CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-273.084681
Energy at 298.15K	-273.097973
HF Energy	-273.084681
Nuclear repulsion energy	270.736927

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3105	3004	55.99
2	A'	3101	3000	28.31
3	A'	3098	2997	30.75
4	A'	3095	2994	26.32
5	A'	3039	2940	5.10
6	A'	3031	2933	26.06
7	A'	2992	2894	53.76
8	A'	1522	1472	11.13
9	A'	1512	1463	5.73
10	A'	1500	1451	4.02
11	A'	1490	1441	0.93
12	A'	1470	1423	0.32
13	A'	1423	1377	9.82
14	A'	1399	1353	14.49
15	A'	1283	1241	15.88
16	A'	1222	1183	81.12
17	A'	1200	1161	2.36
18	A'	1105	1069	109.00
19	A'	1043	1009	6.86
20	A'	921	891	0.03
21	A'	848	821	21.74
22	A'	722	698	5.67
23	A'	507	490	1.34
24	A'	412	399	0.86
25	A'	364	352	0.71
26	A'	280	271	0.72
27	A'	252	244	0.12
28	A"	3104	3004	35.33
29	A"	3097	2997	2.94
30	A"	3091	2990	0.73
31	A"	3038	2939	72.06
32	A"	3028	2929	1.38
33	A"	1507	1458	0.17
34	A"	1493	1444	6.93
35	A"	1486	1438	0.14
36	A"	1473	1425	0.00
37	A"	1396	1350	16.01
38	A"	1251	1210	19.31
39	A"	1172	1134	1.58
40	A"	1038	1004	2.49
41	A"	960	929	0.03
42	A"	908	879	0.19
43	A"	459	444	5.36
44	A"	340	329	1.47
45	A"	272	263	0.93
46	A"	226	219	1.61
47	A"	175	169	1.26
48	A"	63	61	2.79

Unscaled Zero Point Vibrational Energy (zpe) 35753.9 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 34591.9 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
0.14620	0.09055	0.09044

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.438	-1.032	0.000
C2	-0.144	0.371	0.000
C3	-1.520	1.039	0.000
C4	0.633	-1.947	0.000
H5	0.191	-2.942	0.000
H6	-1.426	2.125	0.000
C7	0.633	0.772	1.262
C8	0.633	0.772	-1.262
H9	1.267	-1.857	0.888
H10	1.267	-1.857	-0.888
H11	0.104	0.435	-2.154
H12	0.104	0.435	2.154
H13	0.736	1.856	1.314
H14	0.736	1.856	-1.314
H15	1.638	0.348	1.276
H16	1.638	0.348	-1.276
H17	-2.084	0.737	-0.883
H18	-2.084	0.737	0.883

