CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-51.361178
Energy at 298.15K	-51.374280
Nuclear repulsion energy	140.846173

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 B3LYP/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3049	53.27
2	A'	3110	3012	85.32
3	A'	3048	2952	51.49
4	A'	3026	2930	31.83
5	A'	3017	2922	72.56
6	A'	2984	2890	118.06
7	A'	2966	2872	53.08
8	A'	1532	1484	5.43
9	A'	1520	1472	7.78
10	A'	1508	1461	3.73
11	A'	1504	1456	2.48
12	A'	1502	1455	7.76
13	A'	1473	1427	0.08
14	A'	1426	1381	7.67
15	A'	1420	1375	22.82
16	A'	1382	1339	0.13
17	A'	1305	1263	0.11
18	A'	1193	1155	15.53
19	A'	1133	1097	12.75
20	A'	1097	1062	108.01
21	A'	1083	1049	12.49
22	A'	1031	999	4.76
23	A'	926	897	6.67
24	A'	885	857	17.85
25	A'	467	452	1.94
26	A'	367	356	3.91
27	A'	299	290	1.39
28	A'	132	128	2.17
29	A"	3118	3020	211.26
30	A"	3103	3005	1.36
31	A"	3054	2958	15.28
32	A"	3052	2956	100.86
33	A"	3014	2919	68.83
34	A"	1510	1462	10.12
35	A"	1492	1444	9.36
36	A"	1315	1274	0.00
37	A"	1303	1262	0.17
38	A"	1236	1197	0.63
39	A"	1172	1135	5.08
40	A"	1140	1104	0.00
41	A"	953	923	0.21
42	A"	815	789	0.26
43	A"	745	721	7.72
44	A"	233	226	0.43
45	A"	210	203	4.32
46	A"	126	122	2.58
47	A"	87	84	3.64
48	A"	67	65	2.31

Unscaled Zero Point Vibrational Energy (zpe) 36115.5 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 34974.2 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 B3LYP/CEP-31G

A	B	C
0.52869	0.03862	0.03727

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.467	2.849	0.000
C2	1.449	1.294	0.000
C3	-1.586	-2.700	0.000
O4	-1.428	-1.249	0.000
C5	-0.025	-0.819	0.000
C6	0.000	0.724	0.000
H7	-2.667	-2.897	0.000
H8	2.499	3.242	0.000
H9	0.951	3.248	0.893
H10	0.951	3.248	-0.893
H11	1.996	0.919	0.888
H12	1.996	0.919	-0.888
H13	-1.128	-3.154	0.903
H14	-1.128	-3.154	-0.903
H15	-0.549	1.086	-0.888
H16	-0.549	1.086	0.888
H17	0.490	-1.221	-0.899
H18	0.490	-1.221	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		1.5557	6.3330	5.0173	3.9598	2.5826	7.0786	1.1046	1.1055	1.1055	2.1895	2.1895	6.6023	6.6023	2.8219	2.8219	4.2816	4.2816
C2	1.5557		5.0156	3.8397	2.5761	1.5573	5.8740	2.2128	2.2058	2.2058	1.1078	1.1078	5.2194	5.2194	2.1967	2.1967	2.8380	2.8380
C3	6.3330	5.0156		1.4595	2.4439	3.7725	1.0990	7.2099	6.5274	6.5274	5.1679	5.1679	1.1096	1.1096	4.0237	4.0237	2.7022	2.7022
O4	5.0173	3.8397	1.4595		1.4675	2.4350	2.0619	5.9654	5.1651	5.1651	4.1485	4.1485	2.1301	2.1301	2.6476	2.6476	2.1188	2.1188
C5	3.9598	2.5761	2.4439	1.4675		1.5424	3.3611	4.7810	4.2767	4.2767	2.8092	2.8092	2.7361	2.7361	2.1655	2.1655	1.1119	1.1119
C6	2.5826	1.5573	3.7725	2.4350	1.5424		4.4968	3.5477	2.8417	2.8417	2.1929	2.1929	4.1383	4.1383	1.1052	1.1052	2.1980	2.1980
H7	7.0786	5.8740	1.0990	2.0619	3.3611	4.4968		8.0231	7.1867	7.1867	6.0900	6.0900	1.8024	1.8024	4.5972	4.5972	3.6853	3.6853
H8	1.1046	2.2128	7.2099	5.9654	4.7810	3.5477	8.0231		1.7874	1.7874	2.5369	2.5369	7.4080	7.4080	3.8379	3.8379	4.9762	4.9762
H9	1.1055	2.2058	6.5274	5.1651	4.2767	2.8417	7.1867	1.7874		1.7851	2.5530	3.1125	6.7317	6.9670	3.1777	2.6320	4.8374	4.4933
H10	1.1055	2.2058	6.5274	5.1651	4.2767	2.8417	7.1867	1.7874	1.7851		3.1125	2.5530	6.9670	6.7317	2.6320	3.1777	4.4933	4.8374
H11	2.1895	1.1078	5.1679	4.1485	2.8092	2.1929	6.0900	2.5369	2.5530	3.1125		1.7755	5.1332	5.4365	3.1077	2.5503	3.1688	2.6169
H12	2.1895	1.1078	5.1679	4.1485	2.8092	2.1929	6.0900	2.5369	3.1125	2.5530	1.7755		5.4365	5.1332	2.5503	3.1077	2.6169	3.1688
H13	6.6023	5.2194	1.1096	2.1301	2.7361	4.1383	1.8024	7.4080	6.7317	6.9670	5.1332	5.4365		1.8055	4.6389	4.2793	3.0987	2.5208
H14	6.6023	5.2194	1.1096	2.1301	2.7361	4.1383	1.8024	7.4080	6.9670	6.7317	5.4365	5.1332	1.8055		4.2793	4.6389	2.5208	3.0987
H15	2.8219	2.1967	4.0237	2.6476	2.1655	1.1052	4.5972	3.8379	3.1777	2.6320	3.1077	2.5503	4.6389	4.2793		1.7761	2.5302	3.0978
H16	2.8219	2.1967	4.0237	2.6476	2.1655	1.1052	4.5972	3.8379	2.6320	3.1777	2.5503	3.1077	4.2793	4.6389	1.7761		3.0978	2.5302
H17	4.2816	2.8380	2.7022	2.1188	1.1119	2.1980	3.6853	4.9762	4.8374	4.4933	3.1688	2.6169	3.0987	2.5208	2.5302	3.0978		1.7986
H18	4.2816	2.8380	2.7022	2.1188	1.1119	2.1980	3.6853	4.9762	4.4933	4.8374	2.6169	3.1688	2.5208	3.0987	3.0978	2.5302	1.7986

