CCCBDB calculation results Page

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

Energy calculated at B2PLYP/cc-pVTZ

	hartrees
Energy at 0K	-272.826807
Energy at 298.15K	-272.840125
HF Energy	-272.460059
Nuclear repulsion energy	271.530597

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 B2PLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3010	53.72
2	A'	3134	3007	25.89
3	A'	3130	3003	25.27
4	A'	3127	3000	32.34
5	A'	3061	2937	4.80
6	A'	3055	2931	24.83
7	A'	3019	2896	50.52
8	A'	1535	1473	11.92
9	A'	1528	1466	5.48
10	A'	1513	1452	3.44
11	A'	1502	1441	0.59
12	A'	1481	1421	0.14
13	A'	1430	1372	10.69
14	A'	1406	1349	16.14
15	A'	1297	1244	14.08
16	A'	1237	1187	87.55
17	A'	1211	1162	1.95
18	A'	1122	1076	101.73
19	A'	1050	1007	4.42
20	A'	932	894	0.02
21	A'	867	832	18.86
22	A'	731	702	5.01
23	A'	508	487	1.56
24	A'	412	395	0.55
25	A'	365	350	0.75
26	A'	287	275	0.63
27	A'	255	245	0.22
28	A"	3136	3009	32.73
29	A"	3129	3002	3.08
30	A"	3123	2996	0.56
31	A"	3072	2947	63.78
32	A"	3052	2928	9.19
33	A"	1520	1458	0.30
34	A"	1505	1444	6.11
35	A"	1498	1437	0.01
36	A"	1484	1424	0.00
37	A"	1403	1346	17.93
38	A"	1265	1214	18.15
39	A"	1184	1136	1.78
40	A"	1044	1002	2.30
41	A"	962	923	0.04
42	A"	920	882	0.12
43	A"	460	441	5.78
44	A"	342	328	1.20
45	A"	280	269	1.42
46	A"	229	220	1.45
47	A"	175	168	0.97
48	A"	45	43	2.71

Unscaled Zero Point Vibrational Energy (zpe) 36078.7 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 34613.9 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 B2PLYP/cc-pVTZ

A	B	C
0.14693	0.09131	0.09118

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

Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.453	-1.031	0.000
C2	-0.142	0.373	0.000
C3	-1.510	1.041	0.000
C4	0.634	-1.930	0.000
H5	0.204	-2.928	0.000
H6	-1.411	2.126	0.000
C7	0.634	0.760	1.258
C8	0.634	0.760	-1.258
H9	1.263	-1.826	0.888
H10	1.263	-1.826	-0.888
H11	0.101	0.423	-2.146
H12	0.101	0.423	2.146
H13	0.743	1.843	1.311
H14	0.743	1.843	-1.311
H15	1.633	0.329	1.268
H16	1.633	0.329	-1.268
H17	-2.072	0.740	-0.882
H18	-2.072	0.740	0.882