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4333	2.3369	1.4085	2.0105	3.3081	2.4485	2.4485	2.0920	2.0920	2.6618	2.6618	3.3833	3.3833	2.8001	2.8001	2.5729	2.5729
C2	1.4333		1.5298	2.4444	3.3294	2.1728	1.5356	1.5356	2.7825	2.7825	2.1692	2.1692	2.1697	2.1697	2.1913	2.1913	2.1625	2.1625
C3	2.3369	1.5298		3.6814	4.3329	1.0900	2.5102	2.5102	4.1163	4.1163	2.7645	2.7645	2.7356	2.7356	3.4751	3.4751	1.0899	1.0899
C4	1.4085	2.4444	3.6814		1.0888	4.5630	2.9975	2.9975	1.0952	1.0952	3.2546	3.2546	4.0250	4.0250	2.8113	2.8113	3.9201	3.9201
H5	2.0105	3.3294	4.3329	1.0888		5.3185	3.9472	3.9472	1.7679	1.7679	4.0061	4.0061	5.0045	5.0045	3.8137	3.8137	4.4147	4.4147
H6	3.3081	2.1728	1.0900	4.5630	5.3185		2.7684	2.7684	4.8885	4.8885	3.1364	3.1364	2.5441	2.5441	3.7644	3.7644	1.7712	1.7712
C7	2.4485	1.5356	2.5102	2.9975	3.9472	2.7684		2.5242	2.7298	3.4550	3.4732	1.0905	1.0903	2.7970	1.0903	2.7619	3.4617	2.7436
C8	2.4485	1.5356	2.5102	2.9975	3.9472	2.7684	2.5242		3.4550	2.7298	1.0905	3.4732	2.7970	1.0903	2.7619	1.0903	2.7436	3.4617
H9	2.0920	2.7825	4.1163	1.0952	1.7679	4.8885	2.7298	3.4550		1.7769	3.9825	2.8646	3.7749	4.3497	2.2691	3.1116	4.5931	4.2379
H10	2.0920	2.7825	4.1163	1.0952	1.7679	4.8885	3.4550	2.7298	1.7769		2.8646	3.9825	4.3497	3.7749	3.1116	2.2691	4.2379	4.5931
H11	2.6618	2.1692	2.7645	3.2546	4.0061	3.1364	3.4732	1.0905	3.9825	2.8646		4.3080	3.8010	1.7676	3.7578	1.7695	2.5484	3.7549
H12	2.6618	2.1692	2.7645	3.2546	4.0061	3.1364	1.0905	3.4732	2.8646	3.9825	4.3080		1.7676	3.8010	1.7695	3.7578	3.7549	2.5484
H13	3.3833	2.1697	2.7356	4.0250	5.0045	2.5441	1.0903	2.7970	3.7749	4.3497	3.8010	1.7676		2.6285	1.7576	3.1297	3.7453	3.0639
H14	3.3833	2.1697	2.7356	4.0250	5.0045	2.5441	2.7970	1.0903	4.3497	3.7749	1.7676	3.8010	2.6285		3.1297	1.7576	3.0639	3.7453
H15	2.8001	2.1913	3.4751	2.8113	3.8137	3.7644	1.0903	2.7619	2.2691	3.1116	3.7578	1.7695	1.7576	3.1297		2.5511	4.3196	3.7624
H16	2.8001	2.1913	3.4751	2.8113	3.8137	3.7644	2.7619	1.0903	3.1116	2.2691	1.7695	3.7578	3.1297	1.7576	2.5511		3.7624	4.3196
H17	2.5729	2.1625	1.0899	3.9201	4.4147	1.7712	3.4617	2.7436	4.5931	4.2379	2.5484	3.7549	3.7453	3.0639	4.3196	3.7624		1.7653
H18	2.5729	2.1625	1.0899	3.9201	4.4147	1.7712	2.7436	3.4617	4.2379	4.5931	3.7549	2.5484	3.0639	3.7453	3.7624	4.3196	1.7653

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	104.073	O1	C2	C7	111.073
O1	C2	C8	111.073	O1	C4	H5	106.524
O1	C4	H9	112.753	O1	C4	H10	112.753
C2	O1	C4	118.667	C2	C3	H6	110.952
C2	C3	H17	110.143	C2	C3	H18	110.143
C2	C7	H12	110.231	C2	C7	H13	110.289
C2	C7	H15	112.017	C2	C8	H11	110.231
C2	C8	H14	110.289	C2	C8	H16	112.017
C3	C2	C7	109.945	C3	C2	C8	109.945
H5	C4	H9	108.086	H5	C4	H10	108.086
H6	C3	H17	108.683	H6	C3	H18	108.683
C7	C2	C8	110.552	H9	C4	H10	108.431
H11	C8	H14	108.295	H11	C8	H16	108.469
H12	C7	H13	108.295	H12	C7	H15	108.469
H13	C7	H15	107.419	H14	C8	H16	107.419
H17	C3	H18	108.169

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.766
2	C	2.324
3	C	-1.006
4	C	-0.742
5	H	0.218
6	H	0.202
7	C	-1.024
8	C	-1.024
9	H	0.262
10	H	0.262
11	H	0.168
12	H	0.168
13	H	0.144
14	H	0.144
15	H	0.190
16	H	0.190
17	H	0.144
18	H	0.144

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

	x	y	z	Total
	1.126	0.566	0.000	1.260
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.039	-1.854	0.000
y	-1.854	-38.989	0.000
z	0.000	0.000	-40.443

Traceless
	x	y	z
x	-1.323	-1.854	0.000
y	-1.854	1.753	0.000
z	0.000	0.000	-0.429

Polar
3z²-r²	-0.859
x²-y²	-2.051
xy	-1.854
xz	0.000
yz	0.000

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

	x	y	z
x	10.172	-0.535	0.000
y	-0.535	10.918	0.000
z	0.000	0.000	10.061

<r²> (average value of r²) Å²

<r²>	180.916
(<r²>)^1/2	13.451

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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