CCCBDB calculation results Page

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

Energy calculated at HF/6-311+G(3df,2p)

	hartrees
Energy at 0K	-271.272715
Energy at 298.15K	-271.286455
Nuclear repulsion energy	272.685695

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/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3239	2943	49.66
2	A	3234	2939	82.00
3	A	3229	2934	85.41
4	A	3221	2927	9.42
5	A	3173	2883	4.93
6	A	3161	2872	39.72
7	A	3147	2860	41.85
8	A	1643	1493	8.25
9	A	1635	1485	5.57
10	A	1621	1473	2.21
11	A	1609	1462	2.39
12	A	1603	1457	0.46
13	A	1550	1409	11.90
14	A	1528	1388	13.97
15	A	1397	1269	17.61
16	A	1364	1240	149.58
17	A	1311	1191	2.64
18	A	1245	1132	118.34
19	A	1131	1027	3.82
20	A	992	901	0.09
21	A	952	865	22.61
22	A	774	703	4.24
23	A	543	493	1.59
24	A	442	401	0.74
25	A	388	353	0.81
26	A	306	278	0.66
27	A	277	251	0.27
28	A	3235	2939	54.25
29	A	3225	2931	0.45
30	A	3220	2926	7.87
31	A	3193	2901	72.83
32	A	3159	2871	16.48
33	A	1632	1483	1.61
34	A	1616	1468	4.51
35	A	1604	1458	0.10
36	A	1592	1446	0.07
37	A	1524	1385	15.38
38	A	1359	1234	20.41
39	A	1286	1168	3.57
40	A	1126	1023	3.29
41	A	1033	939	0.02
42	A	981	891	0.26
43	A	495	450	6.56
44	A	366	333	1.39
45	A	306	278	1.18
46	A	248	226	1.63
47	A	182	165	1.81
48	A	44	40	2.94

Unscaled Zero Point Vibrational Energy (zpe) 38069.1 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 34589.6 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/6-311+G(3df,2p)

