CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-272.886651
Energy at 298.15K	-272.900086
HF Energy	-272.886651
Nuclear repulsion energy

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3000	35.63
2	A'	3151	2989	38.55
3	A'	3075	2916	46.42
4	A'	3070	2912	20.59
5	A'	3057	2900	24.82
6	A'	3003	2849	77.69
7	A'	2977	2823	39.04
8	A'	1573	1492	0.82
9	A'	1548	1469	3.84
10	A'	1544	1465	13.22
11	A'	1535	1456	0.66
12	A'	1530	1451	0.17
13	A'	1523	1445	0.45
14	A'	1466	1390	36.12
15	A'	1451	1376	2.48
16	A'	1416	1343	1.57
17	A'	1317	1249	3.82
18	A'	1262	1197	72.10
19	A'	1215	1152	123.67
20	A'	1155	1095	7.80
21	A'	1096	1039	0.81
22	A'	1062	1008	3.51
23	A'	1020	968	20.98
24	A'	924	876	5.94
25	A'	505	479	1.26
26	A'	391	371	3.04
27	A'	324	307	0.70
28	A'	143	136	0.91
29	A"	3147	2985	62.07
30	A"	3124	2963	34.41
31	A"	3091	2932	6.25
32	A"	3052	2894	67.84
33	A"	3008	2853	71.29
34	A"	1535	1456	7.76
35	A"	1523	1445	6.58
36	A"	1347	1277	0.01
37	A"	1338	1269	0.03
38	A"	1278	1212	3.05
39	A"	1226	1163	6.09
40	A"	1200	1138	0.00
41	A"	973	923	0.00
42	A"	836	793	0.80
43	A"	759	720	2.80
44	A"	257	244	1.60
45	A"	241	229	2.35
46	A"	141	134	1.19
47	A"	101	95	1.28
48	A"	78	74	0.98

Unscaled Zero Point Vibrational Energy (zpe) 36874.3 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 34975.2 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/6-31G*

A	B	C
0.54970	0.04047	0.03907

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.493	2.763	0.000
C2	1.434	1.235	0.000
C3	-1.562	-2.602	0.000
O4	-1.408	-1.211	0.000
C5	-0.061	-0.813	0.000
C6	0.000	0.705	0.000
H7	-2.635	-2.810	0.000
H8	2.528	3.121	0.000
H9	0.994	3.175	0.885
H10	0.994	3.175	-0.885
H11	1.967	0.849	0.879
H12	1.967	0.849	-0.879
H13	-1.110	-3.065	0.892
H14	-1.110	-3.065	-0.892
H15	-0.538	1.077	-0.881
H16	-0.538	1.077	0.881
H17	0.460	-1.214	-0.888
H18	0.460	-1.214	0.888

