CCCBDB calculation results Page

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

Energy calculated at B1B95/CEP-31G*

	hartrees
Energy at 0K	-51.347234
Energy at 298.15K	-51.360215
Nuclear repulsion energy	155.244230

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3038	64.71
2	A	3165	3029	19.27
3	A	3156	3021	66.72
4	A	3144	3009	44.72
5	A	3079	2947	13.16
6	A	3072	2941	27.82
7	A	3021	2892	64.47
8	A	1513	1448	11.93
9	A	1503	1439	6.03
10	A	1487	1424	2.46
11	A	1480	1417	1.19
12	A	1462	1400	0.47
13	A	1408	1348	18.32
14	A	1394	1335	28.41
15	A	1282	1227	10.86
16	A	1240	1187	151.13
17	A	1194	1143	5.17
18	A	1155	1106	57.70
19	A	1029	985	0.61
20	A	917	878	0.66
21	A	884	846	13.84
22	A	737	706	4.47
23	A	489	468	1.53
24	A	390	373	1.13
25	A	336	321	0.53
26	A	269	257	1.05
27	A	239	229	0.05
28	A	3168	3032	41.07
29	A	3162	3027	5.95
30	A	3152	3017	1.75
31	A	3083	2951	93.84
32	A	3068	2937	4.81
33	A	1494	1430	0.96
34	A	1483	1420	3.63
35	A	1474	1411	0.27
36	A	1457	1394	0.09
37	A	1387	1327	29.42
38	A	1255	1201	21.88
39	A	1162	1112	0.86
40	A	1014	971	1.14
41	A	928	889	0.11
42	A	910	871	0.57
43	A	439	420	5.61
44	A	320	306	1.55
45	A	271	259	0.85
46	A	233	223	1.36
47	A	164	157	0.78
48	A	21	20	4.27

Unscaled Zero Point Vibrational Energy (zpe) 35929.6 cm^-1
Scaled (by 0.9572) Zero Point Vibrational Energy (zpe) 34391.9 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 B1B95/CEP-31G*

A	B	C
0.14475	0.09074	0.09048

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

Geometric Data calculated at B1B95/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.458	-1.042	0.000
C2	-0.145	0.362	0.000
C3	-1.523	1.043	0.000
C4	0.639	-1.929	0.000
H5	0.220	-2.947	0.000
H6	-1.423	2.139	0.000
C7	0.639	0.766	1.266
C8	0.639	0.766	-1.266
H9	1.276	-1.819	0.898
H10	1.276	-1.819	-0.898
H11	0.114	0.415	-2.169
H12	0.114	0.415	2.169
H13	0.730	1.862	1.323
H14	0.730	1.862	-1.323
H15	1.660	0.351	1.271
H16	1.660	0.351	-1.271
H17	-2.094	0.739	-0.891
H18	-2.094	0.739	0.891

