CCCBDB calculation results Page

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

Energy calculated at LSDA/3-21G

	hartrees
Energy at 0K	-270.047716
Energy at 298.15K	-270.060887
Nuclear repulsion energy	271.167283

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 LSDA/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3091	3040	18.75
2	A	3079	3029	6.10
3	A	3067	3016	27.64
4	A	3056	3005	18.48
5	A	2995	2946	4.24
6	A	2986	2937	10.66
7	A	2911	2863	45.61
8	A	1521	1496	27.96
9	A	1512	1487	6.37
10	A	1491	1467	9.37
11	A	1478	1454	0.51
12	A	1436	1412	2.55
13	A	1395	1372	23.85
14	A	1369	1347	40.09
15	A	1283	1262	15.37
16	A	1224	1204	94.23
17	A	1154	1135	14.07
18	A	1086	1068	60.54
19	A	1032	1015	1.73
20	A	930	915	0.83
21	A	854	840	5.75
22	A	733	721	4.31
23	A	493	485	2.75
24	A	384	378	1.02
25	A	361	355	1.25
26	A	284	280	1.02
27	A	247	243	0.58
28	A	3083	3032	15.36
29	A	3077	3027	1.39
30	A	3062	3012	0.88
31	A	2982	2934	14.81
32	A	2953	2905	50.19
33	A	1494	1470	0.35
34	A	1479	1455	11.59
35	A	1470	1446	1.66
36	A	1453	1429	0.15
37	A	1366	1343	44.08
38	A	1262	1242	29.57
39	A	1125	1107	0.04
40	A	1028	1011	0.84
41	A	951	935	0.04
42	A	919	904	0.21
43	A	429	422	5.68
44	A	336	331	2.36
45	A	277	273	2.08
46	A	228	225	1.07
47	A	186	183	1.09
48	A	48	47	4.19

Unscaled Zero Point Vibrational Energy (zpe) 35329.6 cm^-1
Scaled (by 0.9836) Zero Point Vibrational Energy (zpe) 34750.2 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 LSDA/3-21G

A	B	C
0.14720	0.09213	0.09153

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

Geometric Data calculated at LSDA/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.491	-1.034	0.000
C2	-0.140	0.381	0.000
C3	-1.498	1.056	0.000
C4	0.638	-1.916	0.000
H5	0.225	-2.938	0.000
H6	-1.388	2.153	0.000
C7	0.638	0.749	1.251
C8	0.638	0.749	-1.251
H9	1.284	-1.801	0.897
H10	1.284	-1.801	-0.897
H11	0.079	0.412	-2.142
H12	0.079	0.412	2.142
H13	0.774	1.844	1.303
H14	0.774	1.844	-1.303
H15	1.638	0.278	1.257
H16	1.638	0.278	-1.257
H17	-2.059	0.737	-0.895
H18	-2.059	0.737	0.895

