CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-272.957732
Energy at 298.15K	-272.971109
Nuclear repulsion energy	249.165486

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3006	37.59
2	A'	3127	2984	45.73
3	A'	3058	2918	58.16
4	A'	3051	2912	22.16
5	A'	3039	2900	26.51
6	A'	2995	2859	90.21
7	A'	2972	2836	38.91
8	A'	1551	1480	3.04
9	A'	1530	1460	4.65
10	A'	1526	1456	15.85
11	A'	1513	1444	0.91
12	A'	1506	1437	0.04
13	A'	1498	1429	0.07
14	A'	1451	1384	27.22
15	A'	1429	1363	4.09
16	A'	1402	1338	1.37
17	A'	1307	1248	3.43
18	A'	1247	1190	49.42
19	A'	1196	1141	146.21
20	A'	1147	1095	13.03
21	A'	1095	1045	0.95
22	A'	1059	1010	2.46
23	A'	1008	962	23.65
24	A'	920	878	6.41
25	A'	492	470	0.98
26	A'	387	369	2.94
27	A'	314	300	0.77
28	A'	137	131	0.94
29	A"	3123	2981	80.51
30	A"	3102	2960	32.55
31	A"	3066	2926	5.25
32	A"	3041	2902	75.20
33	A"	3000	2863	67.74
34	A"	1520	1451	9.75
35	A"	1506	1438	8.64
36	A"	1344	1283	0.04
37	A"	1333	1273	0.08
38	A"	1269	1211	2.92
39	A"	1212	1157	6.28
40	A"	1187	1133	0.01
41	A"	964	920	0.01
42	A"	822	784	0.69
43	A"	747	713	3.48
44	A"	252	241	1.01
45	A"	232	222	2.54
46	A"	139	132	1.44
47	A"	100	95	1.28
48	A"	75	72	1.00

Unscaled Zero Point Vibrational Energy (zpe) 36567.9 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 34900.4 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 mPW1PW91/6-311G*

A	B	C
0.55315	0.04060	0.03920

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.471	2.767	0.000
C2	1.423	1.246	0.000
C3	-1.542	-2.609	0.000
O4	-1.401	-1.217	0.000
C5	-0.055	-0.811	0.000
C6	0.000	0.701	0.000
H7	-2.609	-2.829	0.000
H8	2.500	3.136	0.000
H9	0.973	3.180	0.881
H10	0.973	3.180	-0.881
H11	1.961	0.864	0.875
H12	1.961	0.864	-0.875
H13	-1.086	-3.065	0.890
H14	-1.086	-3.065	-0.890
H15	-0.545	1.067	-0.876
H16	-0.545	1.067	0.876
H17	0.462	-1.215	-0.885
H18	0.462	-1.215	0.885

