CCCBDB calculation results Page

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

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-271.061576
Energy at 298.15K	-271.075267
Nuclear repulsion energy	270.281132

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3310	2989	37.09
2	A	3280	2961	67.92
3	A	3272	2954	42.60
4	A	3265	2948	48.19
5	A	3206	2894	7.42
6	A	3197	2887	66.06
7	A	3192	2882	8.59
8	A	1677	1515	17.62
9	A	1673	1510	3.86
10	A	1658	1497	3.74
11	A	1646	1486	1.97
12	A	1627	1469	0.66
13	A	1590	1436	8.54
14	A	1566	1414	14.18
15	A	1418	1281	19.76
16	A	1374	1240	116.04
17	A	1311	1184	6.45
18	A	1203	1086	97.43
19	A	1155	1042	26.71
20	A	1020	921	0.14
21	A	925	835	16.40
22	A	764	690	8.57
23	A	542	489	2.76
24	A	442	399	1.22
25	A	387	350	1.10
26	A	295	266	1.14
27	A	270	244	0.98
28	A	3289	2970	41.21
29	A	3273	2956	5.61
30	A	3265	2948	37.90
31	A	3253	2937	37.07
32	A	3192	2882	19.18
33	A	1669	1507	2.47
34	A	1654	1494	5.26
35	A	1645	1485	0.04
36	A	1633	1474	0.03
37	A	1564	1412	16.97
38	A	1392	1257	30.30
39	A	1271	1148	3.03
40	A	1157	1045	3.65
41	A	1075	970	0.02
42	A	1009	911	0.35
43	A	490	442	9.08
44	A	367	331	3.84
45	A	296	267	1.18
46	A	242	218	1.81
47	A	182	164	4.62
48	A	51	46	5.42

Unscaled Zero Point Vibrational Energy (zpe) 38615.0 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 34865.5 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/6-31G

A	B	C
0.14608	0.08946	0.08933

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

Geometric Data calculated at HF/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.732	-0.830	0.000
C2	0.000	0.421	0.000
C3	-1.109	1.469	0.000
C4	-0.054	-2.083	0.000
H5	-0.827	-2.836	0.000
H6	-0.695	2.471	0.000
C7	0.857	0.538	1.264
C8	0.857	0.538	-1.264
H9	0.560	-2.213	0.883
H10	0.560	-2.213	-0.883
H11	0.246	0.373	-2.144
H12	0.246	0.373	2.144
H13	1.295	1.527	1.331
H14	1.295	1.527	-1.331
H15	1.668	-0.180	1.271
H16	1.668	-0.180	-1.271
H17	-1.732	1.347	-0.876
H18	-1.732	1.347	0.876

Atom - Atom Distances (Å)