A	B	C
0.14771	0.09170	0.09165

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

Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.417	-1.021	0.000
C2	-0.141	0.365	0.000
C3	-1.520	1.016	0.000
C4	0.628	-1.937	0.000
H5	0.180	-2.921	0.000
H6	-1.439	2.097	0.000
C7	0.628	0.775	1.258
C8	0.628	0.775	-1.258
H9	1.255	-1.851	0.882
H10	1.255	-1.851	-0.882
H11	0.110	0.428	-2.145
H12	0.110	0.428	2.145
H13	0.708	1.854	1.311
H14	0.708	1.854	-1.311
H15	1.634	0.373	1.270
H16	1.634	0.373	-1.270
H17	-2.078	0.711	-0.877
H18	-2.078	0.711	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		1.4126	2.3165	1.3892	1.9913	3.2805	2.4283	2.4283	2.0641	2.0641	2.6418	2.6418	3.3535	3.3535	2.7857	2.7857	2.5550	2.5550
C2	1.4126		1.5252	2.4267	3.3009	2.1640	1.5305	1.5305	2.7635	2.7635	2.1608	2.1608	2.1579	2.1579	2.1825	2.1825	2.1540	2.1540
C3	2.3165	1.5252		3.6515	4.2880	1.0836	2.5012	2.5012	4.0865	4.0865	2.7579	2.7579	2.7178	2.7178	3.4603	3.4603	1.0827	1.0827
C4	1.3892	2.4267	3.6515		1.0808	4.5320	2.9891	2.9891	1.0852	1.0852	3.2348	3.2348	4.0116	4.0116	2.8218	2.8218	3.8861	3.8861
H5	1.9913	3.3009	4.2880	1.0808		5.2717	3.9290	3.9290	1.7538	1.7538	3.9777	3.9777	4.9791	4.9791	3.8180	3.8180	4.3653	4.3653
H6	3.2805	2.1640	1.0836	4.5320	5.2717		2.7571	2.7571	4.8598	4.8598	3.1280	3.1280	2.5272	2.5272	3.7446	3.7446	1.7596	1.7596
C7	2.4283	1.5305	2.5012	2.9891	3.9290	2.7571		2.5167	2.7258	3.4449	3.4599	1.0834	1.0836	2.7876	1.0829	2.7507	3.4472	2.7332
C8	2.4283	1.5305	2.5012	2.9891	3.9290	2.7571	2.5167		3.4449	2.7258	1.0834	3.4599	2.7876	1.0836	2.7507	1.0829	2.7332	3.4472
H9	2.0641	2.7635	4.0865	1.0852	1.7538	4.8598	2.7258	3.4449		1.7632	3.9583	2.8467	3.7697	4.3396	2.2900	3.1182	4.5569	4.2040
H10	2.0641	2.7635	4.0865	1.0852	1.7538	4.8598	3.4449	2.7258	1.7632		2.8467	3.9583	4.3396	3.7697	3.1182	2.2900	4.2040	4.5569
H11	2.6418	2.1608	2.7579	3.2348	3.9777	3.1280	3.4599	1.0834	3.9583	2.8467		4.2903	3.7856	1.7566	3.7401	1.7575	2.5452	3.7417
H12	2.6418	2.1608	2.7579	3.2348	3.9777	3.1280	1.0834	3.4599	2.8467	3.9583	4.2903		1.7566	3.7856	1.7575	3.7401	3.7417	2.5452
H13	3.3535	2.1579	2.7178	4.0116	4.9791	2.5272	1.0836	2.7876	3.7697	4.3396	3.7856	1.7566		2.6210	1.7462	3.1158	3.7219	3.0426
H14	3.3535	2.1579	2.7178	4.0116	4.9791	2.5272	2.7876	1.0836	4.3396	3.7697	1.7566	3.7856	2.6210		3.1158	1.7462	3.0426	3.7219
H15	2.7857	2.1825	3.4603	2.8218	3.8180	3.7446	1.0829	2.7507	2.2900	3.1182	3.7401	1.7575	1.7462	3.1158		2.5405	4.3010	3.7476
H16	2.7857	2.1825	3.4603	2.8218	3.8180	3.7446	2.7507	1.0829	3.1182	2.2900	1.7575	3.7401	3.1158	1.7462	2.5405		3.7476	4.3010
H17	2.5550	2.1540	1.0827	3.8861	4.3653	1.7596	3.4472	2.7332	4.5569	4.2040	2.5452	3.7417	3.7219	3.0426	4.3010	3.7476		1.7533
H18	2.5550	2.1540	1.0827	3.8861	4.3653	1.7596	2.7332	3.4472	4.2040	4.5569	3.7417	2.5452	3.0426	3.7219	3.7476	4.3010	1.7533

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	104.030	O1	C2	C7	111.133
O1	C2	C8	111.133	O1	C4	H5	106.779
O1	C4	H9	112.479	O1	C4	H10	112.479
C2	O1	C4	120.016	C2	C3	H6	110.959
C2	C3	H17	110.214	C2	C3	H18	110.214
C2	C7	H12	110.339	C2	C7	H13	110.097
C2	C7	H15	112.116	C2	C8	H11	110.339
C2	C8	H14	110.097	C2	C8	H16	112.116
C3	C2	C7	109.874	C3	C2	C8	109.874
H5	C4	H9	108.131	H5	C4	H10	108.131
H6	C3	H17	108.628	H6	C3	H18	108.628
C7	C2	C8	110.607	H9	C4	H10	108.656
H11	C8	H14	108.317	H11	C8	H16	108.436
H12	C7	H13	108.317	H12	C7	H15	108.436
H13	C7	H15	107.413	H14	C8	H16	107.413
H17	C3	H18	108.127

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	O	-0.872
2	C	0.251
3	C	-0.229
4	C	0.023
5	H	0.110
6	H	0.129
7	C	-0.341
8	C	-0.341
9	H	0.107
10	H	0.107
11	H	0.133
12	H	0.133
13	H	0.140
14	H	0.140
15	H	0.130
16	H	0.130
17	H	0.124
18	H	0.124

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

	x	y	z	Total
	1.189	0.512	0.000	1.294
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.634	-1.927	0.000
y	-1.927	-38.647	0.000
z	0.000	0.000	-40.051

Traceless
	x	y	z
x	-1.285	-1.927	0.000
y	-1.927	1.696	0.000
z	0.000	0.000	-0.411

Polar
3z²-r²	-0.822
x²-y²	-1.987
xy	-1.927
xz	0.000
yz	0.000

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

	x	y	z
x	9.153	-0.430	0.000
y	-0.430	9.793	0.000
z	0.000	0.000	9.100

<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: HF/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

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