CCCBDB calculation results Page

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

Energy calculated at BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-272.848954
Energy at 298.15K	-272.862016
Nuclear repulsion energy	245.186368

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3044	3038	29.30
2	A'	3020	3014	43.03
3	A'	2957	2951	61.36
4	A'	2950	2944	20.90
5	A'	2939	2934	22.66
6	A'	2889	2883	96.15
7	A'	2867	2862	41.49
8	A'	1459	1456	3.19
9	A'	1447	1444	1.66
10	A'	1435	1432	3.31
11	A'	1432	1429	5.41
12	A'	1428	1426	0.53
13	A'	1403	1400	0.15
14	A'	1358	1355	15.36
15	A'	1349	1347	6.94
16	A'	1324	1322	0.08
17	A'	1241	1239	2.65
18	A'	1166	1164	13.64
19	A'	1091	1089	28.14
20	A'	1064	1062	149.49
21	A'	1032	1030	0.85
22	A'	992	990	3.11
23	A'	919	917	17.80
24	A'	867	865	10.07
25	A'	475	474	0.90
26	A'	367	366	3.06
27	A'	305	304	0.63
28	A'	135	135	0.78
29	A"	3015	3009	78.24
30	A"	2997	2991	25.73
31	A"	2963	2958	4.76
32	A"	2930	2924	62.56
33	A"	2894	2889	61.97
34	A"	1435	1432	6.13
35	A"	1415	1413	6.16
36	A"	1272	1270	0.09
37	A"	1259	1257	0.00
38	A"	1199	1197	1.68
39	A"	1145	1143	4.80
40	A"	1116	1114	0.66
41	A"	919	917	0.01
42	A"	787	786	0.36
43	A"	715	714	2.07
44	A"	231	231	0.43
45	A"	211	211	2.32
46	A"	127	127	1.40
47	A"	84	84	1.10
48	A"	69	69	0.88

Unscaled Zero Point Vibrational Energy (zpe) 34869.2 cm^-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 34802.9 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 BLYP/aug-cc-pVDZ

A	B	C
0.53701	0.03928	0.03793

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.502	2.807	0.000
C2	1.445	1.265	0.000
C3	-1.569	-2.660	0.000
O4	-1.431	-1.234	0.000
C5	-0.052	-0.815	0.000
C6	0.000	0.716	0.000
H7	-2.651	-2.877	0.000
H8	2.546	3.169	0.000
H9	0.999	3.225	0.893
H10	0.999	3.225	-0.893
H11	1.986	0.879	0.887
H12	1.986	0.879	-0.887
H13	-1.104	-3.113	0.904
H14	-1.104	-3.113	-0.904
H15	-0.544	1.090	-0.889
H16	-0.544	1.090	0.889
H17	0.463	-1.226	-0.899
H18	0.463	-1.226	0.899