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4374	2.3260	1.4104	2.0077	3.2985	2.4435	2.4435	2.0896	2.0896	2.6504	2.6504	3.3776	3.3776	2.7941	2.7941	2.5564	2.5564
C2	1.4374		1.5228	2.4297	3.3188	2.1639	1.5277	1.5277	2.7567	2.7567	2.1602	2.1602	2.1598	2.1598	2.1819	2.1819	2.1537	2.1537
C3	2.3260	1.5228		3.6637	4.3233	1.0891	2.5016	2.5016	4.0870	4.0870	2.7539	2.7539	2.7279	2.7279	3.4638	3.4638	1.0885	1.0885
C4	1.4104	2.4297	3.6637		1.0870	4.5416	2.9697	2.9697	1.0931	1.0931	3.2286	3.2286	3.9956	3.9956	2.7760	2.7760	3.9021	3.9021
H5	2.0077	3.3188	4.3233	1.0870		5.3052	3.9206	3.9206	1.7676	1.7676	3.9805	3.9805	4.9772	4.9772	3.7757	3.7757	4.4056	4.4056
H6	3.2985	2.1639	1.0891	4.5416	5.3052		2.7615	2.7615	4.8536	4.8536	3.1289	3.1289	2.5376	2.5376	3.7555	3.7555	1.7710	1.7710
C7	2.4435	1.5277	2.5016	2.9697	3.9206	2.7615		2.5155	2.6880	3.4191	3.4616	1.0892	1.0894	2.7900	1.0891	2.7501	3.4499	2.7318
C8	2.4435	1.5277	2.5016	2.9697	3.9206	2.7615	2.5155		3.4191	2.6880	1.0892	3.4616	2.7900	1.0894	2.7501	1.0891	2.7318	3.4499
H9	2.0896	2.7567	4.0870	1.0931	1.7676	4.8536	2.6880	3.4191		1.7751	3.9512	2.8274	3.7302	4.3092	2.2192	3.0700	4.5655	4.2084
H10	2.0896	2.7567	4.0870	1.0931	1.7676	4.8536	3.4191	2.6880	1.7751		2.8274	3.9512	4.3092	3.7302	3.0700	2.2192	4.2084	4.5655
H11	2.6504	2.1602	2.7539	3.2286	3.9805	3.1289	3.4616	1.0892	3.9512	2.8274		4.2918	3.7922	1.7679	3.7428	1.7688	2.5337	3.7408
H12	2.6504	2.1602	2.7539	3.2286	3.9805	3.1289	1.0892	3.4616	2.8274	3.9512	4.2918		1.7679	3.7922	1.7688	3.7428	3.7408	2.5337
H13	3.3776	2.1598	2.7279	3.9956	4.9772	2.5376	1.0894	2.7900	3.7302	4.3092	3.7922	1.7679		2.6226	1.7572	3.1203	3.7357	3.0540
H14	3.3776	2.1598	2.7279	3.9956	4.9772	2.5376	2.7900	1.0894	4.3092	3.7302	1.7679	3.7922	2.6226		3.1203	1.7572	3.0540	3.7357
H15	2.7941	2.1819	3.4638	2.7760	3.7757	3.7555	1.0891	2.7501	2.2192	3.0700	3.7428	1.7688	1.7572	3.1203		2.5351	4.3038	3.7481
H16	2.7941	2.1819	3.4638	2.7760	3.7757	3.7555	2.7501	1.0891	3.0700	2.2192	1.7688	3.7428	3.1203	1.7572	2.5351		3.7481	4.3038
H17	2.5564	2.1537	1.0885	3.9021	4.4056	1.7710	3.4499	2.7318	4.5655	4.2084	2.5337	3.7408	3.7357	3.0540	4.3038	3.7481		1.7648
H18	2.5564	2.1537	1.0885	3.9021	4.4056	1.7710	2.7318	3.4499	4.2084	4.5655	3.7408	2.5337	3.0540	3.7357	3.7481	4.3038	1.7648

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	103.542	O1	C2	C7	110.951
O1	C2	C8	110.951	O1	C4	H5	106.292
O1	C4	H9	112.553	O1	C4	H10	112.553
C2	O1	C4	117.116	C2	C3	H6	110.788
C2	C3	H17	110.012	C2	C3	H18	110.012
C2	C7	H12	110.143	C2	C7	H13	110.103
C2	C7	H15	111.894	C2	C8	H11	110.143
C2	C8	H14	110.103	C2	C8	H16	111.894
C3	C2	C7	110.175	C3	C2	C8	110.175
H5	C4	H9	108.349	H5	C4	H10	108.349
H6	C3	H17	108.830	H6	C3	H18	108.830
C7	C2	C8	110.827	H9	C4	H10	108.572
H11	C8	H14	108.479	H11	C8	H16	108.583
H12	C7	H13	108.479	H12	C7	H15	108.583
H13	C7	H15	107.538	H14	C8	H16	107.538
H17	C3	H18	108.314

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.352
2	C	0.266
3	C	-0.287
4	C	-0.106
5	H	0.118
6	H	0.082
7	C	-0.321
8	C	-0.321
9	H	0.063
10	H	0.063
11	H	0.105
12	H	0.105
13	H	0.098
14	H	0.098
15	H	0.095
16	H	0.095
17	H	0.098
18	H	0.098

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	9.493	-0.546	0.000
y	-0.546	10.291	0.000
z	0.000	0.000	9.429

<r²> (average value of r²) Å²

<r²>	179.578
(<r²>)^1/2	13.401

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

using model chemistry: B2PLYP/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C5H12O (Propane, 2-methoxy-2-methyl-)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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