CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G**

	hartrees
Energy at 0K	-271.529002
Energy at 298.15K	-271.542130
Nuclear repulsion energy	273.262097

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3093	3035	21.96
2	A	3084	3027	7.86
3	A	3074	3017	31.03
4	A	3065	3008	19.64
5	A	2993	2937	4.99
6	A	2987	2932	13.41
7	A	2911	2857	55.85
8	A	1466	1438	13.06
9	A	1454	1427	6.74
10	A	1441	1414	2.95
11	A	1423	1397	0.55
12	A	1406	1380	2.41
13	A	1357	1331	25.24
14	A	1341	1316	36.87
15	A	1262	1239	7.67
16	A	1215	1193	143.21
17	A	1168	1146	14.81
18	A	1150	1129	31.61
19	A	1002	983	0.47
20	A	907	890	1.53
21	A	869	853	11.22
22	A	750	736	4.19
23	A	497	488	2.10
24	A	397	390	0.72
25	A	359	353	1.02
26	A	288	282	0.54
27	A	250	245	0.37
28	A	3086	3028	18.34
29	A	3083	3025	1.12
30	A	3071	3014	1.35
31	A	2985	2929	20.47
32	A	2963	2907	45.19
33	A	1442	1415	0.60
34	A	1427	1400	5.31
35	A	1416	1390	0.60
36	A	1398	1372	0.05
37	A	1332	1307	41.19
38	A	1234	1211	11.46
39	A	1138	1116	0.43
40	A	994	975	0.72
41	A	907	890	0.11
42	A	892	876	0.68
43	A	447	438	5.80
44	A	334	328	1.08
45	A	283	277	1.65
46	A	232	227	1.13
47	A	177	173	0.71
48	A	40	39	2.85

Unscaled Zero Point Vibrational Energy (zpe) 35044.1 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 34388.8 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/6-31G**

A	B	C
0.14884	0.09339	0.09333

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

Geometric Data calculated at LSDA/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.458	-1.022	0.000
C2	-0.144	0.366	0.000
C3	-1.497	1.036	0.000
C4	0.629	-1.894	0.000
H5	0.219	-2.916	0.000
H6	-1.394	2.133	0.000
C7	0.629	0.744	1.248
C8	0.629	0.744	-1.248
H9	1.275	-1.785	0.897
H10	1.275	-1.785	-0.897
H11	0.082	0.413	-2.147
H12	0.082	0.413	2.147
H13	0.759	1.838	1.304
H14	0.759	1.838	-1.304
H15	1.635	0.292	1.264
H16	1.635	0.292	-1.264
H17	-2.068	0.732	-0.893
H18	-2.068	0.732	0.893

