CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-272.684799
Energy at 298.15K	-272.698139
HF Energy	-272.684799
Nuclear repulsion energy	248.676814

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 HSEh1PBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3013	28.33
2	A'	3140	2998	36.23
3	A'	3060	2921	52.30
4	A'	3054	2916	22.21
5	A'	3041	2904	24.88
6	A'	2997	2862	88.41
7	A'	2971	2837	43.73
8	A'	1529	1460	3.02
9	A'	1511	1442	3.66
10	A'	1504	1436	14.93
11	A'	1496	1429	0.74
12	A'	1492	1424	0.09
13	A'	1478	1411	0.32
14	A'	1434	1369	26.58
15	A'	1416	1352	3.19
16	A'	1388	1325	2.00
17	A'	1293	1235	3.69
18	A'	1233	1178	68.90
19	A'	1194	1140	126.74
20	A'	1139	1087	9.77
21	A'	1093	1044	1.12
22	A'	1058	1010	2.51
23	A'	1002	956	23.92
24	A'	916	875	6.43
25	A'	491	469	1.04
26	A'	386	368	3.11
27	A'	314	300	0.85
28	A'	138	132	0.99
29	A"	3134	2992	56.32
30	A"	3111	2970	32.00
31	A"	3076	2937	5.73
32	A"	3051	2913	58.16
33	A"	3005	2869	61.51
34	A"	1500	1433	9.82
35	A"	1488	1421	8.77
36	A"	1324	1264	0.05
37	A"	1313	1254	0.01
38	A"	1253	1197	2.89
39	A"	1198	1144	6.52
40	A"	1172	1119	0.11
41	A"	953	910	0.00
42	A"	816	779	0.63
43	A"	745	711	2.87
44	A"	251	240	0.71
45	A"	230	219	3.17
46	A"	139	132	1.67
47	A"	97	93	1.50
48	A"	74	71	1.18

Unscaled Zero Point Vibrational Energy (zpe) 36425.1 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 34778.6 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 HSEh1PBE/6-31+G**

