CCCBDB calculation results Page

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

Energy calculated at B1B95/aug-cc-pVDZ

	hartrees
Energy at 0K	-272.851440
Energy at 298.15K	-272.864732
Nuclear repulsion energy

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3017	36.74
2	A	3149	3017	48.75
3	A	3145	3013	20.14
4	A	3143	3011	11.72
5	A	3142	3010	3.05
6	A	3139	3007	35.57
7	A	3135	3003	17.45
8	A	3071	2942	63.74
9	A	3061	2932	5.22
10	A	3055	2927	26.11
11	A	3053	2924	8.35
12	A	3009	2882	54.21
13	A	1498	1435	5.69
14	A	1487	1424	5.72
15	A	1481	1419	2.88
16	A	1470	1408	5.24
17	A	1464	1402	3.73
18	A	1459	1398	2.48
19	A	1455	1394	0.33
20	A	1443	1382	0.41
21	A	1436	1376	0.50
22	A	1394	1336	16.09
23	A	1380	1322	22.11
24	A	1371	1313	23.56
25	A	1284	1230	11.48
26	A	1253	1200	14.95
27	A	1221	1170	96.28
28	A	1186	1136	4.37
29	A	1160	1111	5.04
30	A	1136	1088	84.85
31	A	1028	985	1.20
32	A	1024	981	1.99
33	A	942	902	0.22
34	A	923	884	0.26
35	A	910	872	0.05
36	A	870	834	17.75
37	A	741	710	5.84
38	A	505	484	1.55
39	A	451	432	5.90
40	A	407	390	0.32
41	A	372	357	1.14
42	A	342	328	0.48
43	A	309	296	1.65
44	A	278	266	1.31
45	A	249	238	0.18
46	A	232	222	1.19
47	A	165	158	1.00
48	A	48	46	2.44

Unscaled Zero Point Vibrational Energy (zpe) 35813.6 cm^-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 34305.8 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 B1B95/aug-cc-pVDZ

A	B	C
0.14727	0.09185	0.09169

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

Geometric Data calculated at B1B95/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.778	0.004	-0.813
C2	0.400	-0.001	0.010
C3	1.534	-0.161	-0.990
C4	-2.018	0.006	-0.150
H5	-2.784	0.094	-0.927
H6	2.504	-0.151	-0.481
C7	0.535	1.324	0.755
C8	0.382	-1.173	0.987
H9	-2.128	0.857	0.540
H10	-2.195	-0.926	0.407
H11	0.192	-2.111	0.454
H12	0.504	2.161	0.049
H13	1.490	1.360	1.293
H14	1.351	-1.253	1.493
H15	-0.262	1.460	1.495
H16	-0.384	-1.047	1.761
H17	1.430	-1.107	-1.532
H18	1.511	0.657	-1.719

