CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-272.831292
Energy at 298.15K	-272.844443
Nuclear repulsion energy	245.586116

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 BLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3044	3021	36.97
2	A'	3033	3010	43.20
3	A'	2966	2943	55.89
4	A'	2960	2937	21.01
5	A'	2943	2920	21.44
6	A'	2891	2869	89.55
7	A'	2861	2839	40.48
8	A'	1508	1496	0.26
9	A'	1489	1478	1.32
10	A'	1480	1468	10.10
11	A'	1473	1462	1.36
12	A'	1466	1455	0.37
13	A'	1448	1437	2.15
14	A'	1392	1381	26.38
15	A'	1386	1375	11.01
16	A'	1353	1343	0.01
17	A'	1266	1257	4.44
18	A'	1186	1177	20.21
19	A'	1104	1096	48.61
20	A'	1090	1081	126.85
21	A'	1033	1025	0.93
22	A'	993	986	0.89
23	A'	937	930	17.68
24	A'	875	868	7.96
25	A'	475	471	1.07
26	A'	368	365	2.73
27	A'	303	301	0.63
28	A'	134	133	0.80
29	A"	3029	3006	68.29
30	A"	3003	2980	37.66
31	A"	2969	2946	7.04
32	A"	2926	2904	75.86
33	A"	2886	2863	68.59
34	A"	1477	1466	4.63
35	A"	1455	1444	3.66
36	A"	1295	1285	0.06
37	A"	1280	1270	0.01
38	A"	1221	1212	1.61
39	A"	1172	1163	4.99
40	A"	1139	1130	0.11
41	A"	934	927	0.00
42	A"	801	794	0.52
43	A"	733	728	2.86
44	A"	247	245	0.64
45	A"	228	227	2.07
46	A"	133	132	1.31
47	A"	98	97	1.27
48	A"	71	70	0.82

Unscaled Zero Point Vibrational Energy (zpe) 35276.0 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 35004.4 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 BLYP/6-31G**

A	B	C
0.53881	0.03938	0.03802

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.482	2.815	0.000
C2	1.439	1.273	0.000
C3	-1.560	-2.657	0.000
O4	-1.419	-1.237	0.000
C5	-0.046	-0.824	0.000
C6	0.000	0.710	0.000
H7	-2.638	-2.875	0.000
H8	2.519	3.188	0.000
H9	0.977	3.228	0.889
H10	0.977	3.228	-0.889
H11	1.983	0.891	0.883
H12	1.983	0.891	-0.883
H13	-1.101	-3.122	0.898
H14	-1.101	-3.122	-0.898
H15	-0.549	1.077	-0.885
H16	-0.549	1.077	0.885
H17	0.479	-1.229	-0.893
H18	0.479	-1.229	0.893