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4489	2.3293	1.4253	2.0082	3.3010	2.4476	2.4476	2.0883	2.0883	2.6455	2.6455	3.3810	3.3810	2.7920	2.7920	2.5504	2.5504
C2	1.4489		1.5256	2.5050	3.3598	2.1649	1.5315	1.5315	2.8335	2.8335	2.1582	2.1582	2.1611	2.1611	2.1814	2.1814	2.1504	2.1504
C3	2.3293	1.5256		3.7057	4.3138	1.0842	2.5154	2.5154	4.1375	4.1375	2.7623	2.7623	2.7476	2.7476	3.4705	3.4705	1.0822	1.0822
C4	1.4253	2.5050	3.7057		1.0784	4.5996	3.0493	3.0493	1.0830	1.0830	3.2744	3.2744	4.0775	4.0775	2.8639	2.8639	3.9178	3.9178
H5	2.0082	3.3598	4.3138	1.0784		5.3085	3.9764	3.9764	1.7581	1.7581	4.0055	4.0055	5.0303	5.0303	3.8586	3.8586	4.3679	4.3679
H6	3.3010	2.1649	1.0842	4.5996	5.3085		2.7827	2.7827	4.9288	4.9288	3.1434	3.1434	2.5731	2.5731	3.7722	3.7722	1.7628	1.7628
C7	2.4476	1.5315	2.5154	3.0493	3.9764	2.7827		2.5283	2.7926	3.5016	3.4659	1.0832	1.0840	2.8114	1.0837	2.7567	3.4548	2.7395
C8	2.4476	1.5315	2.5154	3.0493	3.9764	2.7827	2.5283		3.5016	2.7926	1.0832	3.4659	2.8114	1.0840	2.7567	1.0837	2.7395	3.4548
H9	2.0883	2.8335	4.1375	1.0830	1.7581	4.9288	2.7926	3.5016		1.7651	3.9931	2.8943	3.8374	4.4072	2.3469	3.1612	4.5844	4.2336
H10	2.0883	2.8335	4.1375	1.0830	1.7581	4.9288	3.5016	2.7926	1.7651		2.8943	3.9931	4.4072	3.8374	3.1612	2.3469	4.2336	4.5844
H11	2.6455	2.1582	2.7623	3.2744	4.0055	3.1434	3.4659	1.0832	3.9931	2.8943		4.2872	3.8080	1.7582	3.7398	1.7582	2.5428	3.7388
H12	2.6455	2.1582	2.7623	3.2744	4.0055	3.1434	1.0832	3.4659	2.8943	3.9931	4.2872		1.7582	3.8080	1.7582	3.7398	3.7388	2.5428
H13	3.3810	2.1611	2.7476	4.0775	5.0303	2.5731	1.0840	2.8114	3.8374	4.4072	3.8080	1.7582		2.6613	1.7489	3.1339	3.7500	3.0658
H14	3.3810	2.1611	2.7476	4.0775	5.0303	2.5731	2.8114	1.0840	4.4072	3.8374	1.7582	3.8080	2.6613		3.1339	1.7489	3.0658	3.7500
H15	2.7920	2.1814	3.4705	2.8639	3.8586	3.7722	1.0837	2.7567	2.3469	3.1612	3.7398	1.7582	1.7489	3.1339		2.5412	4.3012	3.7480
H16	2.7920	2.1814	3.4705	2.8639	3.8586	3.7722	2.7567	1.0837	3.1612	2.3469	1.7582	3.7398	3.1339	1.7489	2.5412		3.7480	4.3012
H17	2.5504	2.1504	1.0822	3.9178	4.3679	1.7628	3.4548	2.7395	4.5844	4.2336	2.5428	3.7388	3.7500	3.0658	4.3012	3.7480		1.7523
H18	2.5504	2.1504	1.0822	3.9178	4.3679	1.7628	2.7395	3.4548	4.2336	4.5844	3.7388	2.5428	3.0658	3.7500	3.7480	4.3012	1.7523

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	103.058	O1	C2	C7	110.386
O1	C2	C8	110.386	O1	C4	H5	105.831
O1	C4	H9	112.002	O1	C4	H10	112.002
C2	O1	C4	121.272	C2	C3	H6	110.968
C2	C3	H17	109.931	C2	C3	H18	109.931
C2	C7	H12	110.082	C2	C7	H13	110.263
C2	C7	H15	111.909	C2	C8	H11	110.082
C2	C8	H14	110.263	C2	C8	H16	111.909
C3	C2	C7	110.731	C3	C2	C8	110.731
H5	C4	H9	108.860	H5	C4	H10	108.860
H6	C3	H17	108.917	H6	C3	H18	108.917
C7	C2	C8	111.269	H9	C4	H10	109.156
H11	C8	H14	108.449	H11	C8	H16	108.467
H12	C7	H13	108.449	H12	C7	H15	108.467
H13	C7	H15	107.566	H14	C8	H16	107.566
H17	C3	H18	108.116

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)

Number	Element	Mulliken	CHELPG
1	O	-0.726	-0.685
2	C	0.260	0.772
3	C	-0.407	-0.389
4	C	-0.105	0.229
5	H	0.177	0.045
6	H	0.137	0.076
7	C	-0.448	-0.310
8	C	-0.448	-0.310
9	H	0.139	-0.000
10	H	0.139	-0.000
11	H	0.170	0.084
12	H	0.170	0.084
13	H	0.153	0.046
14	H	0.153	0.046
15	H	0.150	0.066
16	H	0.150	0.066
17	H	0.168	0.090
18	H	0.168	0.090

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

	x	y	z	Total
	1.729	-0.000	0.000	1.729
CHELPG	1.763	-0.022	0.000	1.763
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.133	-1.434	0.000
y	-1.434	-36.603	0.000
z	0.000	0.000	-40.115

Traceless
	x	y	z
x	-3.774	-1.434	0.000
y	-1.434	4.521	0.000
z	0.000	0.000	-0.747

Polar
3z²-r²	-1.494
x²-y²	-5.530
xy	-1.434
xz	0.000
yz	0.000

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

	x	y	z
x	7.595	0.008	0.000
y	0.008	8.827	0.000
z	0.000	0.000	7.633

<r²> (average value of r²) Å²

<r²>	181.894
(<r²>)^1/2	13.487

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

using model chemistry: HF/6-31G

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/6-31G

States and conformations

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