CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-272.938955
Energy at 298.15K	-272.952182
Nuclear repulsion energy	271.398392

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3024	53.49
2	A	3149	3018	22.73
3	A	3147	3016	7.29
4	A	3144	3013	51.71
5	A	3067	2939	5.03
6	A	3060	2933	27.02
7	A	3017	2891	56.97
8	A	1506	1443	8.49
9	A	1492	1430	4.84
10	A	1479	1417	6.14
11	A	1470	1408	0.80
12	A	1447	1386	0.33
13	A	1407	1348	15.31
14	A	1387	1329	23.57
15	A	1291	1237	11.65
16	A	1230	1178	105.31
17	A	1195	1145	2.25
18	A	1145	1097	87.11
19	A	1037	994	1.55
20	A	928	890	0.21
21	A	877	841	16.88
22	A	744	713	5.29
23	A	511	490	1.48
24	A	415	398	0.86
25	A	367	352	0.71
26	A	288	276	0.65
27	A	256	245	0.21
28	A	3155	3023	33.70
29	A	3148	3017	4.30
30	A	3140	3009	0.00
31	A	3080	2952	59.93
32	A	3057	2930	12.17
33	A	1488	1426	0.20
34	A	1472	1411	6.39
35	A	1465	1404	0.27
36	A	1450	1390	0.03
37	A	1380	1323	24.12
38	A	1261	1208	15.75
39	A	1161	1113	1.50
40	A	1030	987	1.56
41	A	945	906	0.05
42	A	917	879	0.03
43	A	462	443	5.23
44	A	344	330	1.36
45	A	277	266	1.16
46	A	224	214	1.69
47	A	165	158	1.24
48	A	12	12	2.53

Unscaled Zero Point Vibrational Energy (zpe) 35920.1 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 34422.3 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.14679	0.09149	0.09133

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.449	-1.031	0.000
C2	-0.142	0.372	0.000
C3	-1.514	1.036	0.000
C4	0.633	-1.929	0.000
H5	0.199	-2.934	0.000
H6	-1.417	2.128	0.000
C7	0.633	0.762	1.258
C8	0.633	0.762	-1.258
H9	1.267	-1.829	0.895
H10	1.267	-1.829	-0.895
H11	0.103	0.421	-2.155
H12	0.103	0.421	2.155
H13	0.737	1.853	1.313
H14	0.737	1.853	-1.313
H15	1.644	0.337	1.266
H16	1.644	0.337	-1.266
H17	-2.081	0.734	-0.888
H18	-2.081	0.734	0.888