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5427	6.2610	4.9840	3.9464	2.5749	7.0248	1.1018	1.1027	1.1027	2.1758	2.1758	6.5367	6.5367	2.8163	2.8163	4.2606	4.2606
C2	1.5427		4.9435	3.8039	2.5689	1.5452	5.8156	2.1985	2.1967	2.1967	1.1056	1.1056	5.1548	5.1548	2.1850	2.1850	2.8240	2.8240
C3	6.2610	4.9435		1.4269	2.3780	3.7107	1.0999	7.1275	6.4703	6.4703	5.0914	5.0914	1.1100	1.1100	3.9684	3.9684	2.6453	2.6453
O4	4.9840	3.8039	1.4269		1.4343	2.4093	2.0410	5.9238	5.1453	5.1453	4.1093	4.1093	2.1116	2.1116	2.6259	2.6259	2.0982	2.0982
C5	3.9464	2.5689	2.3780	1.4343		1.5338	3.3054	4.7612	4.2722	4.2722	2.7993	2.7993	2.6837	2.6837	2.1559	2.1559	1.1125	1.1125
C6	2.5749	1.5452	3.7107	2.4093	1.5338		4.4503	3.5337	2.8440	2.8440	2.1786	2.1786	4.0865	4.0865	1.1044	1.1044	2.1872	2.1872
H7	7.0248	5.8156	1.0999	2.0410	3.3054	4.4503		7.9590	7.1486	7.1486	6.0261	6.0261	1.7969	1.7969	4.5562	4.5562	3.6367	3.6367
H8	1.1018	2.1985	7.1275	5.9238	4.7612	3.5337	7.9590		1.7801	1.7801	2.5185	2.5185	7.3297	7.3297	3.8280	3.8280	4.9457	4.9457
H9	1.1027	2.1967	6.4703	5.1453	4.2722	2.8440	7.1486	1.7801		1.7785	2.5445	3.1009	6.6815	6.9163	3.1789	2.6378	4.8254	4.4841
H10	1.1027	2.1967	6.4703	5.1453	4.2722	2.8440	7.1486	1.7801	1.7785		3.1009	2.5445	6.9163	6.6815	2.6378	3.1789	4.4841	4.8254
H11	2.1758	1.1056	5.0914	4.1093	2.7993	2.1786	6.0261	2.5185	2.5445	3.1009		1.7662	5.0613	5.3654	3.0943	2.5395	3.1477	2.5986
H12	2.1758	1.1056	5.0914	4.1093	2.7993	2.1786	6.0261	2.5185	3.1009	2.5445	1.7662		5.3654	5.0613	2.5395	3.0943	2.5986	3.1477
H13	6.5367	5.1548	1.1100	2.1116	2.6837	4.0865	1.7969	7.3297	6.6815	6.9163	5.0613	5.3654		1.7954	4.5948	4.2350	3.0481	2.4665
H14	6.5367	5.1548	1.1100	2.1116	2.6837	4.0865	1.7969	7.3297	6.9163	6.6815	5.3654	5.0613	1.7954		4.2350	4.5948	2.4665	3.0481
H15	2.8163	2.1850	3.9684	2.6259	2.1559	1.1044	4.5562	3.8280	3.1789	2.6378	3.0943	2.5395	4.5948	4.2350		1.7698	2.5244	3.0877
H16	2.8163	2.1850	3.9684	2.6259	2.1559	1.1044	4.5562	3.8280	2.6378	3.1789	2.5395	3.0943	4.2350	4.5948	1.7698		3.0877	2.5244
H17	4.2606	2.8240	2.6453	2.0982	1.1125	2.1872	3.6367	4.9457	4.8254	4.4841	3.1477	2.5986	3.0481	2.4665	2.5244	3.0877		1.7864
H18	4.2606	2.8240	2.6453	2.0982	1.1125	2.1872	3.6367	4.9457	4.4841	4.8254	2.5986	3.1477	2.4665	3.0481	3.0877	2.5244	1.7864

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	112.992	C1	C2	H11	109.370
C1	C2	H12	109.370	C2	C1	H8	111.383
C2	C1	H9	111.186	C2	C1	H10	111.186
C2	C6	C5	113.093	C2	C6	H15	109.995
C2	C6	H16	109.995	C3	O4	C5	112.425
O4	C3	H7	107.044	O4	C3	H13	112.079
O4	C3	H14	112.079	O4	C5	C6	108.484
O4	C5	H17	110.308	O4	C5	H18	110.308
C5	C6	H15	108.513	C5	C6	H16	108.513
C6	C2	H11	109.427	C6	C2	H12	109.427
C6	C5	H17	110.468	C6	C5	H18	110.468
H7	C3	H13	108.805	H7	C3	H14	108.805
H8	C1	H9	107.705	H8	C1	H10	107.705
H9	C1	H10	107.489	H11	C2	H12	106.017
H13	C3	H14	107.945	H15	C6	H16	106.502
H17	C5	H18	106.808

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.282
2	C	-0.148
3	C	-0.042
4	O	-0.447
5	C	0.090
6	C	-0.155
7	H	0.099
8	H	0.087
9	H	0.092
10	H	0.092
11	H	0.079
12	H	0.079
13	H	0.077
14	H	0.077
15	H	0.089
16	H	0.089
17	H	0.061
18	H	0.061

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

	x	y	z	Total
	0.885	-0.561	0.000	1.048
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.083	1.086	0.000
y	1.086	-36.494	0.000
z	0.000	0.000	-39.694

Traceless
	x	y	z
x	-2.989	1.086	0.000
y	1.086	3.895	0.000
z	0.000	0.000	-0.906

Polar
3z²-r²	-1.812
x²-y²	-4.589
xy	1.086
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>	299.884
(<r²>)^1/2	17.317

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

using model chemistry: BLYP/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: BLYP/6-31G**

States and conformations

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