CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-272.821547
Energy at 298.15K	-272.834575
Nuclear repulsion energy	267.415924

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 BLYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3039	3043	52.96
2	A	3030	3035	31.46
3	A	3025	3030	29.84
4	A	3020	3025	38.86
5	A	2964	2969	5.98
6	A	2956	2961	25.55
7	A	2893	2898	63.06
8	A	1453	1456	10.35
9	A	1442	1444	6.35
10	A	1432	1435	1.99
11	A	1418	1420	0.18
12	A	1407	1409	1.01
13	A	1360	1362	5.53
14	A	1334	1336	8.28
15	A	1233	1235	17.31
16	A	1161	1163	74.87
17	A	1154	1156	1.75
18	A	1049	1051	111.46
19	A	997	999	7.68
20	A	885	886	0.10
21	A	806	808	19.48
22	A	695	696	6.40
23	A	490	491	1.54
24	A	397	398	0.51
25	A	350	351	0.48
26	A	270	270	0.32
27	A	248	248	0.31
28	A	3036	3041	37.39
29	A	3029	3034	3.91
30	A	3020	3025	0.25
31	A	2955	2959	43.27
32	A	2936	2941	47.41
33	A	1432	1434	0.00
34	A	1417	1419	3.04
35	A	1414	1416	0.64
36	A	1397	1399	0.01
37	A	1333	1335	8.60
38	A	1202	1204	23.25
39	A	1119	1121	1.02
40	A	991	993	2.20
41	A	916	918	0.04
42	A	875	876	0.19
43	A	441	442	5.51
44	A	324	324	1.55
45	A	261	262	1.11
46	A	215	216	1.24
47	A	176	176	0.59
48	A	65	66	2.41

Unscaled Zero Point Vibrational Energy (zpe) 34530.7 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 34586.0 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 BLYP/cc-pVDZ

A	B	C
0.14236	0.08872	0.08846

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.781	-0.831	0.000
C2	0.000	0.409	0.000
C3	-1.093	1.499	0.000
C4	-0.063	-2.066	0.000
H5	-0.832	-2.864	0.000
H6	-0.644	2.512	0.000
C7	0.869	0.520	1.277
C8	0.869	0.520	-1.277
H9	0.577	-2.202	0.903
H10	0.577	-2.202	-0.903
H11	0.245	0.376	-2.182
H12	0.245	0.376	2.182
H13	1.343	1.521	1.337
H14	1.343	1.521	-1.337
H15	1.684	-0.231	1.293
H16	1.684	-0.231	-1.293
H17	-1.736	1.395	-0.896
H18	-1.736	1.395	0.896