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5433	6.2708	4.9932	3.9419	2.5745	7.0389	1.1057	1.1067	1.1067	2.1773	2.1773	6.5312	6.5312	2.8155	2.8155	4.2610	4.2610
C2	1.5433		4.9488	3.8097	2.5630	1.5455	5.8244	2.1997	2.1992	2.1992	1.1086	1.1086	5.1460	5.1460	2.1858	2.1858	2.8245	2.8245
C3	6.2708	4.9488		1.4326	2.3884	3.7231	1.1028	7.1356	6.4826	6.4826	5.0941	5.0941	1.1125	1.1125	3.9877	3.9877	2.6447	2.6447
O4	4.9932	3.8097	1.4326		1.4406	2.4188	2.0458	5.9334	5.1559	5.1559	4.1140	4.1140	2.1101	2.1101	2.6413	2.6413	2.0963	2.0963
C5	3.9419	2.5630	2.3884	1.4406		1.5324	3.3165	4.7569	4.2691	4.2691	2.7948	2.7948	2.6837	2.6837	2.1591	2.1591	1.1145	1.1145
C6	2.5745	1.5455	3.7231	2.4188	1.5324		4.4646	3.5357	2.8441	2.8441	2.1811	2.1811	4.0863	4.0863	1.1074	1.1074	2.1898	2.1898
H7	7.0389	5.8244	1.1028	2.0458	3.3165	4.4646		7.9722	7.1653	7.1653	6.0321	6.0321	1.8065	1.8065	4.5778	4.5778	3.6368	3.6368
H8	1.1057	2.1997	7.1356	5.9334	4.7569	3.5357	7.9722		1.7876	1.7876	2.5191	2.5191	7.3217	7.3217	3.8299	3.8299	4.9463	4.9463
H9	1.1067	2.1992	6.4826	5.1559	4.2691	2.8441	7.1653	1.7876		1.7869	2.5450	3.1059	6.6775	6.9151	3.1808	2.6345	4.8279	4.4831
H10	1.1067	2.1992	6.4826	5.1559	4.2691	2.8441	7.1653	1.7876	1.7869		3.1059	2.5450	6.9151	6.6775	2.6345	3.1808	4.4831	4.8279
H11	2.1773	1.1086	5.0941	4.1140	2.7948	2.1811	6.0321	2.5191	2.5450	3.1059		1.7739	5.0482	5.3562	3.0987	2.5392	3.1524	2.5981
H12	2.1773	1.1086	5.0941	4.1140	2.7948	2.1811	6.0321	2.5191	3.1059	2.5450	1.7739		5.3562	5.0482	2.5392	3.0987	2.5981	3.1524
H13	6.5312	5.1460	1.1125	2.1101	2.6837	4.0863	1.8065	7.3217	6.6775	6.9151	5.0482	5.3562		1.8070	4.6031	4.2398	3.0437	2.4529
H14	6.5312	5.1460	1.1125	2.1101	2.6837	4.0863	1.8065	7.3217	6.9151	6.6775	5.3562	5.0482	1.8070		4.2398	4.6031	2.4529	3.0437
H15	2.8155	2.1858	3.9877	2.6413	2.1591	1.1074	4.5778	3.8299	3.1808	2.6345	3.0987	2.5392	4.6031	4.2398		1.7780	2.5258	3.0943
H16	2.8155	2.1858	3.9877	2.6413	2.1591	1.1074	4.5778	3.8299	2.6345	3.1808	2.5392	3.0987	4.2398	4.6031	1.7780		3.0943	2.5258
H17	4.2610	2.8245	2.6447	2.0963	1.1145	2.1898	3.6368	4.9463	4.8279	4.4831	3.1524	2.5981	3.0437	2.4529	2.5258	3.0943		1.7970
H18	4.2610	2.8245	2.6447	2.0963	1.1145	2.1898	3.6368	4.9463	4.4831	4.8279	2.5981	3.1524	2.4529	3.0437	3.0943	2.5258	1.7970

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	112.920	C1	C2	H11	109.284
C1	C2	H12	109.284	C2	C1	H8	111.203
C2	C1	H9	111.101	C2	C1	H10	111.101
C2	C6	C5	112.761	C2	C6	H15	109.864
C2	C6	H16	109.864	C3	O4	C5	112.458
O4	C3	H7	106.865	O4	C3	H13	111.390
O4	C3	H14	111.390	O4	C5	C6	108.859
O4	C5	H17	109.596	O4	C5	H18	109.596
C5	C6	H15	108.684	C5	C6	H16	108.684
C6	C2	H11	109.431	C6	C2	H12	109.431
C6	C5	H17	110.657	C6	C5	H18	110.657
H7	C3	H13	109.268	H7	C3	H14	109.268
H8	C1	H9	107.802	H8	C1	H10	107.802
H9	C1	H10	107.667	H11	C2	H12	106.273
H13	C3	H14	108.616	H15	C6	H16	106.796
H17	C5	H18	107.459

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.917
2	C	1.307
3	C	1.248
4	O	-0.430
5	C	1.250
6	C	1.088
7	H	-0.528
8	H	-0.348
9	H	-0.337
10	H	-0.337
11	H	-0.551
12	H	-0.551
13	H	-0.272
14	H	-0.272
15	H	-0.547
16	H	-0.547
17	H	-0.546
18	H	-0.546

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

	x	y	z	Total
	0.994	-0.559	0.000	1.140
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.844	1.072	0.000
y	1.072	-38.447	0.000
z	0.000	0.000	-40.744

Traceless
	x	y	z
x	-3.248	1.072	0.000
y	1.072	3.346	0.000
z	0.000	0.000	-0.098

Polar
3z²-r²	-0.197
x²-y²	-4.396
xy	1.072
xz	0.000
yz	0.000

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

	x	y	z
x	11.270	1.604	0.000
y	1.604	13.225	0.000
z	0.000	0.000	9.735

<r²> (average value of r²) Å²

<r²>	301.497
(<r²>)^1/2	17.364

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

using model chemistry: BLYP/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

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