CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31+G**

	hartrees
Energy at 0K	-272.622205
Energy at 298.15K	-272.635338
Nuclear repulsion energy	246.626708

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 PBEPBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3068	3033	27.43
2	A'	3053	3018	35.95
3	A'	2974	2940	61.95
4	A'	2970	2936	17.97
5	A'	2955	2921	22.51
6	A'	2903	2870	96.29
7	A'	2874	2842	47.45
8	A'	1477	1461	2.85
9	A'	1463	1447	3.49
10	A'	1455	1438	13.77
11	A'	1448	1432	1.19
12	A'	1444	1428	0.21
13	A'	1424	1407	0.01
14	A'	1374	1359	22.03
15	A'	1364	1349	6.19
16	A'	1336	1320	0.49
17	A'	1247	1233	1.89
18	A'	1178	1165	24.40
19	A'	1125	1112	144.87
20	A'	1096	1083	23.24
21	A'	1055	1043	1.28
22	A'	1017	1005	1.57
23	A'	950	939	22.79
24	A'	884	874	7.69
25	A'	475	470	0.95
26	A'	372	368	3.15
27	A'	304	300	0.80
28	A'	133	131	0.92
29	A"	3047	3012	53.28
30	A"	3021	2987	33.60
31	A"	2987	2953	5.59
32	A"	2950	2917	60.62
33	A"	2905	2872	68.38
34	A"	1454	1437	9.91
35	A"	1435	1419	8.41
36	A"	1280	1265	0.08
37	A"	1266	1251	0.00
38	A"	1208	1194	2.25
39	A"	1154	1141	6.09
40	A"	1128	1115	0.10
41	A"	923	912	0.00
42	A"	791	782	0.61
43	A"	725	717	3.09
44	A"	242	240	0.89
45	A"	225	223	2.53
46	A"	135	133	1.59
47	A"	90	89	1.47
48	A"	71	70	0.98

Unscaled Zero Point Vibrational Energy (zpe) 35226.5 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 34824.9 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 PBEPBE/6-31+G**

A	B	C
0.54133	0.03982	0.03845

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

Geometric Data calculated at PBEPBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.497	2.786	0.000
C2	1.437	1.253	0.000
C3	-1.558	-2.637	0.000
O4	-1.424	-1.224	0.000
C5	-0.059	-0.812	0.000
C6	0.000	0.712	0.000
H7	-2.636	-2.860	0.000
H8	2.538	3.150	0.000
H9	0.995	3.204	0.890
H10	0.995	3.204	-0.890
H11	1.978	0.864	0.884
H12	1.978	0.864	-0.884
H13	-1.095	-3.093	0.901
H14	-1.095	-3.093	-0.901
H15	-0.545	1.087	-0.886
H16	-0.545	1.087	0.886
H17	0.462	-1.221	-0.896
H18	0.462	-1.221	0.896