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4229	2.3061	1.3928	2.0113	3.2914	2.4208	2.4208	2.0948	2.0948	2.6382	2.6382	3.3702	3.3702	2.7754	2.7754	2.5433	2.5433
C2	1.4229		1.5104	2.3878	3.3019	2.1648	1.5164	1.5164	2.7280	2.7280	2.1595	2.1595	2.1636	2.1636	2.1834	2.1834	2.1525	2.1525
C3	2.3061	1.5104		3.6201	4.3091	1.1019	2.4830	2.4830	4.0556	4.0556	2.7376	2.7376	2.7263	2.7263	3.4589	3.4589	1.1023	1.1023
C4	1.3928	2.3878	3.6201		1.1016	4.5063	2.9185	2.9185	1.1111	1.1111	3.1981	3.1981	3.9545	3.9545	2.7176	2.7176	3.8685	3.8685
H5	2.0113	3.3019	4.3091	1.1016		5.3008	3.8893	3.8893	1.7890	1.7890	3.9636	3.9636	4.9588	4.9588	3.7274	3.7274	4.3977	4.3977
H6	3.2914	2.1648	1.1019	4.5063	5.3008		2.7530	2.7530	4.8245	4.8245	3.1224	3.1224	2.5339	2.5339	3.7632	3.7632	1.7929	1.7929
C7	2.4208	1.5164	2.4830	2.9185	3.8893	2.7530		2.4970	2.6337	3.3790	3.4553	1.1030	1.1023	2.7794	1.1034	2.7436	3.4436	2.7203
C8	2.4208	1.5164	2.4830	2.9185	3.8893	2.7530	2.4970		3.3790	2.6337	1.1030	3.4553	2.7794	1.1023	2.7436	1.1034	2.7203	3.4436
H9	2.0948	2.7280	4.0556	1.1111	1.7890	4.8245	2.6337	3.3790		1.7948	3.9394	2.7950	3.6813	4.2698	2.1390	3.0184	4.5513	4.1844
H10	2.0948	2.7280	4.0556	1.1111	1.7890	4.8245	3.3790	2.6337	1.7948		2.7950	3.9394	4.2698	3.6813	3.0184	2.1390	4.1844	4.5513
H11	2.6382	2.1595	2.7376	3.1981	3.9636	3.1224	3.4553	1.1030	3.9394	2.7950		4.2943	3.7942	1.7889	3.7495	1.7908	2.5098	3.7373
H12	2.6382	2.1595	2.7376	3.1981	3.9636	3.1224	1.1030	3.4553	2.7950	3.9394	4.2943		1.7889	3.7942	1.7908	3.7495	3.7373	2.5098
H13	3.3702	2.1636	2.7263	3.9545	4.9588	2.5339	1.1023	2.7794	3.6813	4.2698	3.7942	1.7889		2.6072	1.7773	3.1221	3.7467	3.0630
H14	3.3702	2.1636	2.7263	3.9545	4.9588	2.5339	2.7794	1.1023	4.2698	3.6813	1.7889	3.7942	2.6072		3.1221	1.7773	3.0630	3.7467
H15	2.7754	2.1834	3.4589	2.7176	3.7274	3.7632	1.1034	2.7436	2.1390	3.0184	3.7495	1.7908	1.7773	3.1221		2.5270	4.3078	3.7476
H16	2.7754	2.1834	3.4589	2.7176	3.7274	3.7632	2.7436	1.1034	3.0184	2.1390	1.7908	3.7495	3.1221	1.7773	2.5270		3.7476	4.3078
H17	2.5433	2.1525	1.1023	3.8685	4.3977	1.7929	3.4436	2.7203	4.5513	4.1844	2.5098	3.7373	3.7467	3.0630	4.3078	3.7476		1.7857
H18	2.5433	2.1525	1.1023	3.8685	4.3977	1.7929	2.7203	3.4436	4.1844	4.5513	3.7373	2.5098	3.0630	3.7467	3.7476	4.3078	1.7857

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	103.621	O1	C2	C7	110.854
O1	C2	C8	110.854	O1	C4	H5	106.896
O1	C4	H9	113.090	O1	C4	H10	113.090
C2	O1	C4	115.995	C2	C3	H6	110.959
C2	C3	H17	109.959	C2	C3	H18	109.959
C2	C7	H12	110.061	C2	C7	H13	110.424
C2	C7	H15	111.937	C2	C8	H11	110.061
C2	C8	H14	110.424	C2	C8	H16	111.937
C3	C2	C7	110.233	C3	C2	C8	110.233
H5	C4	H9	107.899	H5	C4	H10	107.899
H6	C3	H17	108.860	H6	C3	H18	108.860
C7	C2	C8	110.833	H9	C4	H10	107.736
H11	C8	H14	108.425	H11	C8	H16	108.512
H12	C7	H13	108.425	H12	C7	H15	108.512
H13	C7	H15	107.371	H14	C8	H16	107.371
H17	C3	H18	108.184

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.402
2	C	0.228
3	C	-0.407
4	C	-0.198
5	H	0.148
6	H	0.128
7	C	-0.415
8	C	-0.415
9	H	0.116
10	H	0.116
11	H	0.144
12	H	0.144
13	H	0.135
14	H	0.135
15	H	0.129
16	H	0.129
17	H	0.143
18	H	0.143

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

	x	y	z	Total
	0.988	0.491	0.000	1.104
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.969	-1.701	0.000
y	-1.701	-37.910	0.000
z	0.000	0.000	-39.591

Traceless
	x	y	z
x	-1.219	-1.701	0.000
y	-1.701	1.870	0.000
z	0.000	0.000	-0.652

Polar
3z²-r²	-1.303
x²-y²	-2.060
xy	-1.701
xz	0.000
yz	0.000

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

	x	y	z
x	8.628	-0.513	0.000
y	-0.513	9.619	0.000
z	0.000	0.000	8.587

<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/6-31G**

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/6-31G**

States and conformations

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