CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-272.842600
Energy at 298.15K	-272.855774
Nuclear repulsion energy	271.738800

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 B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	3017	48.83
2	A	3148	3011	16.04
3	A	3146	3009	13.62
4	A	3140	3004	60.16
5	A	3066	2933	7.95
6	A	3060	2927	30.93
7	A	3013	2882	56.31
8	A	1520	1454	13.07
9	A	1512	1447	6.57
10	A	1496	1431	3.76
11	A	1485	1421	1.24
12	A	1463	1399	0.71
13	A	1414	1353	16.26
14	A	1394	1333	23.55
15	A	1289	1233	12.26
16	A	1236	1182	114.52
17	A	1199	1147	3.18
18	A	1145	1095	88.07
19	A	1037	992	1.30
20	A	926	886	0.09
21	A	873	835	19.74
22	A	739	707	5.56
23	A	500	478	1.65
24	A	404	386	0.50
25	A	357	341	0.72
26	A	290	278	0.53
27	A	250	239	0.38
28	A	3154	3017	29.13
29	A	3147	3011	6.43
30	A	3138	3002	0.19
31	A	3073	2940	73.30
32	A	3056	2923	8.13
33	A	1506	1441	1.05
34	A	1488	1424	6.93
35	A	1480	1415	0.34
36	A	1464	1401	0.05
37	A	1388	1328	24.89
38	A	1259	1204	17.72
39	A	1168	1118	1.74
40	A	1028	984	2.14
41	A	945	904	0.06
42	A	914	874	0.00
43	A	451	432	6.75
44	A	336	322	0.80
45	A	290	277	1.93
46	A	234	224	1.10
47	A	168	161	1.07
48	A	16	15	3.91

Unscaled Zero Point Vibrational Energy (zpe) 35978.9 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 34417.4 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 B1B95/6-31+G**

A	B	C
0.14706	0.09166	0.09152

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.449	-1.029	0.000
C2	-0.142	0.372	0.000
C3	-1.513	1.036	0.000
C4	0.633	-1.927	0.000
H5	0.199	-2.928	0.000
H6	-1.417	2.125	0.000
C7	0.633	0.761	1.258
C8	0.633	0.761	-1.258
H9	1.264	-1.826	0.892
H10	1.264	-1.826	-0.892
H11	0.103	0.420	-2.151
H12	0.103	0.420	2.151
H13	0.740	1.848	1.314
H14	0.740	1.848	-1.314
H15	1.639	0.333	1.266
H16	1.639	0.333	-1.266
H17	-2.077	0.733	-0.885
H18	-2.077	0.733	0.885

