CCCBDB calculation results Page

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

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-272.938521
Energy at 298.15K	-272.951648
Nuclear repulsion energy	267.087218

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 B3LYP/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3153	3031	41.77
2	A	3148	3026	75.65
3	A	3140	3018	26.99
4	A	3132	3011	62.98
5	A	3052	2934	10.33
6	A	3044	2926	36.44
7	A	3014	2897	60.39
8	A	1539	1480	22.44
9	A	1529	1470	10.95
10	A	1517	1459	3.40
11	A	1511	1452	5.35
12	A	1482	1425	0.29
13	A	1441	1385	15.13
14	A	1419	1364	27.24
15	A	1303	1252	16.44
16	A	1234	1186	91.57
17	A	1192	1146	7.22
18	A	1068	1027	42.32
19	A	1043	1003	38.98
20	A	936	900	0.55
21	A	831	799	9.23
22	A	702	674	8.24
23	A	498	479	1.69
24	A	405	389	1.83
25	A	354	340	1.35
26	A	273	263	1.43
27	A	238	229	0.22
28	A	3152	3030	49.37
29	A	3138	3016	9.17
30	A	3126	3005	0.80
31	A	3089	2969	80.29
32	A	3040	2922	19.71
33	A	1526	1467	0.33
34	A	1511	1452	8.51
35	A	1508	1450	2.77
36	A	1492	1435	0.00
37	A	1416	1361	30.66
38	A	1278	1228	36.19
39	A	1148	1104	0.13
40	A	1043	1002	1.62
41	A	971	934	0.08
42	A	925	889	0.12
43	A	446	429	5.80
44	A	331	318	3.38
45	A	262	252	1.85
46	A	212	203	2.20
47	A	162	155	0.22
48	A	79	76	6.61

Unscaled Zero Point Vibrational Energy (zpe) 36024.6 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 34630.4 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 B3LYP/SDD