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4650	2.3505	1.4286	2.0334	3.3459	2.4851	2.4851	2.1306	2.1306	2.6959	2.6959	3.4391	3.4391	2.8470	2.8470	2.5829	2.5829
C2	1.4650		1.5433	2.4757	3.3764	2.1998	1.5482	1.5482	2.8221	2.8221	2.1955	2.1955	2.1971	2.1971	2.2171	2.2171	2.1884	2.1884
C3	2.3505	1.5433		3.7106	4.3702	1.1082	2.5366	2.5366	4.1592	4.1592	2.7945	2.7945	2.7782	2.7782	3.5172	3.5172	1.1079	1.1079
C4	1.4286	2.4757	3.7106		1.1077	4.6150	3.0309	3.0309	1.1152	1.1152	3.2890	3.2890	4.0780	4.0780	2.8445	2.8445	3.9475	3.9475
H5	2.0334	3.3764	4.3702	1.1077		5.3791	3.9964	3.9964	1.7996	1.7996	4.0514	4.0514	5.0734	5.0734	3.8641	3.8641	4.4451	4.4451
H6	3.3459	2.1998	1.1082	4.6150	5.3791		2.8083	2.8083	4.9528	4.9528	3.1801	3.1801	2.5916	2.5916	3.8228	3.8228	1.8006	1.8006
C7	2.4851	1.5482	2.5366	3.0309	3.9964	2.8083		2.5530	2.7630	3.4992	3.5168	1.1085	1.1090	2.8383	1.1083	2.7979	3.5029	2.7740
C8	2.4851	1.5482	2.5366	3.0309	3.9964	2.8083	2.5530		3.4992	2.7630	1.1085	3.5168	2.8383	1.1090	2.7979	1.1083	2.7740	3.5029
H9	2.1306	2.8221	4.1592	1.1152	1.7996	4.9528	2.7630	3.4992		1.8056	4.0335	2.8967	3.8255	4.4116	2.2939	3.1512	4.6398	4.2769
H10	2.1306	2.8221	4.1592	1.1152	1.7996	4.9528	3.4992	2.7630	1.8056		2.8967	4.0335	4.4116	3.8255	3.1512	2.2939	4.2769	4.6398
H11	2.6959	2.1955	2.7945	3.2890	4.0514	3.1801	3.5168	1.1085	4.0335	2.8967		4.3630	3.8594	1.7968	3.8088	1.7967	2.5721	3.7993
H12	2.6959	2.1955	2.7945	3.2890	4.0514	3.1801	1.1085	3.5168	2.8967	4.0335	4.3630		1.7968	3.8594	1.7967	3.8088	3.7993	2.5721
H13	3.4391	2.1971	2.7782	4.0780	5.0734	2.5916	1.1090	2.8383	3.8255	4.4116	3.8594	1.7968		2.6739	1.7852	3.1779	3.8051	3.1124
H14	3.4391	2.1971	2.7782	4.0780	5.0734	2.5916	2.8383	1.1090	4.4116	3.8255	1.7968	3.8594	2.6739		3.1779	1.7852	3.1124	3.8051
H15	2.8470	2.2171	3.5172	2.8445	3.8641	3.8228	1.1083	2.7979	2.2939	3.1512	3.8088	1.7967	1.7852	3.1779		2.5851	4.3737	3.8074
H16	2.8470	2.2171	3.5172	2.8445	3.8641	3.8228	2.7979	1.1083	3.1512	2.2939	1.7967	3.8088	3.1779	1.7852	2.5851		3.8074	4.3737
H17	2.5829	2.1884	1.1079	3.9475	4.4451	1.8006	3.5029	2.7740	4.6398	4.2769	2.5721	3.7993	3.8051	3.1124	4.3737	3.8074		1.7921
H18	2.5829	2.1884	1.1079	3.9475	4.4451	1.8006	2.7740	3.5029	4.2769	4.6398	3.7993	2.5721	3.1124	3.8051	3.8074	4.3737	1.7921

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	102.733	O1	C2	C7	111.096
O1	C2	C8	111.096	O1	C4	H5	105.894
O1	C4	H9	113.192	O1	C4	H10	113.192
C2	O1	C4	117.641	C2	C3	H6	111.057
C2	C3	H17	110.188	C2	C3	H18	110.188
C2	C7	H12	110.368	C2	C7	H13	110.465
C2	C7	H15	112.083	C2	C8	H11	110.368
C2	C8	H14	110.465	C2	C8	H16	112.083
C3	C2	C7	110.274	C3	C2	C8	110.274
H5	C4	H9	108.109	H5	C4	H10	108.109
H6	C3	H17	108.685	H6	C3	H18	108.685
C7	C2	C8	111.081	H9	C4	H10	108.108
H11	C8	H14	108.255	H11	C8	H16	108.289
H12	C7	H13	108.255	H12	C7	H15	108.289
H13	C7	H15	107.244	H14	C8	H16	107.244
H17	C3	H18	107.962

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	O	-0.290
2	C	-0.100
3	C	0.088
4	C	0.145
5	H	0.011
6	H	-0.004
7	C	0.080
8	C	0.080
9	H	-0.007
10	H	-0.007
11	H	0.003
12	H	0.003
13	H	-0.001
14	H	-0.001
15	H	-0.001
16	H	-0.001
17	H	0.000
18	H	0.000

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

	x	y	z	Total
	1.058	0.077	0.000	1.061
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.451	-0.623	0.000
y	-0.623	-37.917	0.000
z	0.000	0.000	-40.366

Traceless
	x	y	z
x	-2.309	-0.623	0.000
y	-0.623	2.991	0.000
z	0.000	0.000	-0.682

Polar
3z²-r²	-1.364
x²-y²	-3.533
xy	-0.623
xz	0.000
yz	0.000

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

	x	y	z
x	8.982	-0.165	0.000
y	-0.165	10.524	0.000
z	0.000	0.000	9.155

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/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: BLYP/cc-pVDZ

States and conformations

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