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4368	2.3247	1.4065	2.0110	3.3027	2.4351	2.4433	2.0936	2.0890	2.6493	2.6535	3.3789	3.3807	2.7779	2.8080	2.5737	2.5463
C2	1.4368		1.5207	2.4230	3.3197	2.1662	1.5266	1.5260	2.7218	2.7837	2.1669	2.1647	2.1644	2.1617	2.1860	2.1851	2.1592	2.1571
C3	2.3247	1.5207		3.6541	4.3259	1.0958	2.5005	2.5020	4.0978	4.0556	2.7734	2.7448	2.7433	2.7187	3.4687	3.4686	1.0954	1.0954
C4	1.4065	2.4230	3.6541		1.0946	4.5371	3.0125	2.9053	1.1008	1.1006	3.1192	3.3231	4.0271	3.9537	2.8112	2.7256	3.8778	3.9161
H5	2.0110	3.3197	4.3259	1.0946		5.3125	3.9189	3.9101	1.7784	1.7799	3.9526	4.0040	4.9791	4.9763	3.7538	3.7795	4.4230	4.4028
H6	3.3027	2.1662	1.0958	4.5371	5.3125		2.7538	2.7753	4.8497	4.8452	3.1726	3.1029	2.5409	2.5378	3.7620	3.7641	1.7817	1.7810
C7	2.4351	1.5266	2.5005	3.0125	3.9189	2.7538		2.5124	2.7126	3.5555	3.4660	1.0956	1.0962	2.8025	1.0958	2.7345	3.4563	2.7420
C8	2.4433	1.5260	2.5020	2.9053	3.9101	2.7753	2.5124		3.2589	2.6530	1.0962	3.4653	2.7808	1.0958	2.7576	1.0960	2.7290	3.4554
H9	2.0936	2.7218	4.0978	1.1008	1.7784	4.8497	2.7126	3.2589		1.7896	3.7683	2.9783	3.7297	4.1792	2.1816	2.8562	4.5619	4.2875
H10	2.0890	2.7837	4.0556	1.1006	1.7799	4.8452	3.5555	2.6530	1.7896		2.6651	4.1166	4.4260	3.7227	3.2582	2.2644	4.1151	4.5563
H11	2.6493	2.1669	2.7734	3.1192	3.9526	3.1726	3.4660	1.0962	3.7683	2.6651		4.3029	3.7995	1.7773	3.7477	1.7811	2.5466	3.7578
H12	2.6535	2.1647	2.7448	3.3231	4.0040	3.1029	1.0956	3.4653	2.9783	4.1166	4.3029		1.7782	3.8027	1.7803	3.7429	3.7468	2.5300
H13	3.3789	2.1644	2.7433	4.0271	4.9791	2.5409	1.0962	2.7808	3.7297	4.4260	3.7995	1.7782		2.6243	1.7664	3.0855	3.7507	3.0923
H14	3.3807	2.1617	2.7187	3.9537	4.9763	2.5378	2.8025	1.0958	4.1792	3.7227	1.7773	3.8027	2.6243		3.1567	1.7673	3.0293	3.7398
H15	2.7779	2.1860	3.4687	2.8112	3.7538	3.7620	1.0958	2.7576	2.1816	3.2582	3.7477	1.7803	1.7664	3.1567		2.5239	4.3148	3.7571
H16	2.8080	2.1851	3.4686	2.7256	3.7795	3.7641	2.7345	1.0960	2.8562	2.2644	1.7811	3.7429	3.0855	1.7673	2.5239		3.7597	4.3124
H17	2.5737	2.1592	1.0954	3.8778	4.4230	1.7817	3.4563	2.7290	4.5619	4.1151	2.5466	3.7468	3.7507	3.0293	4.3148	3.7597		1.7757
H18	2.5463	2.1571	1.0954	3.9161	4.4028	1.7810	2.7420	3.4554	4.2875	4.5563	3.7578	2.5300	3.0923	3.7398	3.7571	4.3124	1.7757

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	103.598	O1	C2	C7	110.480
O1	C2	C8	111.074	O1	C4	H5	106.371
O1	C4	H9	112.667	O1	C4	H10	112.292
C2	O1	C4	116.893	C2	C3	H6	110.719
C2	C3	H17	110.194	C2	C3	H18	110.027
C2	C7	H12	110.201	C2	C7	H13	110.145
C2	C7	H15	111.890	C2	C8	H11	110.381
C2	C8	H14	109.990	C2	C8	H16	111.851
C3	C2	C7	110.284	C3	C2	C8	110.414
H5	C4	H9	108.207	H5	C4	H10	108.354
H6	C3	H17	108.806	H6	C3	H18	108.742
C7	C2	C8	110.781	H9	C4	H10	108.768
H11	C8	H14	108.349	H11	C8	H16	108.684
H12	C7	H13	108.448	H12	C7	H15	108.667
H13	C7	H15	107.385	H14	C8	H16	107.477
H17	C3	H18	108.296

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.537
2	C	-2.313
3	C	1.068
4	C	1.124
5	H	-0.385
6	H	-0.107
7	C	1.557
8	C	1.576
9	H	-0.219
10	H	-0.241
11	H	-0.127
12	H	-0.169
13	H	-0.144
14	H	-0.223
15	H	-0.279
16	H	-0.231
17	H	-0.176
18	H	-0.174

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

	x	y	z	Total
	0.111	-0.014	1.239	1.244
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.695	-0.047	-0.567
y	-0.047	-40.142	-0.037
z	-0.567	-0.037	-41.702

Traceless
	x	y	z
x	3.227	-0.047	-0.567
y	-0.047	-0.444	-0.037
z	-0.567	-0.037	-2.783

Polar
3z²-r²	-5.566
x²-y²	2.447
xy	-0.047
xz	-0.567
yz	-0.037

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

	x	y	z
x	11.180	0.016	-0.110
y	0.016	10.056	-0.007
z	-0.110	-0.007	9.876

<r²> (average value of r²) Å²

<r²>	178.940
(<r²>)^1/2	13.377

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

using model chemistry: B1B95/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: B1B95/aug-cc-pVDZ

States and conformations

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