CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G

	hartrees
Energy at 0K	-49.990308
Energy at 298.15K	-50.003880
Nuclear repulsion energy	154.426503

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3336	3007	73.72
2	A	3308	2982	158.04
3	A	3298	2973	64.54
4	A	3291	2966	90.18
5	A	3220	2903	10.64
6	A	3212	2895	117.85
7	A	3205	2889	21.14
8	A	1656	1493	17.73
9	A	1648	1485	6.39
10	A	1637	1475	2.73
11	A	1628	1467	3.68
12	A	1605	1447	0.72
13	A	1572	1417	11.50
14	A	1553	1400	16.06
15	A	1418	1278	17.05
16	A	1364	1230	137.04
17	A	1298	1170	4.30
18	A	1200	1082	104.72
19	A	1146	1033	16.32
20	A	1018	918	0.26
21	A	928	837	18.70
22	A	756	682	8.88
23	A	531	479	2.28
24	A	432	389	1.13
25	A	376	339	1.11
26	A	289	260	1.33
27	A	266	240	0.80
28	A	3314	2987	87.62
29	A	3296	2971	8.78
30	A	3291	2966	68.77
31	A	3278	2955	56.24
32	A	3205	2889	36.45
33	A	1648	1485	1.98
34	A	1634	1473	5.32
35	A	1625	1465	0.00
36	A	1611	1452	0.08
37	A	1550	1397	19.66
38	A	1392	1255	33.73
39	A	1257	1133	3.76
40	A	1146	1033	4.00
41	A	1062	957	0.11
42	A	1008	908	0.04
43	A	479	432	10.28
44	A	357	322	3.73
45	A	290	262	1.50
46	A	239	216	2.07
47	A	181	163	4.38
48	A	39	35	6.27

Unscaled Zero Point Vibrational Energy (zpe) 38544.3 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 34743.8 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 HF/CEP-31G

A	B	C
0.14383	0.08810	0.08795

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

Geometric Data calculated at HF/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.774	-0.815	0.000
C2	0.000	0.423	0.000
C3	-1.083	1.516	0.000
C4	-0.122	-2.093	0.000
H5	-0.917	-2.830	0.000
H6	-0.634	2.510	0.000
C7	0.869	0.520	1.274
C8	0.869	0.520	-1.274
H9	0.492	-2.235	0.889
H10	0.492	-2.235	-0.889
H11	0.253	0.375	-2.161
H12	0.253	0.375	2.161
H13	1.335	1.503	1.336
H14	1.335	1.503	-1.336
H15	1.666	-0.223	1.282
H16	1.666	-0.223	-1.282
H17	-1.714	1.414	-0.881
H18	-1.714	1.414	0.881

