CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-272.916470
Energy at 298.15K
HF Energy	-272.916470
Nuclear repulsion energy	271.220243

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3009	42.53
2	A'	3156	3007	37.35
3	A'	3152	3002	32.48
4	A'	3147	2998	34.66
5	A'	3070	2924	6.53
6	A'	3063	2918	32.63
7	A'	3021	2878	60.54
8	A'	1533	1461	10.97
9	A'	1518	1446	8.27
10	A'	1504	1432	5.43
11	A'	1495	1424	2.05
12	A'	1477	1407	0.30
13	A'	1435	1367	16.70
14	A'	1414	1347	24.48
15	A'	1302	1240	13.99
16	A'	1258	1198	124.64
17	A'	1212	1155	2.80
18	A'	1160	1105	83.40
19	A'	1052	1002	1.42
20	A'	936	892	0.15
21	A'	887	845	19.86
22	A'	743	708	4.79
23	A'	517	493	1.50
24	A'	426	406	0.68
25	A'	374	356	0.78
26	A'	293	279	0.90
27	A'	254	242	0.22
28	A"	3154	3005	38.23
29	A"	3151	3001	0.28
30	A"	3143	2994	0.68
31	A"	3082	2936	67.64
32	A"	3062	2917	15.62
33	A"	1517	1445	0.02
34	A"	1496	1425	8.75
35	A"	1489	1418	0.35
36	A"	1477	1407	0.01
37	A"	1407	1340	25.57
38	A"	1270	1209	19.26
39	A"	1168	1112	2.14
40	A"	1041	992	2.15
41	A"	960	914	0.03
42	A"	923	879	0.02
43	A"	469	447	6.35
44	A"	350	333	1.31
45	A"	277	264	1.21
46	A"	214	204	1.70
47	A"	142	135	3.11
48	A"	104i	99i	2.00

Unscaled Zero Point Vibrational Energy (zpe) 36122.0 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 34409.8 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 wB97X-D/cc-pVDZ

A	B	C
0.14638	0.09124	0.09112

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.442	-1.033	0.000
C2	-0.140	0.374	0.000
C3	-1.520	1.033	0.000
C4	0.634	-1.944	0.000
H5	0.187	-2.941	0.000
H6	-1.430	2.124	0.000
C7	0.634	0.772	1.263
C8	0.634	0.772	-1.263
H9	1.264	-1.846	0.894
H10	1.264	-1.846	-0.894
H11	0.112	0.414	-2.155
H12	0.112	0.414	2.155
H13	0.718	1.861	1.324
H14	0.718	1.861	-1.324
H15	1.650	0.366	1.268
H16	1.650	0.366	-1.268
H17	-2.083	0.727	-0.886
H18	-2.083	0.727	0.886

