CCCBDB calculation results Page

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

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-272.908057
Energy at 298.15K	-272.921209
HF Energy	-272.908057
Nuclear repulsion energy	247.544106

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3058	3012	33.79
2	A'	3043	2996	45.09
3	A'	2976	2931	68.16
4	A'	2971	2925	20.14
5	A'	2958	2912	21.81
6	A'	2908	2863	100.95
7	A'	2885	2840	43.38
8	A'	1493	1470	3.01
9	A'	1480	1457	1.71
10	A'	1471	1448	9.17
11	A'	1465	1443	0.79
12	A'	1459	1437	0.33
13	A'	1441	1419	0.11
14	A'	1390	1369	17.59
15	A'	1380	1358	6.08
16	A'	1357	1336	0.05
17	A'	1274	1254	2.62
18	A'	1191	1173	16.74
19	A'	1115	1098	54.98
20	A'	1093	1076	141.52
21	A'	1046	1030	1.14
22	A'	1007	992	2.34
23	A'	945	930	20.00
24	A'	883	869	8.71
25	A'	482	475	0.91
26	A'	374	368	3.01
27	A'	307	303	0.68
28	A'	132	130	0.77
29	A"	3038	2991	77.22
30	A"	3017	2971	28.98
31	A"	2982	2936	4.69
32	A"	2946	2901	66.37
33	A"	2909	2864	65.51
34	A"	1469	1447	6.48
35	A"	1453	1430	5.99
36	A"	1303	1283	0.07
37	A"	1289	1269	0.00
38	A"	1227	1208	1.81
39	A"	1169	1151	5.40
40	A"	1143	1125	0.45
41	A"	938	924	0.01
42	A"	801	788	0.44
43	A"	729	718	2.53
44	A"	236	233	0.59
45	A"	217	213	2.14
46	A"	128	126	1.34
47	A"	86	84	1.03
48	A"	64	63	0.74

Unscaled Zero Point Vibrational Energy (zpe) 35360.6 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 34819.6 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 B97D3/aug-cc-pVTZ

A	B	C
0.54700	0.04004	0.03866

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.506	2.771	0.000
C2	1.438	1.243	0.000
C3	-1.561	-2.628	0.000
O4	-1.427	-1.217	0.000
C5	-0.064	-0.804	0.000
C6	0.000	0.715	0.000
H7	-2.631	-2.851	0.000
H8	2.542	3.126	0.000
H9	1.009	3.186	0.884
H10	1.009	3.186	-0.884
H11	1.970	0.852	0.878
H12	1.970	0.852	-0.878
H13	-1.099	-3.078	0.894
H14	-1.099	-3.078	-0.894
H15	-0.536	1.092	-0.880
H16	-0.536	1.092	0.880
H17	0.451	-1.210	-0.889
H18	0.451	-1.210	0.889