A	B	C
0.55100	0.04046	0.03907

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.482	2.766	0.000
C2	1.428	1.243	0.000
C3	-1.550	-2.613	0.000
O4	-1.407	-1.217	0.000
C5	-0.058	-0.808	0.000
C6	0.000	0.706	0.000
H7	-2.620	-2.832	0.000
H8	2.514	3.132	0.000
H9	0.982	3.179	0.884
H10	0.982	3.179	-0.884
H11	1.964	0.858	0.878
H12	1.964	0.858	-0.878
H13	-1.093	-3.067	0.893
H14	-1.093	-3.067	-0.893
H15	-0.541	1.077	-0.880
H16	-0.541	1.077	0.880
H17	0.459	-1.212	-0.888
H18	0.459	-1.212	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		1.5241	6.1753	4.9205	3.8921	2.5385	6.9406	1.0946	1.0957	1.0957	2.1551	2.1551	6.4390	6.4390	2.7789	2.7789	4.2031	4.2031
C2	1.5241		4.8722	3.7530	2.5328	1.5256	5.7439	2.1785	2.1737	2.1737	1.0986	1.0986	5.0726	5.0726	2.1628	2.1628	2.7852	2.7852
C3	6.1753	4.8722		1.4039	2.3420	3.6629	1.0923	7.0370	6.3829	6.3829	5.0170	5.0170	1.1015	1.1015	3.9254	3.9254	2.6054	2.6054
O4	4.9205	3.7530	1.4039		1.4094	2.3820	2.0203	5.8549	5.0802	5.0802	4.0545	4.0545	2.0788	2.0788	2.6045	2.6045	2.0665	2.0665
C5	3.8921	2.5328	2.3420	1.4094		1.5148	3.2652	4.7049	4.2140	4.2140	2.7633	2.7633	2.6407	2.6407	2.1355	2.1355	1.1045	1.1045
C6	2.5385	1.5256	3.6629	2.3820	1.5148		4.4022	3.4938	2.8041	2.8041	2.1570	2.1570	4.0283	4.0283	1.0975	1.0975	2.1630	2.1630
H7	6.9406	5.7439	1.0923	2.0203	3.2652	4.4022		7.8693	7.0633	7.0633	5.9502	5.9502	1.7849	1.7849	4.5140	4.5140	3.5908	3.5908
H8	1.0946	2.1785	7.0370	5.8549	4.7049	3.4938	7.8693		1.7689	1.7689	2.4983	2.4983	7.2273	7.2273	3.7855	3.7855	4.8869	4.8869
H9	1.0957	2.1737	6.3829	5.0802	4.2140	2.8041	7.0633	1.7689		1.7671	2.5198	3.0744	6.5818	6.8174	3.1382	2.5960	4.7640	4.4222
H10	1.0957	2.1737	6.3829	5.0802	4.2140	2.8041	7.0633	1.7689	1.7671		3.0744	2.5198	6.8174	6.5818	2.5960	3.1382	4.4222	4.7640
H11	2.1551	1.0986	5.0170	4.0545	2.7633	2.1570	5.9502	2.4983	2.5198	3.0744		1.7558	4.9754	5.2813	3.0682	2.5149	3.1100	2.5598
H12	2.1551	1.0986	5.0170	4.0545	2.7633	2.1570	5.9502	2.4983	3.0744	2.5198	1.7558		5.2813	4.9754	2.5149	3.0682	2.5598	3.1100
H13	6.4390	5.0726	1.1015	2.0788	2.6407	4.0283	1.7849	7.2273	6.5818	6.8174	4.9754	5.2813		1.7867	4.5412	4.1807	3.0039	2.4185
H14	6.4390	5.0726	1.1015	2.0788	2.6407	4.0283	1.7849	7.2273	6.8174	6.5818	5.2813	4.9754	1.7867		4.1807	4.5412	2.4185	3.0039
H15	2.7789	2.1628	3.9254	2.6045	2.1355	1.0975	4.5140	3.7855	3.1382	2.5960	3.0682	2.5149	4.5412	4.1807		1.7594	2.4982	3.0606
H16	2.7789	2.1628	3.9254	2.6045	2.1355	1.0975	4.5140	3.7855	2.5960	3.1382	2.5149	3.0682	4.1807	4.5412	1.7594		3.0606	2.4982
H17	4.2031	2.7852	2.6054	2.0665	1.1045	2.1630	3.5908	4.8869	4.7640	4.4222	3.1100	2.5598	3.0039	2.4185	2.4982	3.0606		1.7768
H18	4.2031	2.7852	2.6054	2.0665	1.1045	2.1630	3.5908	4.8869	4.4222	4.7640	2.5598	3.1100	2.4185	3.0039	3.0606	2.4982	1.7768

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	112.689	C1	C2	H11	109.441
C1	C2	H12	109.441	C2	C1	H8	111.544
C2	C1	H9	111.089	C2	C1	H10	111.089
C2	C6	C5	112.825	C2	C6	H15	110.008
C2	C6	H16	110.008	C3	O4	C5	112.706
O4	C3	H7	107.412	O4	C3	H13	111.577
O4	C3	H14	111.577	O4	C5	C6	109.042
O4	C5	H17	109.990	O4	C5	H18	109.990
C5	C6	H15	108.615	C5	C6	H16	108.615
C6	C2	H11	109.484	C6	C2	H12	109.484
C6	C5	H17	110.357	C6	C5	H18	110.357
H7	C3	H13	108.907	H7	C3	H14	108.907
H8	C1	H9	107.724	H8	C1	H10	107.724
H9	C1	H10	107.487	H11	C2	H12	106.088
H13	C3	H14	108.397	H15	C6	H16	106.558
H17	C5	H18	107.089

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.677
2	C	-0.176
3	C	-0.165
4	O	-0.305
5	C	-0.162
6	C	-0.376
7	H	0.160
8	H	0.164
9	H	0.165
10	H	0.165
11	H	0.159
12	H	0.159
13	H	0.138
14	H	0.138
15	H	0.172
16	H	0.172
17	H	0.133
18	H	0.133

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

	x	y	z	Total
	1.072	-0.700	0.000	1.280
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.000	1.237	0.000
y	1.237	-36.711	0.000
z	0.000	0.000	-39.872

Traceless
	x	y	z
x	-3.709	1.237	0.000
y	1.237	4.225	0.000
z	0.000	0.000	-0.516

Polar
3z²-r²	-1.033
x²-y²	-5.289
xy	1.237
xz	0.000
yz	0.000

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

	x	y	z
x	9.639	1.187	0.000
y	1.187	10.951	0.000
z	0.000	0.000	8.469

<r²> (average value of r²) Å²

<r²>	292.916
(<r²>)^1/2	17.115

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31+G**

States and conformations

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