CCCBDB calculation results Page

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

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-271.279677
Energy at 298.15K	-271.293397
HF Energy	-271.279677
Nuclear repulsion energy	272.610306

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 HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3238	2929	50.50
2	A'	3235	2926	81.94
3	A'	3230	2922	85.11
4	A'	3221	2914	8.57
5	A'	3173	2871	5.14
6	A'	3162	2861	38.60
7	A'	3147	2847	42.93
8	A'	1642	1486	7.72
9	A'	1634	1478	5.43
10	A'	1620	1465	2.58
11	A'	1608	1455	1.91
12	A'	1602	1449	0.60
13	A'	1551	1403	11.82
14	A'	1528	1383	14.03
15	A'	1396	1263	17.49
16	A'	1363	1233	145.70
17	A'	1310	1185	2.17
18	A'	1243	1124	120.94
19	A'	1132	1024	4.31
20	A'	993	898	0.09
21	A'	951	860	22.85
22	A'	773	699	4.45
23	A'	542	491	1.57
24	A'	442	400	0.73
25	A'	388	351	0.80
26	A'	306	277	0.64
27	A'	277	250	0.29
28	A"	3236	2927	54.11
29	A"	3226	2918	0.58
30	A"	3221	2913	7.37
31	A"	3193	2888	73.80
32	A"	3161	2859	16.15
33	A"	1631	1475	1.52
34	A"	1615	1461	4.38
35	A"	1604	1451	0.08
36	A"	1591	1439	0.05
37	A"	1525	1379	15.39
38	A"	1359	1230	19.95
39	A"	1283	1161	3.57
40	A"	1128	1020	3.31
41	A"	1035	937	0.03
42	A"	982	888	0.28
43	A"	495	447	6.52
44	A"	366	331	1.39
45	A"	306	277	1.15
46	A"	249	225	1.63
47	A"	183	166	1.75
48	A"	45	41	2.97

Unscaled Zero Point Vibrational Energy (zpe) 38069.1 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 34437.3 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 HF/daug-cc-pVTZ

A	B	C
0.14775	0.09161	0.09157

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.418	-1.021	0.000
C2	-0.141	0.366	0.000
C3	-1.520	1.018	0.000
C4	0.628	-1.939	0.000
H5	0.180	-2.922	0.000
H6	-1.437	2.098	0.000
C7	0.628	0.775	1.258
C8	0.628	0.775	-1.258
H9	1.255	-1.853	0.882
H10	1.255	-1.853	-0.882
H11	0.110	0.429	-2.145
H12	0.110	0.429	2.145
H13	0.709	1.854	1.310
H14	0.709	1.854	-1.310
H15	1.633	0.372	1.270
H16	1.633	0.372	-1.270
H17	-2.077	0.713	-0.877
H18	-2.077	0.713	0.877