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5300	6.2095	4.9504	3.9041	2.5487	6.9804	1.0949	1.0959	1.0959	2.1608	2.1608	6.4646	6.4646	2.7861	2.7861	4.2136	4.2136
C2	1.5300		4.8965	3.7756	2.5380	1.5316	5.7719	2.1831	2.1778	2.1778	1.0983	1.0983	5.0889	5.0889	2.1660	2.1660	2.7894	2.7894
C3	6.2095	4.8965		1.4171	2.3603	3.6894	1.0928	7.0670	6.4179	6.4179	5.0346	5.0346	1.1025	1.1025	3.9579	3.9579	2.6171	2.6171
O4	4.9504	3.7756	1.4171		1.4241	2.4017	2.0300	5.8831	5.1090	5.1090	4.0726	4.0726	2.0899	2.0899	2.6270	2.6270	2.0773	2.0773
C5	3.9041	2.5380	2.3603	1.4241		1.5197	3.2839	4.7149	4.2248	4.2248	2.7651	2.7651	2.6536	2.6536	2.1425	2.1425	1.1048	1.1048
C6	2.5487	1.5316	3.6894	2.4017	1.5197		4.4317	3.5035	2.8118	2.8118	2.1607	2.1607	4.0484	4.0484	1.0972	1.0972	2.1679	2.1679
H7	6.9804	5.7719	1.0928	2.0300	3.2839	4.4317		7.9048	7.1049	7.1049	5.9708	5.9708	1.7885	1.7885	4.5514	4.5514	3.6030	3.6030
H8	1.0949	2.1831	7.0670	5.8831	4.7149	3.5035	7.9048		1.7707	1.7707	2.5039	2.5039	7.2482	7.2482	3.7924	3.7924	4.8954	4.8954
H9	1.0959	2.1778	6.4179	5.1090	4.2248	2.8118	7.1049	1.7707		1.7681	2.5242	3.0784	6.6088	6.8438	3.1436	2.6020	4.7731	4.4317
H10	1.0959	2.1778	6.4179	5.1090	4.2248	2.8118	7.1049	1.7707	1.7681		3.0784	2.5242	6.8438	6.6088	2.6020	3.1436	4.4317	4.7731
H11	2.1608	1.0983	5.0346	4.0726	2.7651	2.1607	5.9708	2.5039	2.5242	3.0784		1.7561	4.9855	5.2911	3.0699	2.5166	3.1113	2.5610
H12	2.1608	1.0983	5.0346	4.0726	2.7651	2.1607	5.9708	2.5039	3.0784	2.5242	1.7561		5.2911	4.9855	2.5166	3.0699	2.5610	3.1113
H13	6.4646	5.0889	1.1025	2.0899	2.6536	4.0484	1.7885	7.2482	6.6088	6.8438	4.9855	5.2911		1.7880	4.5662	4.2075	3.0111	2.4266
H14	6.4646	5.0889	1.1025	2.0899	2.6536	4.0484	1.7885	7.2482	6.8438	6.6088	5.2911	4.9855	1.7880		4.2075	4.5662	2.4266	3.0111
H15	2.7861	2.1660	3.9579	2.6270	2.1425	1.0972	4.5514	3.7924	3.1436	2.6020	3.0699	2.5166	4.5662	4.2075		1.7602	2.5049	3.0665
H16	2.7861	2.1660	3.9579	2.6270	2.1425	1.0972	4.5514	3.7924	2.6020	3.1436	2.5166	3.0699	4.2075	4.5662	1.7602		3.0665	2.5049
H17	4.2136	2.7894	2.6171	2.0773	1.1048	2.1679	3.6030	4.8954	4.7731	4.4317	3.1113	2.5610	3.0111	2.4266	2.5049	3.0665		1.7776
H18	4.2136	2.7894	2.6171	2.0773	1.1048	2.1679	3.6030	4.8954	4.4317	4.7731	2.5610	3.1113	2.4266	3.0111	3.0665	2.5049	1.7776

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	112.711	C1	C2	H11	109.497
C1	C2	H12	109.497	C2	C1	H8	111.467
C2	C1	H9	110.984	C2	C1	H10	110.984
C2	C6	C5	112.563	C2	C6	H15	109.868
C2	C6	H16	109.868	C3	O4	C5	112.346
O4	C3	H7	107.249	O4	C3	H13	111.477
O4	C3	H14	111.477	O4	C5	C6	109.296
O4	C5	H17	109.813	O4	C5	H18	109.813
C5	C6	H15	108.842	C5	C6	H16	108.842
C6	C2	H11	109.385	C6	C2	H12	109.385
C6	C5	H17	110.387	C6	C5	H18	110.387
H7	C3	H13	109.113	H7	C3	H14	109.113
H8	C1	H9	107.849	H8	C1	H10	107.849
H9	C1	H10	107.541	H11	C2	H12	106.153
H13	C3	H14	108.365	H15	C6	H16	106.676
H17	C5	H18	107.121

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.587
2	C	-0.073
3	C	-0.508
4	O	-0.524
5	C	-0.043
6	C	0.111
7	H	0.146
8	H	0.111
9	H	0.140
10	H	0.140
11	H	0.098
12	H	0.098
13	H	0.193
14	H	0.193
15	H	0.104
16	H	0.104
17	H	0.149
18	H	0.149

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

	x	y	z	Total
	0.960	-0.536	0.000	1.099
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.978	1.028	0.000
y	1.028	-37.753	0.000
z	0.000	0.000	-39.934

Traceless
	x	y	z
x	-3.134	1.028	0.000
y	1.028	3.203	0.000
z	0.000	0.000	-0.069

Polar
3z²-r²	-0.137
x²-y²	-4.225
xy	1.028
xz	0.000
yz	0.000

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

	x	y	z
x	10.946	1.530	0.000
y	1.530	12.795	0.000
z	0.000	0.000	9.478

<r²> (average value of r²) Å²

<r²>	295.741
(<r²>)^1/2	17.197

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

using model chemistry: B97D3/aug-cc-pVTZ

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: B97D3/aug-cc-pVTZ

States and conformations

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