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5341	6.2249	4.9613	3.9200	2.5584	6.9972	1.1027	1.1039	1.1039	2.1697	2.1697	6.4880	6.4880	2.8006	2.8006	4.2345	4.2345
C2	1.5341		4.9103	3.7850	2.5501	1.5361	5.7889	2.1931	2.1894	2.1894	1.1069	1.1069	5.1102	5.1102	2.1777	2.1777	2.8064	2.8064
C3	6.2249	4.9103		1.4198	2.3625	3.6937	1.1005	7.0905	6.4370	6.4370	5.0542	5.0542	1.1106	1.1106	3.9598	3.9598	2.6247	2.6247
O4	4.9613	3.7850	1.4198		1.4265	2.4030	2.0359	5.9019	5.1238	5.1238	4.0885	4.0885	2.1008	2.1008	2.6262	2.6262	2.0880	2.0880
C5	3.9200	2.5501	2.3625	1.4265		1.5246	3.2920	4.7372	4.2463	4.2463	2.7816	2.7816	2.6624	2.6624	2.1507	2.1507	1.1138	1.1138
C6	2.5584	1.5361	3.6937	2.4030	1.5246		4.4390	3.5197	2.8276	2.8276	2.1718	2.1718	4.0601	4.0601	1.1058	1.1058	2.1794	2.1794
H7	6.9972	5.7889	1.1005	2.0359	3.2920	4.4390		7.9305	7.1240	7.1240	5.9948	5.9948	1.8001	1.8001	4.5534	4.5534	3.6173	3.6173
H8	1.1027	2.1931	7.0905	5.9019	4.7372	3.5197	7.9305		1.7818	1.7818	2.5145	2.5145	7.2792	7.2792	3.8141	3.8141	4.9215	4.9215
H9	1.1039	2.1894	6.4370	5.1238	4.2463	2.8276	7.1240	1.7818		1.7800	2.5379	3.0966	6.6349	6.8723	3.1640	2.6183	4.8015	4.4570
H10	1.1039	2.1894	6.4370	5.1238	4.2463	2.8276	7.1240	1.7818	1.7800		3.0966	2.5379	6.8723	6.6349	2.6183	3.1640	4.4570	4.8015
H11	2.1697	1.1069	5.0542	4.0885	2.7816	2.1718	5.9948	2.5145	2.5379	3.0966		1.7685	5.0100	5.3184	3.0898	2.5322	3.1328	2.5779
H12	2.1697	1.1069	5.0542	4.0885	2.7816	2.1718	5.9948	2.5145	3.0966	2.5379	1.7685		5.3184	5.0100	2.5322	3.0898	2.5779	3.1328
H13	6.4880	5.1102	1.1106	2.1008	2.6624	4.0601	1.8001	7.2792	6.6349	6.8723	5.0100	5.3184		1.8015	4.5786	4.2155	3.0258	2.4347
H14	6.4880	5.1102	1.1106	2.1008	2.6624	4.0601	1.8001	7.2792	6.8723	6.6349	5.3184	5.0100	1.8015		4.2155	4.5786	2.4347	3.0258
H15	2.8006	2.1777	3.9598	2.6262	2.1507	1.1058	4.5534	3.8141	3.1640	2.6183	3.0898	2.5322	4.5786	4.2155		1.7727	2.5172	3.0843
H16	2.8006	2.1777	3.9598	2.6262	2.1507	1.1058	4.5534	3.8141	2.6183	3.1640	2.5322	3.0898	4.2155	4.5786	1.7727		3.0843	2.5172
H17	4.2345	2.8064	2.6247	2.0880	1.1138	2.1794	3.6173	4.9215	4.8015	4.4570	3.1328	2.5779	3.0258	2.4347	2.5172	3.0843		1.7918
H18	4.2345	2.8064	2.6247	2.0880	1.1138	2.1794	3.6173	4.9215	4.4570	4.8015	2.5779	3.1328	2.4347	3.0258	3.0843	2.5172	1.7918

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	112.875	C1	C2	H11	109.413
C1	C2	H12	109.413	C2	C1	H8	111.508
C2	C1	H9	111.138	C2	C1	H10	111.138
C2	C6	C5	112.852	C2	C6	H15	109.959
C2	C6	H16	109.959	C3	O4	C5	112.195
O4	C3	H7	107.082	O4	C3	H13	111.655
O4	C3	H14	111.655	O4	C5	C6	108.985
O4	C5	H17	109.948	O4	C5	H18	109.948
C5	C6	H15	108.653	C5	C6	H16	108.653
C6	C2	H11	109.437	C6	C2	H12	109.437
C6	C5	H17	110.422	C6	C5	H18	110.422
H7	C3	H13	108.999	H7	C3	H14	108.999
H8	C1	H9	107.702	H8	C1	H10	107.702
H9	C1	H10	107.465	H11	C2	H12	106.037
H13	C3	H14	108.391	H15	C6	H16	106.555
H17	C5	H18	107.101

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.726
2	C	-0.154
3	C	-0.199
4	O	-0.261
5	C	-0.226
6	C	-0.349
7	H	0.164
8	H	0.168
9	H	0.171
10	H	0.171
11	H	0.164
12	H	0.164
13	H	0.144
14	H	0.144
15	H	0.175
16	H	0.175
17	H	0.138
18	H	0.138

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

	x	y	z	Total
	1.046	-0.639	0.000	1.226
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	10.238	1.348	0.000
y	1.348	11.784	0.000
z	0.000	0.000	8.865

<r²> (average value of r²) Å²

<r²>	297.544
(<r²>)^1/2	17.249

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

using model chemistry: PBEPBE/6-31+G**

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: PBEPBE/6-31+G**

States and conformations

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