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4585	2.3199	1.4326	2.0339	3.3117	2.4543	2.4543	2.1315	2.1315	2.6469	2.6469	3.4032	3.4032	2.7992	2.7992	2.5293	2.5293
C2	1.4585		1.5156	2.4255	3.3394	2.1673	1.5190	1.5190	2.7558	2.7558	2.1534	2.1534	2.1615	2.1615	2.1800	2.1800	2.1466	2.1466
C3	2.3199	1.5156		3.6596	4.3495	1.1031	2.4942	2.4942	4.0867	4.0867	2.7365	2.7365	2.7345	2.7345	3.4664	3.4664	1.1036	1.1036
C4	1.4326	2.4255	3.6596		1.1027	4.5459	2.9444	2.9444	1.1114	1.1114	3.2125	3.2125	3.9813	3.9813	2.7188	2.7188	3.8876	3.8876
H5	2.0339	3.3394	4.3495	1.1027		5.3409	3.9159	3.9159	1.7945	1.7945	3.9792	3.9792	4.9865	4.9865	3.7310	3.7310	4.4186	4.4186
H6	3.3117	2.1673	1.1031	4.5459	5.3409		2.7645	2.7645	4.8559	4.8559	3.1261	3.1261	2.5429	2.5429	3.7753	3.7753	1.8047	1.8047
C7	2.4543	1.5190	2.4942	2.9444	3.9159	2.7645		2.5024	2.6543	3.3964	3.4553	1.1043	1.1039	2.7819	1.1054	2.7406	3.4468	2.7202
C8	2.4543	1.5190	2.4942	2.9444	3.9159	2.7645	2.5024		3.3964	2.6543	1.1043	3.4553	2.7819	1.1039	2.7406	1.1054	2.7202	3.4468
H9	2.1315	2.7558	4.0867	1.1114	1.7945	4.8559	2.6543	3.3964		1.7944	3.9477	2.8102	3.7023	4.2875	2.1391	3.0142	4.5636	4.1968
H10	2.1315	2.7558	4.0867	1.1114	1.7945	4.8559	3.3964	2.6543	1.7944		2.8102	3.9477	4.2875	3.7023	3.0142	2.1391	4.1968	4.5636
H11	2.6469	2.1534	2.7365	3.2125	3.9792	3.1261	3.4553	1.1043	3.9477	2.8102		4.2838	3.7944	1.7988	3.7413	1.7976	2.4960	3.7284
H12	2.6469	2.1534	2.7365	3.2125	3.9792	3.1261	1.1043	3.4553	2.8102	3.9477	4.2838		1.7988	3.7944	1.7976	3.7413	3.7284	2.4960
H13	3.4032	2.1615	2.7345	3.9813	4.9865	2.5429	1.1039	2.7819	3.7023	4.2875	3.7944	1.7988		2.6057	1.7890	3.1224	3.7521	3.0680
H14	3.4032	2.1615	2.7345	3.9813	4.9865	2.5429	2.7819	1.1039	4.2875	3.7023	1.7988	3.7944	2.6057		3.1224	1.7890	3.0680	3.7521
H15	2.7992	2.1800	3.4664	2.7188	3.7310	3.7753	1.1054	2.7406	2.1391	3.0142	3.7413	1.7976	1.7890	3.1224		2.5132	4.3020	3.7425
H16	2.7992	2.1800	3.4664	2.7188	3.7310	3.7753	2.7406	1.1054	3.0142	2.1391	1.7976	3.7413	3.1224	1.7890	2.5132		3.7425	4.3020
H17	2.5293	2.1466	1.1036	3.8876	4.4186	1.8047	3.4468	2.7202	4.5636	4.1968	2.4960	3.7284	3.7521	3.0680	4.3020	3.7425		1.7908
H18	2.5293	2.1466	1.1036	3.8876	4.4186	1.8047	2.7202	3.4468	4.1968	4.5636	3.7284	2.4960	3.0680	3.7521	3.7425	4.3020	1.7908

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	102.511	O1	C2	C7	111.013
O1	C2	C8	111.013	O1	C4	H5	105.950
O1	C4	H9	113.220	O1	C4	H10	113.220
C2	O1	C4	114.050	C2	C3	H6	110.729
C2	C3	H17	109.071	C2	C3	H18	109.071
C2	C7	H12	109.328	C2	C7	H13	109.985
C2	C7	H15	111.365	C2	C8	H11	109.328
C2	C8	H14	109.985	C2	C8	H16	111.365
C3	C2	C7	110.556	C3	C2	C8	110.556
H5	C4	H9	108.292	H5	C4	H10	108.292
H6	C3	H17	109.736	H6	C3	H18	109.736
C7	C2	C8	110.916	H9	C4	H10	107.666
H11	C8	H14	109.094	H11	C8	H16	108.882
H12	C7	H13	109.094	H12	C7	H15	108.882
H13	C7	H15	108.146	H14	C8	H16	108.146
H17	C3	H18	108.457

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.419
2	C	0.083
3	C	-0.580
4	C	-0.414
5	H	0.230
6	H	0.199
7	C	-0.601
8	C	-0.601
9	H	0.193
10	H	0.193
11	H	0.222
12	H	0.222
13	H	0.210
14	H	0.210
15	H	0.205
16	H	0.205
17	H	0.221
18	H	0.221

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

	x	y	z	Total
	1.185	0.452	0.000	1.268
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.928	-2.022	0.000
y	-2.022	-37.623	0.000
z	0.000	0.000	-39.626

Traceless
	x	y	z
x	-1.304	-2.022	0.000
y	-2.022	2.154	0.000
z	0.000	0.000	-0.850

Polar
3z²-r²	-1.700
x²-y²	-2.305
xy	-2.022
xz	0.000
yz	0.000

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

	x	y	z
x	7.910	-0.519	0.000
y	-0.519	9.095	0.000
z	0.000	0.000	7.813

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G

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: LSDA/3-21G

States and conformations

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