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4149	2.3177	1.3910	1.9927	3.2818	2.4294	2.4294	2.0655	2.0655	2.6424	2.6424	3.3546	3.3546	2.7861	2.7861	2.5555	2.5555
C2	1.4149		1.5248	2.4296	3.3041	2.1633	1.5299	1.5299	2.7655	2.7655	2.1603	2.1603	2.1569	2.1569	2.1817	2.1817	2.1535	2.1535
C3	2.3177	1.5248		3.6540	4.2910	1.0835	2.5007	2.5007	4.0882	4.0882	2.7572	2.7572	2.7172	2.7172	3.4595	3.4595	1.0826	1.0826
C4	1.3910	2.4296	3.6540		1.0808	4.5343	2.9907	2.9907	1.0852	1.0852	3.2362	3.2362	4.0131	4.0131	2.8221	2.8221	3.8882	3.8882
H5	1.9927	3.3041	4.2910	1.0808		5.2745	3.9307	3.9307	1.7540	1.7540	3.9794	3.9794	4.9806	4.9806	3.8183	3.8183	4.3682	4.3682
H6	3.2818	2.1633	1.0835	4.5343	5.2745		2.7565	2.7565	4.8613	4.8613	3.1273	3.1273	2.5265	2.5265	3.7438	3.7438	1.7595	1.7595
C7	2.4294	1.5299	2.5007	2.9907	3.9307	2.7565		2.5162	2.7271	3.4457	3.4593	1.0833	1.0834	2.7869	1.0828	2.7499	3.4464	2.7324
C8	2.4294	1.5299	2.5007	2.9907	3.9307	2.7565	2.5162		3.4457	2.7271	1.0833	3.4593	2.7869	1.0834	2.7499	1.0828	2.7324	3.4464
H9	2.0655	2.7655	4.0882	1.0852	1.7540	4.8613	2.7271	3.4457		1.7630	3.9590	2.8481	3.7707	4.3402	2.2902	3.1180	4.5582	4.2054
H10	2.0655	2.7655	4.0882	1.0852	1.7540	4.8613	3.4457	2.7271	1.7630		2.8481	3.9590	4.3402	3.7707	3.1180	2.2902	4.2054	4.5582
H11	2.6424	2.1603	2.7572	3.2362	3.9794	3.1273	3.4593	1.0833	3.9590	2.8481		4.2894	3.7848	1.7566	3.7391	1.7575	2.5441	3.7408
H12	2.6424	2.1603	2.7572	3.2362	3.9794	3.1273	1.0833	3.4593	2.8481	3.9590	4.2894		1.7566	3.7848	1.7575	3.7391	3.7408	2.5441
H13	3.3546	2.1569	2.7172	4.0131	4.9806	2.5265	1.0834	2.7869	3.7707	4.3402	3.7848	1.7566		2.6202	1.7461	3.1149	3.7211	3.0418
H14	3.3546	2.1569	2.7172	4.0131	4.9806	2.5265	2.7869	1.0834	4.3402	3.7707	1.7566	3.7848	2.6202		3.1149	1.7461	3.0418	3.7211
H15	2.7861	2.1817	3.4595	2.8221	3.8183	3.7438	1.0828	2.7499	2.2902	3.1180	3.7391	1.7575	1.7461	3.1149		2.5393	4.2999	3.7465
H16	2.7861	2.1817	3.4595	2.8221	3.8183	3.7438	2.7499	1.0828	3.1180	2.2902	1.7575	3.7391	3.1149	1.7461	2.5393		3.7465	4.2999
H17	2.5555	2.1535	1.0826	3.8882	4.3682	1.7595	3.4464	2.7324	4.5582	4.2054	2.5441	3.7408	3.7211	3.0418	4.2999	3.7465		1.7534
H18	2.5555	2.1535	1.0826	3.8882	4.3682	1.7595	2.7324	3.4464	4.2054	4.5582	3.7408	2.5441	3.0418	3.7211	3.7465	4.2999	1.7534

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	104.010	O1	C2	C7	111.111
O1	C2	C8	111.111	O1	C4	H5	106.774
O1	C4	H9	112.464	O1	C4	H10	112.464
C2	O1	C4	119.963	C2	C3	H6	110.932
C2	C3	H17	110.206	C2	C3	H18	110.206
C2	C7	H12	110.343	C2	C7	H13	110.072
C2	C7	H15	112.098	C2	C8	H11	110.343
C2	C8	H14	110.072	C2	C8	H16	112.098
C3	C2	C7	109.891	C3	C2	C8	109.891
H5	C4	H9	108.153	H5	C4	H10	108.153
H6	C3	H17	108.637	H6	C3	H18	108.637
C7	C2	C8	110.634	H9	C4	H10	108.649
H11	C8	H14	108.328	H11	C8	H16	108.453
H12	C7	H13	108.328	H12	C7	H15	108.453
H13	C7	H15	107.426	H14	C8	H16	107.426
H17	C3	H18	108.152

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.719
2	C	2.708
3	C	-1.638
4	C	-1.740
5	H	0.429
6	H	0.312
7	C	-1.643
8	C	-1.643
9	H	0.595
10	H	0.595
11	H	0.413
12	H	0.413
13	H	0.297
14	H	0.297
15	H	0.345
16	H	0.345
17	H	0.317
18	H	0.317

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

	x	y	z	Total
	1.184	0.515	0.000	1.291
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.637	-1.908	0.000
y	-1.908	-38.643	0.000
z	0.000	0.000	-40.053

Traceless
	x	y	z
x	-1.290	-1.908	0.000
y	-1.908	1.702	0.000
z	0.000	0.000	-0.412

Polar
3z²-r²	-0.825
x²-y²	-1.994
xy	-1.908
xz	0.000
yz	0.000

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

	x	y	z
x	9.254	-0.434	0.000
y	-0.434	9.891	0.000
z	0.000	0.000	9.183

<r²> (average value of r²) Å²

<r²>	178.950
(<r²>)^1/2	13.377

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

using model chemistry: HF/daug-cc-pVTZ

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: HF/daug-cc-pVTZ

States and conformations

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