A	B	C
0.14286	0.08786	0.08758

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

Geometric Data calculated at B3LYP/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.779	-0.839	0.000
C2	0.000	0.425	0.000
C3	-1.100	1.501	0.000
C4	-0.044	-2.093	0.000
H5	-0.807	-2.878	0.000
H6	-0.663	2.507	0.000
C7	0.865	0.529	1.276
C8	0.865	0.529	-1.276
H9	0.584	-2.209	0.896
H10	0.584	-2.209	-0.896
H11	0.243	0.380	-2.167
H12	0.243	0.380	2.167
H13	1.328	1.522	1.340
H14	1.328	1.522	-1.340
H15	1.672	-0.214	1.286
H16	1.672	-0.214	-1.286
H17	-1.734	1.390	-0.887
H18	-1.734	1.390	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		1.4847	2.3614	1.4536	2.0389	3.3480	2.4907	2.4907	2.1305	2.1305	2.6881	2.6881	3.4366	3.4366	2.8382	2.8382	2.5817	2.5817
C2	1.4847		1.5388	2.5182	3.3996	2.1852	1.5452	1.5452	2.8430	2.8430	2.1811	2.1811	2.1825	2.1825	2.2046	2.2046	2.1738	2.1738
C3	2.3614	1.5388		3.7456	4.3880	1.0974	2.5368	2.5368	4.1717	4.1717	2.7854	2.7854	2.7735	2.7735	3.5047	3.5047	1.0959	1.0959
C4	1.4536	2.5182	3.7456		1.0942	4.6415	3.0545	3.0545	1.1005	1.1005	3.3002	3.3002	4.0924	4.0924	2.8515	2.8515	3.9713	3.9713
H5	2.0389	3.3996	4.3880	1.0942		5.3866	4.0036	4.0036	1.7844	1.7844	4.0506	4.0506	5.0706	5.0706	3.8594	3.8594	4.4560	4.4560
H6	3.3480	2.1852	1.0974	4.6415	5.3866		2.8065	2.8065	4.9600	4.9600	3.1692	3.1692	2.5940	2.5940	3.8097	3.8097	1.7842	1.7842
C7	2.4907	1.5452	2.5368	3.0545	4.0036	2.8065		2.5521	2.7788	3.5064	3.5019	1.0968	1.0975	2.8363	1.0973	2.7875	3.4895	2.7658
C8	2.4907	1.5452	2.5368	3.0545	4.0036	2.8065	2.5521		3.5064	2.7788	1.0968	3.5019	2.8363	1.0975	2.7875	1.0973	2.7658	3.4895
H9	2.1305	2.8430	4.1717	1.1005	1.7844	4.9600	2.7788	3.5064		1.7921	4.0249	2.9039	3.8307	4.4133	2.3059	3.1509	4.6374	4.2809
H10	2.1305	2.8430	4.1717	1.1005	1.7844	4.9600	3.5064	2.7788	1.7921		2.9039	4.0249	4.4133	3.8307	3.1509	2.3059	4.2809	4.6374
H11	2.6881	2.1811	2.7854	3.3002	4.0506	3.1692	3.5019	1.0968	4.0249	2.9039		4.3340	3.8447	1.7793	3.7843	1.7804	2.5632	3.7760
H12	2.6881	2.1811	2.7854	3.3002	4.0506	3.1692	1.0968	3.5019	2.9039	4.0249	4.3340		1.7793	3.8447	1.7804	3.7843	3.7760	2.5632
H13	3.4366	2.1825	2.7735	4.0924	5.0706	2.5940	1.0975	2.8363	3.8307	4.4133	3.8447	1.7793		2.6801	1.7711	3.1674	3.7887	3.0984
H14	3.4366	2.1825	2.7735	4.0924	5.0706	2.5940	2.8363	1.0975	4.4133	3.8307	1.7793	3.8447	2.6801		3.1674	1.7711	3.0984	3.7887
H15	2.8382	2.2046	3.5047	2.8515	3.8594	3.8097	1.0973	2.7875	2.3059	3.1509	3.7843	1.7804	1.7711	3.1674		2.5728	4.3476	3.7865
H16	2.8382	2.2046	3.5047	2.8515	3.8594	3.8097	2.7875	1.0973	3.1509	2.3059	1.7804	3.7843	3.1674	1.7711	2.5728		3.7865	4.3476
H17	2.5817	2.1738	1.0959	3.9713	4.4560	1.7842	3.4895	2.7658	4.6374	4.2809	2.5632	3.7760	3.7887	3.0984	4.3476	3.7865		1.7739
H18	2.5817	2.1738	1.0959	3.9713	4.4560	1.7842	2.7658	3.4895	4.2809	4.6374	3.7760	2.5632	3.0984	3.7887	3.7865	4.3476	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	102.697	O1	C2	C7	110.563
O1	C2	C8	110.563	O1	C4	H5	105.437
O1	C4	H9	112.321	O1	C4	H10	112.321
C2	O1	C4	117.969	C2	C3	H6	110.867
C2	C3	H17	110.052	C2	C3	H18	110.052
C2	C7	H12	110.131	C2	C7	H13	110.194
C2	C7	H15	111.967	C2	C8	H11	110.131
C2	C8	H14	110.194	C2	C8	H16	111.967
C3	C2	C7	110.687	C3	C2	C8	110.687
H5	C4	H9	108.792	H5	C4	H10	108.792
H6	C3	H17	108.873	H6	C3	H18	108.873
C7	C2	C8	111.337	H9	C4	H10	109.023
H11	C8	H14	108.361	H11	C8	H16	108.484
H12	C7	H13	108.361	H12	C7	H15	108.484
H13	C7	H15	107.596	H14	C8	H16	107.596
H17	C3	H18	108.061

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	O	-0.344
2	C	0.413
3	C	-0.658
4	C	-0.461
5	H	0.217
6	H	0.175
7	C	-0.675
8	C	-0.675
9	H	0.189
10	H	0.189
11	H	0.215
12	H	0.215
13	H	0.194
14	H	0.194
15	H	0.195
16	H	0.195
17	H	0.212
18	H	0.212

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

	x	y	z	Total
	1.710	0.050	0.000	1.711
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.353	-1.306	0.000
y	-1.306	-35.866	0.000
z	0.000	0.000	-39.294

Traceless
	x	y	z
x	-3.773	-1.306	0.000
y	-1.306	4.458	0.000
z	0.000	0.000	-0.685

Polar
3z²-r²	-1.369
x²-y²	-5.487
xy	-1.306
xz	0.000
yz	0.000

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

	x	y	z
x	7.935	-0.008	0.000
y	-0.008	9.295	0.000
z	0.000	0.000	7.969

<r²> (average value of r²) Å²

<r²>	184.480
(<r²>)^1/2	13.582

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

using model chemistry: B3LYP/SDD

States and conformations

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

using model chemistry: B3LYP/SDD

States and conformations

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