CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-272.931851
Energy at 298.15K	-272.945159
Nuclear repulsion energy	271.359374

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3128	3012	66.46
2	A	3124	3007	33.14
3	A	3119	3003	9.98
4	A	3116	2999	60.70
5	A	3050	2936	4.66
6	A	3042	2929	29.79
7	A	2997	2886	56.13
8	A	1537	1479	15.64
9	A	1527	1470	7.51
10	A	1512	1456	3.17
11	A	1499	1443	0.99
12	A	1483	1428	0.46
13	A	1425	1372	14.60
14	A	1401	1349	22.84
15	A	1294	1246	12.99
16	A	1238	1192	101.75
17	A	1213	1168	4.06
18	A	1137	1094	99.87
19	A	1045	1006	2.50
20	A	926	891	0.18
21	A	870	838	18.40
22	A	737	709	4.98
23	A	506	487	1.63
24	A	410	395	0.71
25	A	361	347	0.63
26	A	289	278	0.51
27	A	257	248	0.40
28	A	3126	3010	40.09
29	A	3119	3002	4.71
30	A	3111	2995	0.02
31	A	3051	2938	89.20
32	A	3038	2925	3.41
33	A	1520	1464	0.74
34	A	1503	1447	8.23
35	A	1496	1440	0.03
36	A	1479	1424	0.00
37	A	1398	1346	24.32
38	A	1262	1215	20.92
39	A	1183	1139	1.22
40	A	1035	996	2.09
41	A	953	917	0.03
42	A	916	882	0.00
43	A	456	439	6.17
44	A	336	324	1.36
45	A	285	274	1.56
46	A	232	224	1.05
47	A	185	178	1.09
48	A	55	53	3.39

Unscaled Zero Point Vibrational Energy (zpe) 35990.2 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 34647.8 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 B3PW91/6-311G*

A	B	C
0.14643	0.09137	0.09122

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.781	-0.807	0.000
C2	0.000	0.397	0.000
C3	-1.054	1.500	0.000
C4	-0.090	-2.031	0.000
H5	-0.853	-2.811	0.000
H6	-0.591	2.490	0.000
C7	0.863	0.494	1.260
C8	0.863	0.494	-1.260
H9	0.536	-2.165	0.892
H10	0.536	-2.165	-0.892
H11	0.249	0.352	-2.153
H12	0.249	0.352	2.153
H13	1.338	1.477	1.326
H14	1.338	1.477	-1.326
H15	1.663	-0.252	1.271
H16	1.663	-0.252	-1.271
H17	-1.691	1.412	-0.884
H18	-1.691	1.412	0.884