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4345	2.3232	1.4063	2.0068	3.2990	2.4409	2.4409	2.0891	2.0891	2.6515	2.6515	3.3785	3.3785	2.7961	2.7961	2.5573	2.5573
C2	1.4345		1.5226	2.4269	3.3182	2.1667	1.5280	1.5280	2.7577	2.7577	2.1650	2.1650	2.1635	2.1635	2.1859	2.1859	2.1578	2.1578
C3	2.3232	1.5226		3.6589	4.3184	1.0928	2.5026	2.5026	4.0860	4.0860	2.7593	2.7593	2.7311	2.7311	3.4686	3.4686	1.0925	1.0925
C4	1.4063	2.4269	3.6589		1.0910	4.5411	2.9681	2.9681	1.0974	1.0974	3.2277	3.2277	3.9983	3.9983	2.7792	2.7792	3.8996	3.8996
H5	2.0068	3.3182	4.3184	1.0910		5.3052	3.9220	3.9220	1.7736	1.7736	3.9810	3.9810	4.9826	4.9826	3.7832	3.7832	4.4013	4.4013
H6	3.2990	2.1667	1.0928	4.5411	5.3052		2.7647	2.7647	4.8567	4.8567	3.1366	3.1366	2.5405	2.5405	3.7617	3.7617	1.7764	1.7764
C7	2.4409	1.5280	2.5026	2.9681	3.9220	2.7647		2.5153	2.6874	3.4221	3.4660	1.0931	1.0930	2.7934	1.0932	2.7499	3.4551	2.7360
C8	2.4409	1.5280	2.5026	2.9681	3.9220	2.7647	2.5153		3.4221	2.6874	1.0931	3.4660	2.7934	1.0930	2.7499	1.0932	2.7360	3.4551
H9	2.0891	2.7577	4.0860	1.0974	1.7736	4.8567	2.6874	3.4221		1.7846	3.9562	2.8242	3.7341	4.3165	2.2227	3.0754	4.5682	4.2083
H10	2.0891	2.7577	4.0860	1.0974	1.7736	4.8567	3.4221	2.6874	1.7846		2.8242	3.9562	4.3165	3.7341	3.0754	2.2227	4.2083	4.5682
H11	2.6515	2.1650	2.7593	3.2277	3.9810	3.1366	3.4660	1.0931	3.9562	2.8242		4.3011	3.8004	1.7729	3.7469	1.7753	2.5399	3.7502
H12	2.6515	2.1650	2.7593	3.2277	3.9810	3.1366	1.0931	3.4660	2.8242	3.9562	4.3011		1.7729	3.8004	1.7753	3.7469	3.7502	2.5399
H13	3.3785	2.1635	2.7311	3.9983	4.9826	2.5405	1.0930	2.7934	3.7341	4.3165	3.8004	1.7729		2.6272	1.7618	3.1232	3.7433	3.0597
H14	3.3785	2.1635	2.7311	3.9983	4.9826	2.5405	2.7934	1.0930	4.3165	3.7341	1.7729	3.8004	2.6272		3.1232	1.7618	3.0597	3.7433
H15	2.7961	2.1859	3.4686	2.7792	3.7832	3.7617	1.0932	2.7499	2.2227	3.0754	3.7469	1.7753	1.7618	3.1232		2.5313	4.3124	3.7571
H16	2.7961	2.1859	3.4686	2.7792	3.7832	3.7617	2.7499	1.0932	3.0754	2.2227	1.7753	3.7469	3.1232	1.7618	2.5313		3.7571	4.3124
H17	2.5573	2.1578	1.0925	3.8996	4.4013	1.7764	3.4551	2.7360	4.5682	4.2083	2.5399	3.7502	3.7433	3.0597	4.3124	3.7571		1.7700
H18	2.5573	2.1578	1.0925	3.8996	4.4013	1.7764	2.7360	3.4551	4.2083	4.5682	3.7502	2.5399	3.0597	3.7433	3.7571	4.3124	1.7700

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	103.519	O1	C2	C7	110.919
O1	C2	C8	110.919	O1	C4	H5	106.258
O1	C4	H9	112.521	O1	C4	H10	112.521
C2	O1	C4	117.361	C2	C3	H6	110.811
C2	C3	H17	110.118	C2	C3	H18	110.118
C2	C7	H12	110.276	C2	C7	H13	110.160
C2	C7	H15	111.938	C2	C8	H11	110.276
C2	C8	H14	110.160	C2	C8	H16	111.938
C3	C2	C7	110.240	C3	C2	C8	110.240
H5	C4	H9	108.278	H5	C4	H10	108.278
H6	C3	H17	108.763	H6	C3	H18	108.763
C7	C2	C8	110.787	H9	C4	H10	108.797
H11	C8	H14	108.383	H11	C8	H16	108.585
H12	C7	H13	108.383	H12	C7	H15	108.585
H13	C7	H15	107.386	H14	C8	H16	107.386
H17	C3	H18	108.207

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.251
2	C	-0.195
3	C	-0.448
4	C	-0.184
5	H	0.155
6	H	0.153
7	C	-0.410
8	C	-0.410
9	H	0.135
10	H	0.135
11	H	0.172
12	H	0.172
13	H	0.162
14	H	0.162
15	H	0.156
16	H	0.156
17	H	0.170
18	H	0.170

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

	x	y	z	Total
	1.220	0.571	0.000	1.347
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.691	-2.104	0.000
y	-2.104	-38.449	0.000
z	0.000	0.000	-40.087

Traceless
	x	y	z
x	-1.423	-2.104	0.000
y	-2.104	1.940	0.000
z	0.000	0.000	-0.517

Polar
3z²-r²	-1.034
x²-y²	-2.242
xy	-2.104
xz	0.000
yz	0.000

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

	x	y	z
x	9.372	-0.442	0.000
y	-0.442	10.160	0.000
z	0.000	0.000	9.365

<r²> (average value of r²) Å²

<r²>	179.127
(<r²>)^1/2	13.384

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

using model chemistry: B1B95/6-31+G**

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: B1B95/6-31+G**

States and conformations

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