CCCBDB calculation results Page

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

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-272.904906
Energy at 298.15K	-272.918026
HF Energy	-272.904906
Nuclear repulsion energy	270.204877

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3061	3022	63.05
2	A'	3055	3015	40.39
3	A'	3051	3011	12.86
4	A'	3048	3008	47.37
5	A'	2986	2947	6.39
6	A'	2979	2940	32.96
7	A'	2928	2890	66.53
8	A'	1495	1476	10.38
9	A'	1482	1463	5.86
10	A'	1471	1452	4.24
11	A'	1461	1442	0.77
12	A'	1438	1419	0.25
13	A'	1392	1374	8.99
14	A'	1366	1348	12.38
15	A'	1252	1236	15.95
16	A'	1188	1172	68.27
17	A'	1176	1160	3.60
18	A'	1069	1055	113.16
19	A'	1020	1007	9.80
20	A'	903	891	0.10
21	A'	826	815	23.35
22	A'	706	697	5.87
23	A'	498	492	1.31
24	A'	409	404	0.84
25	A'	360	355	0.65
26	A'	278	275	0.66
27	A'	254	251	0.21
28	A"	3059	3019	44.45
29	A"	3053	3013	2.24
30	A"	3045	3006	0.08
31	A"	2980	2941	84.67
32	A"	2972	2933	4.18
33	A"	1477	1458	0.00
34	A"	1461	1442	6.12
35	A"	1456	1438	0.39
36	A"	1442	1424	0.01
37	A"	1361	1343	13.64
38	A"	1220	1204	19.67
39	A"	1147	1132	1.33
40	A"	1014	1001	2.42
41	A"	937	924	0.03
42	A"	889	877	0.30
43	A"	453	447	4.88
44	A"	338	333	1.30
45	A"	273	269	0.87
46	A"	222	219	1.37
47	A"	172	170	1.42
48	A"	30	29	2.68

Unscaled Zero Point Vibrational Energy (zpe) 35074.9 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 34618.9 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 B97D3/6-311+G(3df,2p)

A	B	C
0.14563	0.09042	0.09021

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.452	-1.040	0.000
C2	-0.142	0.375	0.000
C3	-1.519	1.043	0.000
C4	0.637	-1.945	0.000
H5	0.198	-2.947	0.000
H6	-1.417	2.133	0.000
C7	0.637	0.769	1.264
C8	0.637	0.769	-1.264
H9	1.269	-1.843	0.893
H10	1.269	-1.843	-0.893
H11	0.106	0.429	-2.158
H12	0.106	0.429	2.158
H13	0.740	1.858	1.316
H14	0.740	1.858	-1.316
H15	1.645	0.344	1.272
H16	1.645	0.344	-1.272
H17	-2.085	0.744	-0.887
H18	-2.085	0.744	0.887