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4385	2.3301	1.4101	2.0090	3.3076	2.4506	2.4506	2.0903	2.0903	2.6542	2.6542	3.3865	3.3865	2.8178	2.8178	2.5640	2.5640
C2	1.4385		1.5287	2.4443	3.3307	2.1739	1.5334	1.5334	2.7750	2.7750	2.1705	2.1705	2.1678	2.1678	2.1939	2.1939	2.1639	2.1639
C3	2.3301	1.5287		3.6748	4.3249	1.0943	2.5100	2.5100	4.1035	4.1035	2.7733	2.7733	2.7281	2.7281	3.4784	3.4784	1.0936	1.0936
C4	1.4101	2.4443	3.6748		1.0916	4.5620	2.9951	2.9951	1.0976	1.0976	3.2373	3.2373	4.0298	4.0298	2.8249	2.8249	3.9117	3.9117
H5	2.0090	3.3307	4.3249	1.0916		5.3165	3.9462	3.9462	1.7760	1.7760	3.9880	3.9880	5.0086	5.0086	3.8318	3.8318	4.4033	4.4033
H6	3.3076	2.1739	1.0943	4.5620	5.3165		2.7718	2.7718	4.8805	4.8805	3.1540	3.1540	2.5367	2.5367	3.7663	3.7663	1.7783	1.7783
C7	2.4506	1.5334	2.5100	2.9951	3.9462	2.7718		2.5250	2.7179	3.4495	3.4759	1.0943	1.0941	2.8077	1.0940	2.7568	3.4639	2.7429
C8	2.4506	1.5334	2.5100	2.9951	3.9462	2.7718	2.5250		3.4495	2.7179	1.0943	3.4759	2.8077	1.0941	2.7568	1.0940	2.7429	3.4639
H9	2.0903	2.7750	4.1035	1.0976	1.7760	4.8805	2.7179	3.4495		1.7870	3.9664	2.8335	3.7719	4.3542	2.2773	3.1173	4.5813	4.2216
H10	2.0903	2.7750	4.1035	1.0976	1.7760	4.8805	3.4495	2.7179	1.7870		2.8335	3.9664	4.3542	3.7719	3.1173	2.2773	4.2216	4.5813
H11	2.6542	2.1705	2.7733	3.2373	3.9880	3.1540	3.4759	1.0943	3.9664	2.8335		4.3108	3.8165	1.7751	3.7533	1.7765	2.5545	3.7636
H12	2.6542	2.1705	2.7733	3.2373	3.9880	3.1540	1.0943	3.4759	2.8335	3.9664	4.3108		1.7751	3.8165	1.7765	3.7533	3.7636	2.5545
H13	3.3865	2.1678	2.7281	4.0298	5.0086	2.5367	1.0941	2.8077	3.7719	4.3542	3.8165	1.7751		2.6479	1.7624	3.1338	3.7432	3.0527
H14	3.3865	2.1678	2.7281	4.0298	5.0086	2.5367	2.8077	1.0941	4.3542	3.7719	1.7751	3.8165	2.6479		3.1338	1.7624	3.0527	3.7432
H15	2.8178	2.1939	3.4784	2.8249	3.8318	3.7663	1.0940	2.7568	2.2773	3.1173	3.7533	1.7765	1.7624	3.1338		2.5359	4.3248	3.7696
H16	2.8178	2.1939	3.4784	2.8249	3.8318	3.7663	2.7568	1.0940	3.1173	2.2773	1.7765	3.7533	3.1338	1.7624	2.5359		3.7696	4.3248
H17	2.5640	2.1639	1.0936	3.9117	4.4033	1.7783	3.4639	2.7429	4.5813	4.2216	2.5545	3.7636	3.7432	3.0527	4.3248	3.7696		1.7721
H18	2.5640	2.1639	1.0936	3.9117	4.4033	1.7783	2.7429	3.4639	4.2216	4.5813	3.7636	2.5545	3.0527	3.7432	3.7696	4.3248	1.7721

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	103.453	O1	C2	C7	111.054
O1	C2	C8	111.054	O1	C4	H5	106.148
O1	C4	H9	112.337	O1	C4	H10	112.337
C2	O1	C4	118.200	C2	C3	H6	110.856
C2	C3	H17	110.108	C2	C3	H18	110.108
C2	C7	H12	110.259	C2	C7	H13	110.056
C2	C7	H15	112.152	C2	C8	H11	110.259
C2	C8	H14	110.056	C2	C8	H16	112.152
C3	C2	C7	110.106	C3	C2	C8	110.106
H5	C4	H9	108.434	H5	C4	H10	108.434
H6	C3	H17	108.738	H6	C3	H18	108.738
C7	C2	C8	110.839	H9	C4	H10	108.982
H11	C8	H14	108.415	H11	C8	H16	108.541
H12	C7	H13	108.415	H12	C7	H15	108.541
H13	C7	H15	107.298	H14	C8	H16	107.298
H17	C3	H18	108.232

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.275
2	C	-0.101
3	C	-0.449
4	C	-0.178
5	H	0.156
6	H	0.150
7	C	-0.432
8	C	-0.432
9	H	0.130
10	H	0.130
11	H	0.170
12	H	0.170
13	H	0.160
14	H	0.160
15	H	0.152
16	H	0.152
17	H	0.168
18	H	0.168

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

	x	y	z	Total
	1.255	0.561	0.000	1.374
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.643	-2.157	0.000
y	-2.157	-38.365	0.000
z	0.000	0.000	-40.039

Traceless
	x	y	z
x	-1.441	-2.157	0.000
y	-2.157	1.976	0.000
z	0.000	0.000	-0.535

Polar
3z²-r²	-1.069
x²-y²	-2.278
xy	-2.157
xz	0.000
yz	0.000

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

	x	y	z
x	9.266	-0.405	0.000
y	-0.405	10.003	0.000
z	0.000	0.000	9.271

<r²> (average value of r²) Å²

<r²>	179.780
(<r²>)^1/2	13.408

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

using model chemistry: wB97X-D/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: wB97X-D/cc-pVDZ

States and conformations

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