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4358	2.3253	1.4060	2.0101	3.3043	2.4434	2.4434	2.0929	2.0929	2.6567	2.6567	3.3833	3.3833	2.8031	2.8031	2.5628	2.5628
C2	1.4358		1.5238	2.4276	3.3232	2.1702	1.5288	1.5288	2.7618	2.7618	2.1696	2.1696	2.1658	2.1658	2.1901	2.1901	2.1629	2.1629
C3	2.3253	1.5238		3.6605	4.3236	1.0966	2.5036	2.5036	4.0912	4.0912	2.7635	2.7635	2.7307	2.7307	3.4734	3.4734	1.0962	1.0962
C4	1.4060	2.4276	3.6605		1.0952	4.5455	2.9705	2.9705	1.1011	1.1011	3.2322	3.2322	4.0042	4.0042	2.7857	2.7857	3.9047	3.9047
H5	2.0101	3.3232	4.3236	1.0952		5.3138	3.9286	3.9286	1.7787	1.7787	3.9887	3.9887	4.9926	4.9926	3.7940	3.7940	4.4091	4.4091
H6	3.3043	2.1702	1.0966	4.5455	5.3138		2.7661	2.7661	4.8640	4.8640	3.1415	3.1415	2.5373	2.5373	3.7656	3.7656	1.7816	1.7816
C7	2.4434	1.5288	2.5036	2.9705	3.9286	2.7661		2.5161	2.6917	3.4278	3.4710	1.0966	1.0968	2.7944	1.0965	2.7522	3.4604	2.7397
C8	2.4434	1.5288	2.5036	2.9705	3.9286	2.7661	2.5161		3.4278	2.6917	1.0966	3.4710	2.7944	1.0968	2.7522	1.0965	2.7397	3.4604
H9	2.0929	2.7618	4.0912	1.1011	1.7787	4.8640	2.6917	3.4278		1.7904	3.9648	2.8288	3.7426	4.3252	2.2297	3.0832	4.5775	4.2159
H10	2.0929	2.7618	4.0912	1.1011	1.7787	4.8640	3.4278	2.6917	1.7904		2.8288	3.9648	4.3252	3.7426	3.0832	2.2297	4.2159	4.5775
H11	2.6567	2.1696	2.7635	3.2322	3.9887	3.1415	3.4710	1.0966	3.9648	2.8288		4.3103	3.8050	1.7781	3.7535	1.7811	2.5443	3.7589
H12	2.6567	2.1696	2.7635	3.2322	3.9887	3.1415	1.0966	3.4710	2.8288	3.9648	4.3103		1.7781	3.8050	1.7811	3.7535	3.7589	2.5443
H13	3.3833	2.1658	2.7307	4.0042	4.9926	2.5373	1.0968	2.7944	3.7426	4.3252	3.8050	1.7781		2.6254	1.7667	3.1258	3.7466	3.0617
H14	3.3833	2.1658	2.7307	4.0042	4.9926	2.5373	2.7944	1.0968	4.3252	3.7426	1.7781	3.8050	2.6254		3.1258	1.7667	3.0617	3.7466
H15	2.8031	2.1901	3.4734	2.7857	3.7940	3.7656	1.0965	2.7522	2.2297	3.0832	3.7535	1.7811	1.7667	3.1258		2.5326	4.3216	3.7654
H16	2.8031	2.1901	3.4734	2.7857	3.7940	3.7656	2.7522	1.0965	3.0832	2.2297	1.7811	3.7535	3.1258	1.7667	2.5326		3.7654	4.3216
H17	2.5628	2.1629	1.0962	3.9047	4.4091	1.7816	3.4604	2.7397	4.5775	4.2159	2.5443	3.7589	3.7466	3.0617	4.3216	3.7654		1.7761
H18	2.5628	2.1629	1.0962	3.9047	4.4091	1.7816	2.7397	3.4604	4.2159	4.5775	3.7589	2.5443	3.0617	3.7466	3.7654	4.3216	1.7761

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	103.523	O1	C2	C7	110.973
O1	C2	C8	110.973	O1	C4	H5	106.290
O1	C4	H9	112.621	O1	C4	H10	112.621
C2	O1	C4	117.346	C2	C3	H6	110.769
C2	C3	H17	110.219	C2	C3	H18	110.219
C2	C7	H12	110.382	C2	C7	H13	110.064
C2	C7	H15	112.026	C2	C8	H11	110.382
C2	C8	H14	110.064	C2	C8	H16	112.026
C3	C2	C7	110.201	C3	C2	C8	110.201
H5	C4	H9	108.159	H5	C4	H10	108.159
H6	C3	H17	108.679	H6	C3	H18	108.679
C7	C2	C8	110.756	H9	C4	H10	108.785
H11	C8	H14	108.321	H11	C8	H16	108.607
H12	C7	H13	108.321	H12	C7	H15	108.607
H13	C7	H15	107.319	H14	C8	H16	107.319
H17	C3	H18	108.213

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.611
2	C	-1.994
3	C	0.782
4	C	0.877
5	H	-0.293
6	H	-0.039
7	C	1.235
8	C	1.235
9	H	-0.148
10	H	-0.148
11	H	-0.076
12	H	-0.076
13	H	-0.109
14	H	-0.109
15	H	-0.165
16	H	-0.165
17	H	-0.098
18	H	-0.098

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

	x	y	z	Total
	1.102	0.572	0.000	1.242
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.598	-1.819	0.000
y	-1.819	-38.579	0.000
z	0.000	0.000	-40.040

Traceless
	x	y	z
x	-1.288	-1.819	0.000
y	-1.819	1.740	0.000
z	0.000	0.000	-0.452

Polar
3z²-r²	-0.904
x²-y²	-2.019
xy	-1.819
xz	0.000
yz	0.000

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

	x	y	z
x	10.059	-0.529	0.000
y	-0.529	10.794	0.000
z	0.000	0.000	9.970

<r²> (average value of r²) Å²

<r²>	179.486
(<r²>)^1/2	13.397

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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: mPW1PW91/aug-cc-pVDZ

States and conformations

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