CCCBDB calculation results Page

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

Energy calculated at B1B95/6-311G**

	hartrees
Energy at 0K	-272.892497
Energy at 298.15K	-272.905793
Nuclear repulsion energy	272.246773

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 B1B95/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	3014	52.45
2	A	3138	3013	31.36
3	A	3132	3007	18.52
4	A	3131	3006	16.06
5	A	3130	3005	10.59
6	A	3126	3001	49.50
7	A	3123	2998	10.16
8	A	3056	2934	72.79
9	A	3055	2934	16.42
10	A	3049	2928	26.19
11	A	3044	2922	0.32
12	A	3000	2881	49.11
13	A	1521	1460	6.40
14	A	1513	1453	11.69
15	A	1506	1446	3.47
16	A	1495	1436	2.12
17	A	1486	1427	4.92
18	A	1482	1423	1.72
19	A	1477	1418	0.01
20	A	1472	1413	0.76
21	A	1460	1402	0.01
22	A	1409	1352	15.70
23	A	1389	1334	23.30
24	A	1381	1326	25.59
25	A	1290	1238	11.71
26	A	1258	1207	18.92
27	A	1236	1186	98.97
28	A	1206	1158	8.20
29	A	1179	1132	1.38
30	A	1140	1095	93.42
31	A	1035	993	1.68
32	A	1026	985	2.22
33	A	945	907	0.09
34	A	921	884	0.15
35	A	911	875	0.01
36	A	872	837	18.53
37	A	740	710	5.18
38	A	503	483	1.85
39	A	449	431	7.26
40	A	401	385	0.29
41	A	368	354	0.89
42	A	333	320	0.27
43	A	311	299	2.49
44	A	283	272	1.08
45	A	249	239	0.28
46	A	236	227	0.57
47	A	181	174	0.49
48	A	40	38	3.18

Unscaled Zero Point Vibrational Energy (zpe) 35913.3 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 34480.4 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 B1B95/6-311G**

A	B	C
0.14740	0.09212	0.09197

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

Geometric Data calculated at B1B95/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.776	0.000	-0.808
C2	0.398	-0.000	0.011
C3	1.532	-0.062	-1.000
C4	-2.016	0.002	-0.149
H5	-2.778	0.021	-0.927
H6	2.502	-0.062	-0.499
C7	0.488	1.285	0.829
C8	0.431	-1.225	0.920
H9	-2.154	0.884	0.488
H10	-2.170	-0.897	0.460
H11	0.285	-2.133	0.331
H12	0.374	2.152	0.176
H13	1.456	1.351	1.327
H14	1.395	-1.294	1.427
H15	-0.282	1.329	1.602
H16	-0.343	-1.181	1.688
H17	1.445	-0.967	-1.601
H18	1.480	0.798	-1.669