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5287	6.1734	4.9200	3.8992	2.5422	6.9349	1.0951	1.0959	1.0959	2.1586	2.1586	6.4452	6.4452	2.7829	2.7829	4.2040	4.2040
C2	1.5287		4.8683	3.7501	2.5363	1.5291	5.7376	2.1795	2.1764	2.1764	1.0981	1.0981	5.0761	5.0761	2.1658	2.1658	2.7818	2.7818
C3	6.1734	4.8683		1.3993	2.3348	3.6572	1.0928	7.0336	6.3782	6.3782	5.0134	5.0134	1.1025	1.1025	3.9183	3.9183	2.6080	2.6080
O4	4.9200	3.7501	1.3993		1.4045	2.3779	2.0153	5.8527	5.0780	5.0780	4.0505	4.0505	2.0794	2.0794	2.6010	2.6010	2.0684	2.0684
C5	3.8992	2.5363	2.3348	1.4045		1.5198	3.2574	4.7094	4.2189	4.2189	2.7657	2.7657	2.6399	2.6399	2.1389	2.1389	1.1048	1.1048
C6	2.5422	1.5291	3.6572	2.3779	1.5198		4.3929	3.4963	2.8051	2.8051	2.1591	2.1591	4.0307	4.0307	1.0970	1.0970	2.1644	2.1644
H7	6.9349	5.7376	1.0928	2.0153	3.2574	4.3929		7.8628	7.0544	7.0544	5.9444	5.9444	1.7848	1.7848	4.5029	4.5029	3.5933	3.5933
H8	1.0951	2.1795	7.0336	5.8527	4.7094	3.4963	7.8628		1.7714	1.7714	2.4994	2.4994	7.2318	7.2318	3.7887	3.7887	4.8843	4.8843
H9	1.0959	2.1764	6.3782	5.0780	4.2189	2.8051	7.0544	1.7714		1.7700	2.5202	3.0764	6.5851	6.8208	3.1413	2.5979	4.7633	4.4211
H10	1.0959	2.1764	6.3782	5.0780	4.2189	2.8051	7.0544	1.7714	1.7700		3.0764	2.5202	6.8208	6.5851	2.5979	3.1413	4.4211	4.7633
H11	2.1586	1.0981	5.0134	4.0505	2.7657	2.1591	5.9444	2.4994	2.5202	3.0764		1.7588	4.9792	5.2850	3.0698	2.5149	3.1067	2.5551
H12	2.1586	1.0981	5.0134	4.0505	2.7657	2.1591	5.9444	2.4994	3.0764	2.5202	1.7588		5.2850	4.9792	2.5149	3.0698	2.5551	3.1067
H13	6.4452	5.0761	1.1025	2.0794	2.6399	4.0307	1.7848	7.2318	6.5851	6.8208	4.9792	5.2850		1.7849	4.5417	4.1811	3.0102	2.4274
H14	6.4452	5.0761	1.1025	2.0794	2.6399	4.0307	1.7848	7.2318	6.8208	6.5851	5.2850	4.9792	1.7849		4.1811	4.5417	2.4274	3.0102
H15	2.7829	2.1658	3.9183	2.6010	2.1389	1.0970	4.5029	3.7887	3.1413	2.5979	3.0698	2.5149	4.5417	4.1811		1.7620	2.4987	3.0614
H16	2.7829	2.1658	3.9183	2.6010	2.1389	1.0970	4.5029	3.7887	2.5979	3.1413	2.5149	3.0698	4.1811	4.5417	1.7620		3.0614	2.4987
H17	4.2040	2.7818	2.6080	2.0684	1.1048	2.1644	3.5933	4.8843	4.7633	4.4211	3.1067	2.5551	3.0102	2.4274	2.4987	3.0614		1.7757
H18	4.2040	2.7818	2.6080	2.0684	1.1048	2.1644	3.5933	4.8843	4.4211	4.7633	2.5551	3.1067	2.4274	3.0102	3.0614	2.4987	1.7757

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	112.485	C1	C2	H11	109.431
C1	C2	H12	109.431	C2	C1	H8	111.268
C2	C1	H9	110.962	C2	C1	H10	110.962
C2	C6	C5	112.585	C2	C6	H15	110.039
C2	C6	H16	110.039	C3	O4	C5	112.758
O4	C3	H7	107.298	O4	C3	H13	111.898
O4	C3	H14	111.898	O4	C5	C6	108.744
O4	C5	H17	110.460	O4	C5	H18	110.460
C5	C6	H15	108.569	C5	C6	H16	108.569
C6	C2	H11	109.446	C6	C2	H12	109.446
C6	C5	H17	110.106	C6	C5	H18	110.106
H7	C3	H13	108.787	H7	C3	H14	108.787
H8	C1	H9	107.896	H8	C1	H10	107.896
H9	C1	H10	107.707	H11	C2	H12	106.418
H13	C3	H14	108.094	H15	C6	H16	106.859
H17	C5	H18	106.960

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.493
2	C	-0.305
3	C	-0.235
4	O	-0.474
5	C	-0.030
6	C	-0.311
7	H	0.178
8	H	0.164
9	H	0.163
10	H	0.163
11	H	0.153
12	H	0.153
13	H	0.142
14	H	0.142
15	H	0.165
16	H	0.165
17	H	0.129
18	H	0.129

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

	x	y	z	Total
	0.947	-0.667	0.000	1.158
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.788	1.168	0.000
y	1.168	-35.919	0.000
z	0.000	0.000	-39.154

Traceless
	x	y	z
x	-3.251	1.168	0.000
y	1.168	4.052	0.000
z	0.000	0.000	-0.800

Polar
3z²-r²	-1.601
x²-y²	-4.869
xy	1.168
xz	0.000
yz	0.000

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

	x	y	z
x	8.586	1.185	0.000
y	1.185	9.641	0.000
z	0.000	0.000	7.747

<r²> (average value of r²) Å²

<r²>	292.303
(<r²>)^1/2	17.097

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

using model chemistry: wB97X-D/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 (Butane, 1-methoxy-)

using model chemistry: wB97X-D/6-31G*

States and conformations

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