.4869	1.0943	1.0943
C4	1.4173	2.4577	3.6899		1.0928	4.5781	3.0069	3.0069	1.0987	1.0987	3.2670	3.2670	4.0388	4.0388	2.8185	2.8185	3.9275	3.9275
H5	2.0142	3.3433	4.3384	1.0928		5.3309	3.9580	3.9580	1.7772	1.7772	4.0184	4.0184	5.0200	5.0200	3.8239	3.8239	4.4176	4.4176
H6	3.3168	2.1775	1.0949	4.5781	5.3309		2.7809	2.7809	4.9009	4.9009	3.1458	3.1458	2.5614	2.5614	3.7825	3.7825	1.7785	1.7785
C7	2.4589	1.5379	2.5182	3.0069	3.9580	2.7809		2.5339	2.7335	3.4640	3.4861	1.0949	1.0951	2.8087	1.0947	2.7751	3.4731	2.7516
C8	2.4589	1.5379	2.5182	3.0069	3.9580	2.7809	2.5339		3.4640	2.7335	1.0949	3.4861	2.8087	1.0951	2.7751	1.0947	2.7516	3.4731
H9	2.1000	2.7914	4.1222	1.0987	1.7772	4.9009	2.7335	3.4640		1.7869	3.9962	2.8714	3.7824	4.3616	2.2697	3.1205	4.5998	4.2416
H10	2.1000	2.7914	4.1222	1.0987	1.7772	4.9009	3.4640	2.7335	1.7869		2.8714	3.9962	4.3616	3.7824	3.1205	2.2697	4.2416	4.5998
H11	2.6722	2.1758	2.7704	3.2670	4.0184	3.1458	3.4861	1.0949	3.9962	2.8714		4.3229	3.8160	1.7748	3.7750	1.7767	2.5517	3.7647
H12	2.6722	2.1758	2.7704	3.2670	4.0184	3.1458	1.0949	3.4861	2.8714	3.9962	4.3229		1.7748	3.8160	1.7767	3.7750	3.7647	2.5517
H13	3.3987	2.1740	2.7501	4.0388	5.0200	2.5614	1.0951	2.8087	3.7824	4.3616	3.8160	1.7748		2.6399	1.7641	3.1444	3.7636	3.0799
H14	3.3987	2.1740	2.7501	4.0388	5.0200	2.5614	2.8087	1.0951	4.3616	3.7824	1.7748	3.8160	2.6399		3.1444	1.7641	3.0799	3.7636
H15	2.8126	2.1979	3.4869	2.8185	3.8239	3.7825	1.0947	2.7751	2.2697	3.1205	3.7750	1.7767	1.7641	3.1444		2.5663	4.3341	3.7731
H16	2.8126	2.1979	3.4869	2.8185	3.8239	3.7825	2.7751	1.0947	3.1205	2.2697	1.7767	3.7750	3.1444	1.7641	2.5663		3.7731	4.3341
H17	2.5726	2.1692	1.0943	3.9275	4.4176	1.7785	3.4731	2.7516	4.5998	4.2416	2.5517	3.7647	3.7636	3.0799	4.3341	3.7731		1.7724
H18	2.5726	2.1692	1.0943	3.9275	4.4176	1.7785	2.7516	3.4731	4.2416	4.5998	3.7647	2.5517	3.0799	3.7636	3.7731	4.3341	1.7724

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	103.397	O1	C2	C7	110.932
O1	C2	C8	110.932	O1	C4	H5	106.009
O1	C4	H9	112.544	O1	C4	H10	112.544
C2	O1	C4	118.237	C2	C3	H6	110.847
C2	C3	H17	110.220	C2	C3	H18	110.220
C2	C7	H12	110.336	C2	C7	H13	110.178
C2	C7	H15	112.111	C2	C8	H11	110.336
C2	C8	H14	110.178	C2	C8	H16	112.111
C3	C2	C7	110.200	C3	C2	C8	110.200
H5	C4	H9	108.374	H5	C4	H10	108.374
H6	C3	H17	108.664	H6	C3	H18	108.664
C7	C2	C8	110.943	H9	C4	H10	108.809
H11	C8	H14	108.273	H11	C8	H16	108.475
H12	C7	H13	108.273	H12	C7	H15	108.475
H13	C7	H15	107.341	H14	C8	H16	107.341
H17	C3	H18	108.158

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken	ESP
1	O	-0.273	-0.477
2	C	0.000	0.691
3	C	-0.443	-0.514
4	C	-0.155	0.033
5	H	0.142	0.077
6	H	0.141	0.126
7	C	-0.436	-0.459
8	C	-0.436	-0.459
9	H	0.125	0.032
10	H	0.125	0.032
11	H	0.158	0.124
12	H	0.158	0.124
13	H	0.149	0.101
14	H	0.149	0.101
15	H	0.143	0.111
16	H	0.143	0.111
17	H	0.156	0.124
18	H	0.156	0.124

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

	x	y	z	Total
	1.368	0.095	0.000	1.372
CHELPG
AIM
ESP	1.402	0.071	0.000	1.403

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.250	-0.913	0.000
y	-0.913	-37.751	0.000
z	0.000	0.000	-40.526

Traceless
	x	y	z
x	-3.111	-0.913	0.000
y	-0.913	3.637	0.000
z	0.000	0.000	-0.526

Polar
3z²-r²	-1.052
x²-y²	-4.499
xy	-0.913
xz	0.000
yz	0.000

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

	x	y	z
x	9.295	-0.080	0.000
y	-0.080	10.503	0.000
z	0.000	0.000	9.475

<r²> (average value of r²) Å²

<r²>	181.885
(<r²>)^1/2	13.486

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

using model chemistry: B3LYP/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: B3LYP/6-31+G**

States and conformations

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