CCCBDB calculation results Page

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

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-271.122808
Energy at 298.15K	-271.135889
Nuclear repulsion energy	267.264334

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 PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3078	3050	35.72
2	A	3067	3039	8.22
3	A	3059	3031	42.48
4	A	3047	3019	29.19
5	A	2994	2966	5.99
6	A	2985	2958	17.47
7	A	2922	2896	48.37
8	A	1539	1525	22.80
9	A	1533	1519	4.89
10	A	1514	1500	5.47
11	A	1504	1490	0.58
12	A	1448	1434	0.48
13	A	1412	1399	10.74
14	A	1387	1374	20.81
15	A	1257	1246	17.12
16	A	1211	1200	79.77
17	A	1150	1139	9.38
18	A	1044	1034	18.48
19	A	1018	1009	58.54
20	A	915	907	0.02
21	A	820	813	6.97
22	A	695	689	3.85
23	A	485	480	2.20
24	A	383	379	1.02
25	A	352	348	0.89
26	A	272	269	0.79
27	A	244	241	0.61
28	A	3074	3046	26.03
29	A	3065	3037	3.58
30	A	3053	3025	0.45
31	A	2982	2955	32.04
32	A	2965	2938	46.90
33	A	1518	1504	0.02
34	A	1502	1489	7.92
35	A	1496	1483	0.73
36	A	1482	1469	0.05
37	A	1385	1372	22.30
38	A	1240	1229	30.34
39	A	1115	1105	0.01
40	A	1033	1023	1.51
41	A	960	951	0.00
42	A	904	896	0.09
43	A	423	419	4.73
44	A	329	326	2.64
45	A	269	266	1.44
46	A	224	222	0.99
47	A	186	185	1.34
48	A	55	55	4.25

Unscaled Zero Point Vibrational Energy (zpe) 35296.1 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 34974.9 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 PBEPBE/3-21G

A	B	C
0.14270	0.08895	0.08825

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.495	-1.053	0.000
C2	-0.136	0.389	0.000
C3	-1.522	1.063	0.000
C4	0.648	-1.965	0.000
H5	0.208	-2.975	0.000
H6	-1.419	2.161	0.000
C7	0.648	0.775	1.272
C8	0.648	0.775	-1.272
H9	1.290	-1.860	0.899
H10	1.290	-1.860	-0.899
H11	0.097	0.428	-2.162
H12	0.097	0.428	2.162
H13	0.762	1.872	1.324
H14	0.762	1.872	-1.324
H15	1.657	0.325	1.278
H16	1.657	0.325	-1.278
H17	-2.081	0.743	-0.895
H18	-2.081	0.743	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		1.4861	2.3515	1.4621	2.0466	3.3441	2.5033	2.5033	2.1550	2.1550	2.6866	2.6866	3.4477	3.4477	2.8563	2.8563	2.5576	2.5576
C2	1.4861		1.5408	2.4809	3.3819	2.1877	1.5433	1.5433	2.8109	2.8109	2.1753	2.1753	2.1810	2.1810	2.2022	2.2022	2.1703	2.1703
C3	2.3515	1.5408		3.7245	4.3925	1.1031	2.5317	2.5317	4.1540	4.1540	2.7746	2.7746	2.7608	2.7608	3.5041	3.5041	1.1030	1.1030
C4	1.4621	2.4809	3.7245		1.1025	4.6145	3.0206	3.0206	1.1090	1.1090	3.2715	3.2715	4.0601	4.0601	2.8088	2.8088	3.9471	3.9471
H5	2.0466	3.3819	4.3925	1.1025		5.3876	3.9846	3.9846	1.7947	1.7947	4.0333	4.0333	5.0552	5.0552	3.8237	3.8237	4.4567	4.4567
H6	3.3441	2.1877	1.1031	4.6145	5.3876		2.7951	2.7951	4.9312	4.9312	3.1589	3.1589	2.5677	2.5677	3.8033	3.8033	1.8031	1.8031
C7	2.5033	1.5433	2.5317	3.0206	3.9846	2.7951		2.5439	2.7381	3.4741	3.4958	1.1037	1.1039	2.8202	1.1044	2.7785	3.4853	2.7556
C8	2.5033	1.5433	2.5317	3.0206	3.9846	2.7951	2.5439		3.4741	2.7381	1.1037	3.4958	2.8202	1.1039	2.7785	1.1044	2.7556	3.4853
H9	2.1550	2.8109	4.1540	1.1090	1.7947	4.9312	2.7381	3.4741		1.7973	4.0036	2.8733	3.7935	4.3760	2.2479	3.1057	4.6213	4.2589
H10	2.1550	2.8109	4.1540	1.1090	1.7947	4.9312	3.4741	2.7381	1.7973		2.8733	4.0036	4.3760	3.7935	3.1057	2.2479	4.2589	4.6213
H11	2.6866	2.1753	2.7746	3.2715	4.0333	3.1589	3.4958	1.1037	4.0036	2.8733		4.3249	3.8318	1.7979	3.7787	1.7964	2.5393	3.7671
H12	2.6866	2.1753	2.7746	3.2715	4.0333	3.1589	1.1037	3.4958	2.8733	4.0036	4.3249		1.7979	3.8318	1.7964	3.7787	3.7671	2.5393
H13	3.4477	2.1810	2.7608	4.0601	5.0552	2.5677	1.1039	2.8202	3.7935	4.3760	3.8318	1.7979		2.6475	1.7881	3.1563	3.7792	3.0891
H14	3.4477	2.1810	2.7608	4.0601	5.0552	2.5677	2.8202	1.1039	4.3760	3.7935	1.7979	3.8318	2.6475		3.1563	1.7881	3.0891	3.7792
H15	2.8563	2.2022	3.5041	2.8088	3.8237	3.8033	1.1044	2.7785	2.2479	3.1057	3.7787	1.7964	1.7881	3.1563		2.5552	4.3436	3.7805
H16	2.8563	2.2022	3.5041	2.8088	3.8237	3.8033	2.7785	1.1044	3.1057	2.2479	1.7964	3.7787	3.1563	1.7881	2.5552		3.7805	4.3436
H17	2.5576	2.1703	1.1030	3.9471	4.4567	1.8031	3.4853	2.7556	4.6213	4.2589	2.5393	3.7671	3.7792	3.0891	4.3436	3.7805		1.7903
H18	2.5576	2.1703	1.1030	3.9471	4.4567	1.8031	2.7556	3.4853	4.2589	4.6213	3.7671	2.5393	3.0891	3.7792	3.7805	4.3436	1.7903