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	112.122	C1	C2	H11	109.434
C1	C2	H12	109.434	C2	C1	H8	111.442
C2	C1	H9	110.837	C2	C1	H10	110.837
C2	C6	C5	112.417	C2	C6	H15	110.031
C2	C6	H16	110.031	C3	O4	C5	113.217
O4	C3	H7	106.538	O4	C3	H13	111.287
O4	C3	H14	111.287	O4	C5	C6	107.972
O4	C5	H17	109.692	O4	C5	H18	109.692
C5	C6	H15	108.629	C5	C6	H16	108.629
C6	C2	H11	109.585	C6	C2	H12	109.585
C6	C5	H17	110.760	C6	C5	H18	110.760
H7	C3	H13	109.389	H7	C3	H14	109.389
H8	C1	H9	107.947	H8	C1	H10	107.947
H9	C1	H10	107.681	H11	C2	H12	106.522
H13	C3	H14	108.903	H15	C6	H16	106.936
H17	C5	H18	107.962

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.407
2	C	-0.207
3	C	-0.347
4	O	-0.250
5	C	-0.271
6	C	-0.124
7	H	0.214
8	H	0.162
9	H	0.128
10	H	0.128
11	H	0.107
12	H	0.107
13	H	0.144
14	H	0.144
15	H	0.122
16	H	0.122
17	H	0.115
18	H	0.115

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

	x	y	z	Total
	1.448	-1.090	0.000	1.812
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.947	1.134	0.000
y	1.134	-34.358	0.000
z	0.000	0.000	-38.793

Traceless
	x	y	z
x	-5.372	1.134	0.000
y	1.134	6.012	0.000
z	0.000	0.000	-0.640

Polar
3z²-r²	-1.280
x²-y²	-7.589
xy	1.134
xz	0.000
yz	0.000

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

	x	y	z
x	8.390	1.520	0.000
y	1.520	10.034	0.000
z	0.000	0.000	7.157

<r²> (average value of r²) Å²

<r²>	247.401
(<r²>)^1/2	15.729

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

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G

States and conformations

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