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4350	2.3226	1.4055	2.0052	3.3026	2.4460	2.4460	2.0916	2.0916	2.6530	2.6530	3.3858	3.3858	2.8097	2.8097	2.5559	2.5559
C2	1.4350		1.5250	2.4299	3.3195	2.1750	1.5304	1.5304	2.7657	2.7657	2.1677	2.1677	2.1713	2.1713	2.1915	2.1915	2.1609	2.1609
C3	2.3226	1.5250		3.6598	4.3150	1.0933	2.5048	2.5048	4.0932	4.0932	2.7655	2.7655	2.7349	2.7349	3.4734	3.4734	1.0929	1.0929
C4	1.4055	2.4299	3.6598		1.0913	4.5490	2.9787	2.9787	1.0980	1.0980	3.2295	3.2295	4.0130	4.0130	2.8023	2.8023	3.8984	3.8984
H5	2.0052	3.3195	4.3150	1.0913		5.3075	3.9316	3.9316	1.7729	1.7729	3.9818	3.9818	4.9947	4.9947	3.8071	3.8071	4.3947	4.3947
H6	3.3026	2.1750	1.0933	4.5490	5.3075		2.7728	2.7728	4.8725	4.8725	3.1483	3.1483	2.5510	2.5510	3.7707	3.7707	1.7756	1.7756
C7	2.4460	1.5304	2.5048	2.9787	3.9316	2.7728		2.5195	2.7046	3.4364	3.4706	1.0936	1.0936	2.8065	1.0935	2.7573	3.4586	2.7402
C8	2.4460	1.5304	2.5048	2.9787	3.9316	2.7728	2.5195		3.4364	2.7046	1.0936	3.4706	2.8065	1.0936	2.7573	1.0935	2.7402	3.4586
H9	2.0916	2.7657	4.0932	1.0980	1.7729	4.8725	2.7046	3.4364		1.7837	3.9612	2.8304	3.7548	4.3391	2.2524	3.0998	4.5727	4.2139
H10	2.0916	2.7657	4.0932	1.0980	1.7729	4.8725	3.4364	2.7046	1.7837		2.8304	3.9612	4.3391	3.7548	3.0998	2.2524	4.2139	4.5727
H11	2.6530	2.1677	2.7655	3.2295	3.9818	3.1483	3.4706	1.0936	3.9612	2.8304		4.3059	3.8150	1.7711	3.7539	1.7725	2.5487	3.7558
H12	2.6530	2.1677	2.7655	3.2295	3.9818	3.1483	1.0936	3.4706	2.8304	3.9612	4.3059		1.7711	3.8150	1.7725	3.7539	3.7558	2.5487
H13	3.3858	2.1713	2.7349	4.0130	4.9947	2.5510	1.0936	2.8065	3.7548	4.3391	3.8150	1.7711		2.6515	1.7603	3.1370	3.7498	3.0619
H14	3.3858	2.1713	2.7349	4.0130	4.9947	2.5510	2.8065	1.0936	4.3391	3.7548	1.7711	3.8150	2.6515		3.1370	1.7603	3.0619	3.7498
H15	2.8097	2.1915	3.4734	2.8023	3.8071	3.7707	1.0935	2.7573	2.2524	3.0998	3.7539	1.7725	1.7603	3.1370		2.5429	4.3198	3.7638
H16	2.8097	2.1915	3.4734	2.8023	3.8071	3.7707	2.7573	1.0935	3.0998	2.2524	1.7725	3.7539	3.1370	1.7603	2.5429		3.7638	4.3198
H17	2.5559	2.1609	1.0929	3.8984	4.3947	1.7756	3.4586	2.7402	4.5727	4.2139	2.5487	3.7558	3.7498	3.0619	4.3198	3.7638		1.7674
H18	2.5559	2.1609	1.0929	3.8984	4.3947	1.7756	2.7402	3.4586	4.2139	4.5727	3.7558	2.5487	3.0619	3.7498	3.7638	4.3198	1.7674

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	103.334	O1	C2	C7	111.106
O1	C2	C8	111.106	O1	C4	H5	106.174
O1	C4	H9	112.753	O1	C4	H10	112.753
C2	O1	C4	117.613	C2	C3	H6	111.268
C2	C3	H17	110.174	C2	C3	H18	110.174
C2	C7	H12	110.298	C2	C7	H13	110.581
C2	C7	H15	112.208	C2	C8	H11	110.298
C2	C8	H14	110.581	C2	C8	H16	112.208
C3	C2	C7	110.127	C3	C2	C8	110.127
H5	C4	H9	108.160	H5	C4	H10	108.160
H6	C3	H17	108.613	H6	C3	H18	108.613
C7	C2	C8	110.808	H9	C4	H10	108.630
H11	C8	H14	108.142	H11	C8	H16	108.278
H12	C7	H13	108.142	H12	C7	H15	108.278
H13	C7	H15	107.187	H14	C8	H16	107.187
H17	C3	H18	107.913

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.344
2	C	0.084
3	C	-0.627
4	C	-0.454
5	H	0.223
6	H	0.212
7	C	-0.651
8	C	-0.651
9	H	0.201
10	H	0.201
11	H	0.232
12	H	0.232
13	H	0.223
14	H	0.223
15	H	0.220
16	H	0.220
17	H	0.228
18	H	0.228

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

	x	y	z	Total
	1.225	0.018	0.000	1.225
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.358	-0.672	0.000
y	-0.672	-37.163	0.000
z	0.000	0.000	-40.025

Traceless
	x	y	z
x	-2.764	-0.672	0.000
y	-0.672	3.528	0.000
z	0.000	0.000	-0.765

Polar
3z²-r²	-1.529
x²-y²	-4.195
xy	-0.672
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	179.568
(<r²>)^1/2	13.400

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

using model chemistry: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

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