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	101.937	O1	C2	C7	111.432
O1	C2	C8	111.432	O1	C4	H5	105.020
O1	C4	H9	113.185	O1	C4	H10	113.185
C2	O1	C4	114.596	C2	C3	H6	110.583
C2	C3	H17	109.233	C2	C3	H18	109.233
C2	C7	H12	109.405	C2	C7	H13	109.840
C2	C7	H15	111.474	C2	C8	H11	109.405
C2	C8	H14	109.840	C2	C8	H16	111.474
C3	C2	C7	110.349	C3	C2	C8	110.349
H5	C4	H9	108.490	H5	C4	H10	108.490
H6	C3	H17	109.632	H6	C3	H18	109.632
C7	C2	C8	111.012	H9	C4	H10	108.258
H11	C8	H14	109.057	H11	C8	H16	108.890
H12	C7	H13	109.057	H12	C7	H15	108.890
H13	C7	H15	108.130	H14	C8	H16	108.130
H17	C3	H18	108.492

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.429
2	C	0.093
3	C	-0.551
4	C	-0.381
5	H	0.216
6	H	0.190
7	C	-0.576
8	C	-0.576
9	H	0.186
10	H	0.186
11	H	0.212
12	H	0.212
13	H	0.200
14	H	0.200
15	H	0.198
16	H	0.198
17	H	0.212
18	H	0.212

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

	x	y	z	Total
	1.206	0.434	0.000	1.282
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.858	-2.112	0.000
y	-2.112	-37.683	0.000
z	0.000	0.000	-39.637

Traceless
	x	y	z
x	-1.198	-2.112	0.000
y	-2.112	2.064	0.000
z	0.000	0.000	-0.866

Polar
3z²-r²	-1.733
x²-y²	-2.175
xy	-2.112
xz	0.000
yz	0.000

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

	x	y	z
x	7.989	-0.541	0.000
y	-0.541	9.217	0.000
z	0.000	0.000	7.842

<r²> (average value of r²) Å²

<r²>	183.444
(<r²>)^1/2	13.544

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

using model chemistry: PBEPBE/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: PBEPBE/3-21G

States and conformations

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