CCCBDB calculation results Page

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

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-272.910053
Energy at 298.15K	-272.923183
HF Energy	-272.910053
Nuclear repulsion energy	270.234523

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3068	3025	61.61
2	A'	3060	3017	34.30
3	A'	3057	3014	31.68
4	A'	3050	3007	39.13
5	A'	2993	2951	6.39
6	A'	2986	2944	30.95
7	A'	2930	2889	65.45
8	A'	1495	1474	9.43
9	A'	1483	1462	6.17
10	A'	1472	1451	3.81
11	A'	1461	1441	0.49
12	A'	1437	1416	0.18
13	A'	1393	1373	9.16
14	A'	1367	1347	12.66
15	A'	1253	1236	15.94
16	A'	1190	1173	70.59
17	A'	1175	1159	1.87
18	A'	1069	1054	113.43
19	A'	1021	1007	10.34
20	A'	903	891	0.09
21	A'	827	815	21.65
22	A'	706	697	5.48
23	A'	498	491	1.46
24	A'	408	402	0.67
25	A'	359	354	0.68
26	A'	278	274	0.56
27	A'	252	249	0.24
28	A"	3065	3022	44.07
29	A"	3059	3016	3.06
30	A"	3051	3009	0.00
31	A"	2985	2943	66.94
32	A"	2975	2933	24.60
33	A"	1477	1457	0.00
34	A"	1461	1441	4.68
35	A"	1456	1435	0.61
36	A"	1442	1422	0.04
37	A"	1362	1343	13.97
38	A"	1223	1206	20.11
39	A"	1146	1130	1.31
40	A"	1016	1002	2.34
41	A"	938	925	0.03
42	A"	890	877	0.28
43	A"	452	446	5.02
44	A"	337	332	1.26
45	A"	272	268	1.05
46	A"	222	219	1.28
47	A"	173	171	1.39
48	A"	31	30	2.39

Unscaled Zero Point Vibrational Energy (zpe) 35110.9 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 34619.4 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 B97D3/cc-pVTZ

A	B	C
0.14565	0.09047	0.09024

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.454	-1.039	0.000
C2	-0.142	0.376	0.000
C3	-1.519	1.043	0.000
C4	0.637	-1.945	0.000
H5	0.198	-2.946	0.000
H6	-1.418	2.132	0.000
C7	0.637	0.769	1.263
C8	0.637	0.769	-1.263
H9	1.271	-1.844	0.893
H10	1.271	-1.844	-0.893
H11	0.107	0.425	-2.157
H12	0.107	0.425	2.157
H13	0.738	1.858	1.318
H14	0.738	1.858	-1.318
H15	1.645	0.345	1.270
H16	1.645	0.345	-1.270
H17	-2.084	0.742	-0.887
H18	-2.084	0.742	0.887