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5219	6.1633	4.9113	3.8900	2.5368	6.9255	1.0923	1.0933	1.0933	2.1513	2.1513	6.4299	6.4299	2.7788	2.7788	4.2020	4.2020
C2	1.5219		4.8633	3.7465	2.5326	1.5236	5.7321	2.1754	2.1721	2.1721	1.0962	1.0962	5.0665	5.0665	2.1610	2.1610	2.7858	2.7858
C3	6.1633	4.8633		1.3995	2.3336	3.6515	1.0893	7.0245	6.3727	6.3727	5.0101	5.0101	1.0990	1.0990	3.9089	3.9089	2.5973	2.5973
O4	4.9113	3.7465	1.3995		1.4056	2.3747	2.0144	5.8447	5.0733	5.0733	4.0494	4.0494	2.0749	2.0749	2.5920	2.5920	2.0626	2.0626
C5	3.8900	2.5326	2.3336	1.4056		1.5126	3.2550	4.7015	4.2139	4.2139	2.7632	2.7632	2.6336	2.6336	2.1296	2.1296	1.1020	1.1020
C6	2.5368	1.5236	3.6515	2.3747	1.5126		4.3890	3.4898	2.8049	2.8049	2.1539	2.1539	4.0188	4.0188	1.0950	1.0950	2.1602	2.1602
H7	6.9255	5.7321	1.0893	2.0144	3.2550	4.3890		7.8534	7.0501	7.0501	5.9404	5.9404	1.7796	1.7796	4.4953	4.4953	3.5808	3.5808
H8	1.0923	2.1754	7.0245	5.8447	4.7015	3.4898	7.8534		1.7633	1.7633	2.4937	2.4937	7.2181	7.2181	3.7835	3.7835	4.8851	4.8851
H9	1.0933	2.1721	6.3727	5.0733	4.2139	2.8049	7.0501	1.7633		1.7619	2.5182	3.0699	6.5750	6.8094	3.1389	2.6008	4.7635	4.4239
H10	1.0933	2.1721	6.3727	5.0733	4.2139	2.8049	7.0501	1.7633	1.7619		3.0699	2.5182	6.8094	6.5750	2.6008	3.1389	4.4239	4.7635
H11	2.1513	1.0962	5.0101	4.0494	2.7632	2.1539	5.9404	2.4937	2.5182	3.0699		1.7495	4.9721	5.2761	3.0640	2.5142	3.1089	2.5627
H12	2.1513	1.0962	5.0101	4.0494	2.7632	2.1539	5.9404	2.4937	3.0699	2.5182	1.7495		5.2761	4.9721	2.5142	3.0640	2.5627	3.1089
H13	6.4299	5.0665	1.0990	2.0749	2.6336	4.0188	1.7796	7.2181	6.5750	6.8094	4.9721	5.2761		1.7808	4.5263	4.1672	2.9957	2.4126
H14	6.4299	5.0665	1.0990	2.0749	2.6336	4.0188	1.7796	7.2181	6.8094	6.5750	5.2761	4.9721	1.7808		4.1672	4.5263	2.4126	2.9957
H15	2.7788	2.1610	3.9089	2.5920	2.1296	1.0950	4.4953	3.7835	3.1389	2.6008	3.0640	2.5142	4.5263	4.1672		1.7528	2.4941	3.0536
H16	2.7788	2.1610	3.9089	2.5920	2.1296	1.0950	4.4953	3.7835	2.6008	3.1389	2.5142	3.0640	4.1672	4.5263	1.7528		3.0536	2.4941
H17	4.2020	2.7858	2.5973	2.0626	1.1020	2.1602	3.5808	4.8851	4.7635	4.4239	3.1089	2.5627	2.9957	2.4126	2.4941	3.0536		1.7709
H18	4.2020	2.7858	2.5973	2.0626	1.1020	2.1602	3.5808	4.8851	4.4239	4.7635	2.5627	3.1089	2.4126	2.9957	3.0536	2.4941	1.7709

picture of Butane, 1-methoxy- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	112.807	C1	C2	H11	109.436
C1	C2	H12	109.436	C2	C1	H8	111.588
C2	C1	H9	111.259	C2	C1	H10	111.259
C2	C6	C5	113.049	C2	C6	H15	110.156
C2	C6	H16	110.156	C3	O4	C5	112.594
O4	C3	H7	107.421	O4	C3	H13	111.735
O4	C3	H14	111.735	O4	C5	C6	108.871
O4	C5	H17	110.087	O4	C5	H18	110.087
C5	C6	H15	108.449	C5	C6	H16	108.449
C6	C2	H11	109.522	C6	C2	H12	109.522
C6	C5	H17	110.432	C6	C5	H18	110.432
H7	C3	H13	108.825	H7	C3	H14	108.825
H8	C1	H9	107.574	H8	C1	H10	107.574
H9	C1	H10	107.377	H11	C2	H12	105.882
H13	C3	H14	108.228	H15	C6	H16	106.337
H17	C5	H18	106.923

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.653
2	C	-0.445
3	C	-0.455
4	O	-0.334
5	C	-0.189
6	C	-0.463
7	H	0.223
8	H	0.223
9	H	0.221
10	H	0.221
11	H	0.215
12	H	0.215
13	H	0.196
14	H	0.196
15	H	0.225
16	H	0.225
17	H	0.189
18	H	0.189

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

	x	y	z	Total
	0.939	-0.690	0.000	1.165
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.375	1.148	0.000
y	1.148	-36.773	0.000
z	0.000	0.000	-39.546

Traceless
	x	y	z
x	-3.216	1.148	0.000
y	1.148	3.688	0.000
z	0.000	0.000	-0.473

Polar
3z²-r²	-0.945
x²-y²	-4.603
xy	1.148
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	291.816
(<r²>)^1/2	17.083

All results from a given calculation for C₅H₁₂O (Butane, 1-methoxy-)

using model chemistry: mPW1PW91/6-311G*

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 (Butane, 1-methoxy-)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for C₅H₁₂O (Butane, 1-methoxy-)