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4485	2.3407	1.4160	2.0144	3.3162	2.4609	2.4609	2.0995	2.0995	2.6700	2.6700	3.3984	3.3984	2.8157	2.8157	2.5761	2.5761
C2	1.4485		1.5308	2.4474	3.3389	2.1716	1.5359	1.5359	2.7771	2.7771	2.1732	2.1732	2.1697	2.1697	2.1934	2.1934	2.1677	2.1677
C3	2.3407	1.5308		3.6851	4.3438	1.0942	2.5141	2.5141	4.1121	4.1121	2.7708	2.7708	2.7384	2.7384	3.4810	3.4810	1.0940	1.0940
C4	1.4160	2.4474	3.6851		1.0931	4.5660	2.9942	2.9942	1.0996	1.0996	3.2525	3.2525	4.0254	4.0254	2.8058	2.8058	3.9278	3.9278
H5	2.0144	3.3389	4.3438	1.0931		5.3300	3.9493	3.9493	1.7784	1.7784	4.0079	4.0079	5.0106	5.0106	3.8125	3.8125	4.4295	4.4295
H6	3.3162	2.1716	1.0942	4.5660	5.3300		2.7703	2.7703	4.8813	4.8813	3.1433	3.1433	2.5417	2.5417	3.7674	3.7674	1.7782	1.7782
C7	2.4609	1.5359	2.5141	2.9942	3.9493	2.7703		2.5274	2.7136	3.4467	3.4796	1.0943	1.0946	2.8015	1.0941	2.7615	3.4692	2.7481
C8	2.4609	1.5359	2.5141	2.9942	3.9493	2.7703	2.5274		3.4467	2.7136	1.0943	3.4796	2.8015	1.0946	2.7615	1.0941	2.7481	3.4692
H9	2.0995	2.7771	4.1121	1.0996	1.7784	4.8813	2.7136	3.4467		1.7869	3.9790	2.8494	3.7626	4.3427	2.2511	3.1004	4.5956	4.2367
H10	2.0995	2.7771	4.1121	1.0996	1.7784	4.8813	3.4467	2.7136	1.7869		2.8494	3.9790	4.3427	3.7626	3.1004	2.2511	4.2367	4.5956
H11	2.6700	2.1732	2.7708	3.2525	4.0079	3.1433	3.4796	1.0943	3.9790	2.8494		4.3167	3.8093	1.7755	3.7604	1.7777	2.5530	3.7650
H12	2.6700	2.1732	2.7708	3.2525	4.0079	3.1433	1.0943	3.4796	2.8494	3.9790	4.3167		1.7755	3.8093	1.7777	3.7604	3.7650	2.5530
H13	3.3984	2.1697	2.7384	4.0254	5.0106	2.5417	1.0946	2.8015	3.7626	4.3427	3.8093	1.7755		2.6312	1.7643	3.1314	3.7517	3.0672
H14	3.3984	2.1697	2.7384	4.0254	5.0106	2.5417	2.8015	1.0946	4.3427	3.7626	1.7755	3.8093	2.6312		3.1314	1.7643	3.0672	3.7517
H15	2.8157	2.1934	3.4810	2.8058	3.8125	3.7674	1.0941	2.7615	2.2511	3.1004	3.7604	1.7777	1.7643	3.1314		2.5437	4.3282	3.7711
H16	2.8157	2.1934	3.4810	2.8058	3.8125	3.7674	2.7615	1.0941	3.1004	2.2511	1.7777	3.7604	3.1314	1.7643	2.5437		3.7711	4.3282
H17	2.5761	2.1677	1.0940	3.9278	4.4295	1.7782	3.4692	2.7481	4.5956	4.2367	2.5530	3.7650	3.7517	3.0672	4.3282	3.7711		1.7739
H18	2.5761	2.1677	1.0940	3.9278	4.4295	1.7782	2.7481	3.4692	4.2367	4.5956	3.7650	2.5530	3.0672	3.7517	3.7711	4.3282	1.7739

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	103.613	O1	C2	C7	111.214
O1	C2	C8	111.214	O1	C4	H5	106.310
O1	C4	H9	112.500	O1	C4	H10	112.500
C2	O1	C4	118.173	C2	C3	H6	110.835
C2	C3	H17	110.194	C2	C3	H18	110.194
C2	C7	H12	110.301	C2	C7	H13	110.089
C2	C7	H15	112.062	C2	C8	H11	110.301
C2	C8	H14	110.089	C2	C8	H16	112.062
C3	C2	C7	109.934	C3	C2	C8	109.934
H5	C4	H9	108.339	H5	C4	H10	108.339
H6	C3	H17	108.658	H6	C3	H18	108.658
C7	C2	C8	110.714	H9	C4	H10	108.678
H11	C8	H14	108.370	H11	C8	H16	108.578
H12	C7	H13	108.370	H12	C7	H15	108.578
H13	C7	H15	107.322	H14	C8	H16	107.322
H17	C3	H18	108.236

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	O	-0.603
2	C	0.127
3	C	-0.261
4	C	-0.046
5	H	0.103
6	H	0.125
7	C	-0.335
8	C	-0.335
9	H	0.105
10	H	0.105
11	H	0.127
12	H	0.127
13	H	0.133
14	H	0.133
15	H	0.129
16	H	0.129
17	H	0.118
18	H	0.118

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

	x	y	z	Total
	1.081	0.566	0.000	1.220
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.932	-1.804	0.000
y	-1.804	-38.896	0.000
z	0.000	0.000	-40.370

Traceless
	x	y	z
x	-1.299	-1.804	0.000
y	-1.804	1.755	0.000
z	0.000	0.000	-0.456

Polar
3z²-r²	-0.913
x²-y²	-2.036
xy	-1.804
xz	0.000
yz	0.000

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

	x	y	z
x	10.380	-0.564	0.000
y	-0.564	11.158	0.000
z	0.000	0.000	10.296

<r²> (average value of r²) Å²

<r²>	181.244
(<r²>)^1/2	13.463

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

using model chemistry: B97D3/6-311+G(3df,2p)

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: B97D3/6-311+G(3df,2p)

States and conformations

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