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4492	2.3390	1.4169	2.0148	3.3151	2.4610	2.4610	2.1020	2.1020	2.6668	2.6668	3.3987	3.3987	2.8165	2.8165	2.5724	2.5724
C2	1.4492		1.5303	2.4473	3.3391	2.1713	1.5352	1.5352	2.7787	2.7787	2.1717	2.1717	2.1698	2.1698	2.1920	2.1920	2.1663	2.1663
C3	2.3390	1.5303		3.6838	4.3426	1.0940	2.5133	2.5133	4.1129	4.1129	2.7706	2.7706	2.7378	2.7378	3.4798	3.4798	1.0939	1.0939
C4	1.4169	2.4473	3.6838		1.0933	4.5653	2.9937	2.9937	1.0999	1.0999	3.2480	3.2480	4.0257	4.0257	2.8056	2.8056	3.9247	3.9247
H5	2.0148	3.3391	4.3426	1.0933		5.3292	3.9488	3.9488	1.7782	1.7782	4.0034	4.0034	5.0106	5.0106	3.8128	3.8128	4.4263	4.4263
H6	3.3151	2.1713	1.0940	4.5653	5.3292		2.7704	2.7704	4.8827	4.8827	3.1450	3.1450	2.5420	2.5420	3.7668	3.7668	1.7786	1.7786
C7	2.4610	1.5352	2.5133	2.9937	3.9488	2.7704		2.5269	2.7150	3.4474	3.4782	1.0942	1.0945	2.8035	1.0941	2.7593	3.4678	2.7466
C8	2.4610	1.5352	2.5133	2.9937	3.9488	2.7704	2.5269		3.4474	2.7150	1.0942	3.4782	2.8035	1.0945	2.7593	1.0941	2.7466	3.4678
H9	2.1020	2.7787	4.1129	1.0999	1.7782	4.8827	2.7150	3.4474		1.7860	3.9760	2.8468	3.7644	4.3450	2.2529	3.1002	4.5945	4.2358
H10	2.1020	2.7787	4.1129	1.0999	1.7782	4.8827	3.4474	2.7150	1.7860		2.8468	3.9760	4.3450	3.7644	3.1002	2.2529	4.2358	4.5945
H11	2.6668	2.1717	2.7706	3.2480	4.0034	3.1450	3.4782	1.0942	3.9760	2.8468		4.3138	3.8114	1.7759	3.7569	1.7775	2.5519	3.7635
H12	2.6668	2.1717	2.7706	3.2480	4.0034	3.1450	1.0942	3.4782	2.8468	3.9760	4.3138		1.7759	3.8114	1.7775	3.7569	3.7635	2.5519
H13	3.3987	2.1698	2.7378	4.0257	5.0106	2.5420	1.0945	2.8035	3.7644	4.3450	3.8114	1.7759		2.6364	1.7645	3.1318	3.7512	3.0652
H14	3.3987	2.1698	2.7378	4.0257	5.0106	2.5420	2.8035	1.0945	4.3450	3.7644	1.7759	3.8114	2.6364		3.1318	1.7645	3.0652	3.7512
H15	2.8165	2.1920	3.4798	2.8056	3.8128	3.7668	1.0941	2.7593	2.2529	3.1002	3.7569	1.7775	1.7645	3.1318		2.5395	4.3258	3.7694
H16	2.8165	2.1920	3.4798	2.8056	3.8128	3.7668	2.7593	1.0941	3.1002	2.2529	1.7775	3.7569	3.1318	1.7645	2.5395		3.7694	4.3258
H17	2.5724	2.1663	1.0939	3.9247	4.4263	1.7786	3.4678	2.7466	4.5945	4.2358	2.5519	3.7635	3.7512	3.0652	4.3258	3.7694		1.7738
H18	2.5724	2.1663	1.0939	3.9247	4.4263	1.7786	2.7466	3.4678	4.2358	4.5945	3.7635	2.5519	3.0652	3.7512	3.7694	4.3258	1.7738

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	103.497	O1	C2	C7	111.254
O1	C2	C8	111.254	O1	C4	H5	106.246
O1	C4	H9	112.644	O1	C4	H10	112.644
C2	O1	C4	118.089	C2	C3	H6	110.837
C2	C3	H17	110.138	C2	C3	H18	110.138
C2	C7	H12	110.241	C2	C7	H13	110.141
C2	C7	H15	112.009	C2	C8	H11	110.241
C2	C8	H14	110.141	C2	C8	H16	112.009
C3	C2	C7	109.935	C3	C2	C8	109.935
H5	C4	H9	108.276	H5	C4	H10	108.276
H6	C3	H17	108.709	H6	C3	H18	108.709
C7	C2	C8	110.739	H9	C4	H10	108.567
H11	C8	H14	108.410	H11	C8	H16	108.576
H12	C7	H13	108.410	H12	C7	H15	108.576
H13	C7	H15	107.350	H14	C8	H16	107.350
H17	C3	H18	108.247

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.293
2	C	0.276
3	C	-0.245
4	C	-0.094
5	H	0.098
6	H	0.068
7	C	-0.261
8	C	-0.261
9	H	0.052
10	H	0.052
11	H	0.080
12	H	0.080
13	H	0.074
14	H	0.074
15	H	0.075
16	H	0.075
17	H	0.075
18	H	0.075

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

	x	y	z	Total
	1.020	0.497	0.000	1.134
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.660	-1.685	0.000
y	-1.685	-38.649	0.000
z	0.000	0.000	-40.231

Traceless
	x	y	z
x	-1.220	-1.685	0.000
y	-1.685	1.797	0.000
z	0.000	0.000	-0.577

Polar
3z²-r²	-1.154
x²-y²	-2.011
xy	-1.685
xz	0.000
yz	0.000

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

	x	y	z
x	9.905	-0.600	0.000
y	-0.600	10.757	0.000
z	0.000	0.000	9.825

<r²> (average value of r²) Å²

<r²>	181.045
(<r²>)^1/2	13.455

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

using model chemistry: B97D3/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: B97D3/cc-pVTZ

States and conformations

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