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4379	2.3412	1.4106	2.0219	3.3243	2.4641	2.4641	2.1021	2.1021	2.6741	2.6741	3.4045	3.4045	2.8349	2.8349	2.5776	2.5776
C2	1.4379		1.5377	2.4211	3.3285	2.1895	1.5428	1.5428	2.7538	2.7538	2.1848	2.1848	2.1829	2.1829	2.2070	2.2070	2.1764	2.1764
C3	2.3412	1.5377		3.6753	4.3539	1.1011	2.5210	2.5210	4.1034	4.1034	2.7891	2.7891	2.7381	2.7381	3.4965	3.4965	1.1009	1.1009
C4	1.4106	2.4211	3.6753		1.1006	4.5611	2.9773	2.9773	1.1071	1.1071	3.2360	3.2360	4.0162	4.0162	2.8025	2.8025	3.9222	3.9222
H5	2.0219	3.3285	4.3539	1.1006		5.3449	3.9447	3.9447	1.7874	1.7874	4.0016	4.0016	5.0132	5.0132	3.8158	3.8158	4.4425	4.4425
H6	3.3243	2.1895	1.1011	4.5611	5.3449		2.7824	2.7824	4.8749	4.8749	3.1688	3.1688	2.5419	2.5419	3.7838	3.7838	1.7901	1.7901
C7	2.4641	1.5428	2.5210	2.9773	3.9447	2.7824		2.5323	2.6876	3.4313	3.4926	1.1017	1.1014	2.8132	1.1018	2.7660	3.4819	2.7587
C8	2.4641	1.5428	2.5210	2.9773	3.9447	2.7824	2.5323		3.4313	2.6876	1.1017	3.4926	2.8132	1.1014	2.7660	1.1018	2.7587	3.4819
H9	2.1021	2.7538	4.1034	1.1071	1.7874	4.8749	2.6876	3.4313		1.7970	3.9685	2.8204	3.7456	4.3341	2.2347	3.0922	4.5945	4.2316
H10	2.1021	2.7538	4.1034	1.1071	1.7874	4.8749	3.4313	2.6876	1.7970		2.8204	3.9685	4.3341	3.7456	3.0922	2.2347	4.2316	4.5945
H11	2.6741	2.1848	2.7891	3.2360	4.0016	3.1688	3.4926	1.1017	3.9685	2.8204		4.3376	3.8298	1.7859	3.7717	1.7887	2.5715	3.7873
H12	2.6741	2.1848	2.7891	3.2360	4.0016	3.1688	1.1017	3.4926	2.8204	3.9685	4.3376		1.7859	3.8298	1.7887	3.7717	3.7873	2.5715
H13	3.4045	2.1829	2.7381	4.0162	5.0132	2.5419	1.1014	2.8132	3.7456	4.3341	3.8298	1.7859		2.6461	1.7752	3.1429	3.7597	3.0691
H14	3.4045	2.1829	2.7381	4.0162	5.0132	2.5419	2.8132	1.1014	4.3341	3.7456	1.7859	3.8298	2.6461		3.1429	1.7752	3.0691	3.7597
H15	2.8349	2.2070	3.4965	2.8025	3.8158	3.7838	1.1018	2.7660	2.2347	3.0922	3.7717	1.7887	1.7752	3.1429		2.5419	4.3492	3.7928
H16	2.8349	2.2070	3.4965	2.8025	3.8158	3.7838	2.7660	1.1018	3.0922	2.2347	1.7887	3.7717	3.1429	1.7752	2.5419		3.7928	4.3492
H17	2.5776	2.1764	1.1009	3.9222	4.4425	1.7901	3.4819	2.7587	4.5945	4.2316	2.5715	3.7873	3.7597	3.0691	4.3492	3.7928		1.7823
H18	2.5776	2.1764	1.1009	3.9222	4.4425	1.7901	2.7587	3.4819	4.2316	4.5945	3.7873	2.5715	3.0691	3.7597	3.7928	4.3492	1.7823

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	103.723	O1	C2	C7	111.471
O1	C2	C8	111.471	O1	C4	H5	106.601
O1	C4	H9	112.658	O1	C4	H10	112.658
C2	O1	C4	116.411	C2	C3	H6	111.065
C2	C3	H17	110.037	C2	C3	H18	110.037
C2	C7	H12	110.296	C2	C7	H13	110.167
C2	C7	H15	112.054	C2	C8	H11	110.296
C2	C8	H14	110.167	C2	C8	H16	112.054
C3	C2	C7	109.841	C3	C2	C8	109.841
H5	C4	H9	108.116	H5	C4	H10	108.116
H6	C3	H17	108.772	H6	C3	H18	108.772
C7	C2	C8	110.304	H9	C4	H10	108.494
H11	C8	H14	108.310	H11	C8	H16	108.533
H12	C7	H13	108.310	H12	C7	H15	108.533
H13	C7	H15	107.360	H14	C8	H16	107.360
H17	C3	H18	108.089

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/CEP-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.202
2	C	0.204
3	C	-0.412
4	C	-0.435
5	H	0.211
6	H	0.129
7	C	-0.539
8	C	-0.539
9	H	0.150
10	H	0.150
11	H	0.173
12	H	0.173
13	H	0.149
14	H	0.149
15	H	0.158
16	H	0.158
17	H	0.163
18	H	0.163

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

	x	y	z	Total
	1.265	0.539	0.000	1.375
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.417	-2.167	0.000
y	-2.167	-37.105	0.000
z	0.000	0.000	-38.968

Traceless
	x	y	z
x	-1.380	-2.167	0.000
y	-2.167	2.087	0.000
z	0.000	0.000	-0.707

Polar
3z²-r²	-1.415
x²-y²	-2.311
xy	-2.167
xz	0.000
yz	0.000

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

	x	y	z
x	8.117	-0.439	0.000
y	-0.439	8.887	0.000
z	0.000	0.000	8.110

<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: B1B95/CEP-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: B1B95/CEP-31G*

States and conformations

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