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4317	2.3174	1.4039	2.0049	3.2934	2.4350	2.4384	2.0878	2.0871	2.6408	2.6317	3.3720	3.3746	2.7960	2.7954	2.5494	2.5436
C2	1.4317		1.5204	2.4189	3.3112	2.1658	1.5262	1.5260	2.7425	2.7572	2.1595	2.1589	2.1631	2.1623	2.1817	2.1809	2.1518	2.1517
C3	2.3174	1.5204		3.6491	4.3114	1.0911	2.5000	2.5002	4.0860	4.0666	2.7596	2.7616	2.7234	2.7257	3.4632	3.4630	1.0906	1.0907
C4	1.4039	2.4189	3.6491		1.0893	4.5316	2.9780	2.9384	1.0964	1.0962	3.1750	3.2315	4.0067	3.9742	2.7981	2.7514	3.8763	3.8945
H5	2.0049	3.3112	4.3114	1.0893		5.2975	3.9168	3.9064	1.7705	1.7703	3.9500	3.9615	4.9776	4.9680	3.7855	3.7696	4.3890	4.3914
H6	3.2934	2.1658	1.0911	4.5316	5.2975		2.7634	2.7671	4.8524	4.8424	3.1454	3.1440	2.5349	2.5414	3.7550	3.7591	1.7752	1.7749
C7	2.4350	1.5262	2.5000	2.9780	3.9168	2.7634		2.5127	2.6934	3.4585	3.4599	1.0913	1.0914	2.7991	1.0915	2.7401	3.4492	2.7321
C8	2.4384	1.5260	2.5002	2.9384	3.9064	2.7671	2.5127		3.3641	2.6622	1.0915	3.4590	2.8029	1.0913	2.7382	1.0914	2.7295	3.4491
H9	2.0878	2.7425	4.0860	1.0964	1.7705	4.8524	2.6934	3.3641		1.7807	3.8824	2.8458	3.7359	4.2684	2.2230	2.9970	4.5546	4.2271
H10	2.0871	2.7572	4.0666	1.0962	1.7703	4.8424	3.4585	2.6622	1.7807		2.7521	3.9816	4.3542	3.7154	3.1340	2.2201	4.1623	4.5532
H11	2.6408	2.1595	2.7596	3.1750	3.9500	3.1454	3.4599	1.0915	3.8824	2.7521		4.2888	3.8082	1.7709	3.7308	1.7726	2.5371	3.7439
H12	2.6317	2.1589	2.7616	3.2315	3.9615	3.1440	1.0913	3.4590	2.8458	3.9816	4.2888		1.7710	3.8061	1.7723	3.7295	3.7469	2.5425
H13	3.3720	2.1631	2.7234	4.0067	4.9776	2.5349	1.0914	2.8029	3.7359	4.3542	3.8082	1.7710		2.6484	1.7603	3.1272	3.7351	3.0470
H14	3.3746	2.1623	2.7257	3.9742	4.9680	2.5414	2.7991	1.0913	4.2684	3.7154	1.7709	3.8061	2.6484		3.1183	1.7606	3.0467	3.7381
H15	2.7960	2.1817	3.4632	2.7981	3.7855	3.7550	1.0915	2.7382	2.2230	3.1340	3.7308	1.7723	1.7603	3.1183		2.5119	4.3029	3.7533
H16	2.7954	2.1809	3.4630	2.7514	3.7696	3.7591	2.7401	1.0914	2.9970	2.2201	1.7726	3.7295	3.1272	1.7606	2.5119		3.7498	4.3023
H17	2.5494	2.1518	1.0906	3.8763	4.3890	1.7752	3.4492	2.7295	4.5546	4.1623	2.5371	3.7469	3.7351	3.0467	4.3029	3.7498		1.7668
H18	2.5436	2.1517	1.0907	3.8945	4.3914	1.7749	2.7321	3.4491	4.2271	4.5532	3.7439	2.5425	3.0470	3.7381	3.7533	4.3023	1.7668

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	103.399	O1	C2	C7	110.774
O1	C2	C8	111.019	O1	C4	H5	106.373
O1	C4	H9	112.654	O1	C4	H10	112.609
C2	O1	C4	117.081	C2	C3	H6	110.993
C2	C3	H17	109.911	C2	C3	H18	109.901
C2	C7	H12	110.026	C2	C7	H13	110.352
C2	C7	H15	111.835	C2	C8	H11	110.076
C2	C8	H14	110.310	C2	C8	H16	111.787
C3	C2	C7	110.291	C3	C2	C8	110.313
H5	C4	H9	108.199	H5	C4	H10	108.200
H6	C3	H17	108.909	H6	C3	H18	108.884
C7	C2	C8	110.821	H9	C4	H10	108.611
H11	C8	H14	108.443	H11	C8	H16	108.592
H12	C7	H13	108.466	H12	C7	H15	108.568
H13	C7	H15	107.493	H14	C8	H16	107.533
H17	C3	H18	108.185

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.350
2	C	-0.077
3	C	-0.283
4	C	-0.144
5	H	0.127
6	H	0.114
7	C	-0.298
8	C	-0.307
9	H	0.101
10	H	0.104
11	H	0.136
12	H	0.135
13	H	0.124
14	H	0.125
15	H	0.119
16	H	0.120
17	H	0.127
18	H	0.128

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

	x	y	z	Total
	-0.009	-0.005	1.219	1.219
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.142	-0.008	-0.547
y	-0.008	-39.959	-0.016
z	-0.547	-0.016	-41.390

Traceless
	x	y	z
x	3.533	-0.008	-0.547
y	-0.008	-0.693	-0.016
z	-0.547	-0.016	-2.839

Polar
3z²-r²	-5.679
x²-y²	2.817
xy	-0.008
xz	-0.547
yz	-0.016

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

	x	y	z
x	10.138	0.002	-0.084
y	0.002	9.021	0.001
z	-0.084	0.001	8.818

<r²> (average value of r²) Å²

<r²>	178.300
(<r²>)^1/2	13.353

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

using model chemistry: B1B95/6-311G**

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: B1B95/6-311G**

States and conformations

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