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4607	2.3518	1.4344	2.0202	3.3280	2.4708	2.4708	2.1002	2.1002	2.6722	2.6722	3.4072	3.4072	2.8194	2.8194	2.5745	2.5745
C2	1.4607		1.5386	2.5194	3.3806	2.1807	1.5452	1.5452	2.8465	2.8465	2.1759	2.1759	2.1756	2.1756	2.1994	2.1994	2.1665	2.1665
C3	2.3518	1.5386		3.7349	4.3497	1.0904	2.5351	2.5351	4.1649	4.1649	2.7848	2.7848	2.7630	2.7630	3.4966	3.4966	1.0880	1.0880
C4	1.4344	2.5194	3.7349		1.0840	4.6313	3.0712	3.0712	1.0900	1.0900	3.3018	3.3018	4.1038	4.1038	2.8877	2.8877	3.9507	3.9507
H5	2.0202	3.3806	4.3497	1.0840		5.3477	4.0045	4.0045	1.7690	1.7690	4.0390	4.0390	5.0632	5.0632	3.8876	3.8876	4.4075	4.4075
H6	3.3280	2.1807	1.0904	4.6313	5.3477		2.8006	2.8006	4.9575	4.9575	3.1641	3.1641	2.5841	2.5841	3.7952	3.7952	1.7726	1.7726
C7	2.4708	1.5452	2.5351	3.0712	4.0045	2.8006		2.5484	2.8074	3.5232	3.4926	1.0890	1.0901	2.8279	1.0897	2.7787	3.4804	2.7612
C8	2.4708	1.5452	2.5351	3.0712	4.0045	2.8006	2.5484		3.5232	2.8074	1.0890	3.4926	2.8279	1.0901	2.7787	1.0897	2.7612	3.4804
H9	2.1002	2.8465	4.1649	1.0900	1.7690	4.9575	2.8074	3.5232		1.7781	4.0217	2.9139	3.8584	4.4315	2.3628	3.1846	4.6170	4.2644
H10	2.1002	2.8465	4.1649	1.0900	1.7690	4.9575	3.5232	2.8074	1.7781		2.9139	4.0217	4.4315	3.8584	3.1846	2.3628	4.2644	4.6170
H11	2.6722	2.1759	2.7848	3.3018	4.0390	3.1641	3.4926	1.0890	4.0217	2.9139		4.3213	3.8300	1.7674	3.7692	1.7683	2.5662	3.7678
H12	2.6722	2.1759	2.7848	3.3018	4.0390	3.1641	1.0890	3.4926	2.9139	4.0217	4.3213		1.7674	3.8300	1.7683	3.7692	3.7678	2.5662
H13	3.4072	2.1756	2.7630	4.1038	5.0632	2.5841	1.0901	2.8279	3.8584	4.4315	3.8300	1.7674		2.6717	1.7582	3.1530	3.7708	3.0843
H14	3.4072	2.1756	2.7630	4.1038	5.0632	2.5841	2.8279	1.0901	4.4315	3.8584	1.7674	3.8300	2.6717		3.1530	1.7582	3.0843	3.7708
H15	2.8194	2.1994	3.4966	2.8877	3.8876	3.7952	1.0897	2.7787	2.3628	3.1846	3.7692	1.7683	1.7582	3.1530		2.5639	4.3337	3.7769
H16	2.8194	2.1994	3.4966	2.8877	3.8876	3.7952	2.7787	1.0897	3.1846	2.3628	1.7683	3.7692	3.1530	1.7582	2.5639		3.7769	4.3337
H17	2.5745	2.1665	1.0880	3.9507	4.4075	1.7726	3.4804	2.7612	4.6170	4.2644	2.5662	3.7678	3.7708	3.0843	4.3337	3.7769		1.7613
H18	2.5745	2.1665	1.0880	3.9507	4.4075	1.7726	2.7612	3.4804	4.2644	4.6170	3.7678	2.5662	3.0843	3.7708	3.7769	4.3337	1.7613

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	103.248	O1	C2	C7	110.538
O1	C2	C8	110.538	O1	C4	H5	105.835
O1	C4	H9	111.873	O1	C4	H10	111.873
C2	O1	C4	120.970	C2	C3	H6	110.938
C2	C3	H17	109.962	C2	C3	H18	109.962
C2	C7	H12	110.183	C2	C7	H13	110.093
C2	C7	H15	112.012	C2	C8	H11	110.183
C2	C8	H14	110.093	C2	C8	H16	112.012
C3	C2	C7	110.583	C3	C2	C8	110.583
H5	C4	H9	108.919	H5	C4	H10	108.919
H6	C3	H17	108.919	H6	C3	H18	108.919
C7	C2	C8	111.098	H9	C4	H10	109.299
H11	C8	H14	108.399	H11	C8	H16	108.516
H12	C7	H13	108.399	H12	C7	H15	108.516
H13	C7	H15	107.529	H14	C8	H16	107.529
H17	C3	H18	108.081

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)

Number	Element	Mulliken
1	O	-0.482
2	C	0.311
3	C	-0.290
4	C	-0.217
5	H	0.175
6	H	0.081
7	C	-0.389
8	C	-0.389
9	H	0.122
10	H	0.122
11	H	0.135
12	H	0.135
13	H	0.104
14	H	0.104
15	H	0.112
16	H	0.112
17	H	0.127
18	H	0.127

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

	x	y	z	Total
	1.906	0.006	0.000	1.906
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.283	-1.297	0.000
y	-1.297	-36.226	0.000
z	0.000	0.000	-39.857

Traceless
	x	y	z
x	-4.241	-1.297	0.000
y	-1.297	4.844	0.000
z	0.000	0.000	-0.603

Polar
3z²-r²	-1.205
x²-y²	-6.056
xy	-1.297
xz	0.000
yz	0.000

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

	x	y	z
x	7.451	-0.007	0.000
y	-0.007	8.613	0.000
z	0.000	0.000	7.518

<r²> (average value of r²) Å²

<r²>	154.978
(<r²>)^1/2	12.449

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

using model chemistry: HF/CEP-31G

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/CEP-31G

States and conformations

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