CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-272.971491
Energy at 298.15K	-272.984820
Nuclear repulsion energy	247.636083

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3007	36.90
2	A'	3113	2990	42.44
3	A'	3046	2925	55.35
4	A'	3041	2920	16.65
5	A'	3024	2904	23.91
6	A'	2983	2865	80.96
7	A'	2955	2838	36.96
8	A'	1563	1501	0.62
9	A'	1542	1481	2.17
10	A'	1534	1474	11.79
11	A'	1526	1466	0.17
12	A'	1519	1459	0.33
13	A'	1504	1444	0.98
14	A'	1449	1392	35.08
15	A'	1440	1383	3.45
16	A'	1407	1351	0.66
17	A'	1312	1260	2.88
18	A'	1237	1188	41.10
19	A'	1173	1127	149.51
20	A'	1140	1095	17.14
21	A'	1076	1034	0.65
22	A'	1038	997	1.55
23	A'	991	951	20.95
24	A'	911	875	6.31
25	A'	490	471	1.17
26	A'	382	367	2.80
27	A'	313	301	0.71
28	A'	138	133	0.89
29	A"	3109	2986	69.94
30	A"	3085	2963	35.76
31	A"	3050	2929	7.09
32	A"	3022	2902	72.92
33	A"	2980	2862	64.13
34	A"	1529	1468	5.94
35	A"	1514	1454	4.67
36	A"	1340	1286	0.04
37	A"	1328	1275	0.00
38	A"	1267	1217	2.27
39	A"	1215	1167	5.93
40	A"	1184	1137	0.16
41	A"	965	927	0.00
42	A"	825	792	0.65
43	A"	753	723	2.74
44	A"	253	243	0.85
45	A"	234	225	2.37
46	A"	138	132	1.45
47	A"	102	98	1.29
48	A"	73	70	1.02

Unscaled Zero Point Vibrational Energy (zpe) 36473.7 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 35025.7 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/6-31G*

A	B	C
0.54806	0.04004	0.03866

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.481	2.787	0.000
C2	1.432	1.256	0.000
C3	-1.556	-2.628	0.000
O4	-1.408	-1.226	0.000
C5	-0.052	-0.817	0.000
C6	0.000	0.705	0.000
H7	-2.628	-2.842	0.000
H8	2.513	3.154	0.000
H9	0.980	3.199	0.885
H10	0.980	3.199	-0.885
H11	1.971	0.874	0.878
H12	1.971	0.874	-0.878
H13	-1.100	-3.089	0.893
H14	-1.100	-3.089	-0.893
H15	-0.545	1.073	-0.880
H16	-0.545	1.073	0.880
H17	0.469	-1.221	-0.888
H18	0.469	-1.221	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		1.5321	6.2083	4.9447	3.9168	2.5547	6.9689	1.0959	1.0968	1.0968	2.1618	2.1618	6.4796	6.4796	2.7956	2.7956	4.2279	4.2279
C2	1.5321		4.8998	3.7712	2.5493	1.5338	5.7681	2.1847	2.1820	2.1820	1.0994	1.0994	5.1072	5.1072	2.1709	2.1709	2.8016	2.8016
C3	6.2083	4.8998		1.4095	2.3536	3.6784	1.0936	7.0702	6.4156	6.4156	5.0468	5.0468	1.1029	1.1029	3.9359	3.9359	2.6202	2.6202
O4	4.9447	3.7712	1.4095		1.4159	2.3901	2.0246	5.8788	5.1051	5.1051	4.0738	4.0738	2.0880	2.0880	2.6086	2.6086	2.0755	2.0755
C5	3.9168	2.5493	2.3536	1.4159		1.5234	3.2763	4.7278	4.2397	4.2397	2.7791	2.7791	2.6562	2.6562	2.1421	2.1421	1.1052	1.1052
C6	2.5547	1.5338	3.6784	2.3901	1.5234		4.4145	3.5090	2.8213	2.8213	2.1644	2.1644	4.0499	4.0499	1.0981	1.0981	2.1718	2.1718
H7	6.9689	5.7681	1.0936	2.0246	3.2763	4.4145		7.8982	7.0911	7.0911	5.9772	5.9772	1.7866	1.7866	4.5208	4.5208	3.6062	3.6062
H8	1.0959	2.1847	7.0702	5.8788	4.7278	3.5090	7.8982		1.7712	1.7712	2.5030	2.5030	7.2682	7.2682	3.8022	3.8022	4.9098	4.9098
H9	1.0968	2.1820	6.4156	5.1051	4.2397	2.8213	7.0911	1.7712		1.7693	2.5275	3.0817	6.6225	6.8569	3.1555	2.6159	4.7889	4.4489
H10	1.0968	2.1820	6.4156	5.1051	4.2397	2.8213	7.0911	1.7712	1.7693		3.0817	2.5275	6.8569	6.6225	2.6159	3.1555	4.4489	4.7889
H11	2.1618	1.0994	5.0468	4.0738	2.7791	2.1644	5.9772	2.5030	2.5275	3.0817		1.7569	5.0134	5.3170	3.0755	2.5233	3.1245	2.5776
H12	2.1618	1.0994	5.0468	4.0738	2.7791	2.1644	5.9772	2.5030	3.0817	2.5275	1.7569		5.3170	5.0134	2.5233	3.0755	2.5776	3.1245
H13	6.4796	5.1072	1.1029	2.0880	2.6562	4.0499	1.7866	7.2682	6.6225	6.8569	5.0134	5.3170		1.7854	4.5572	4.1983	3.0200	2.4395
H14	6.4796	5.1072	1.1029	2.0880	2.6562	4.0499	1.7866	7.2682	6.8569	6.6225	5.3170	5.0134	1.7854		4.1983	4.5572	2.4395	3.0200
H15	2.7956	2.1709	3.9359	2.6086	2.1421	1.0981	4.5208	3.8022	3.1555	2.6159	3.0755	2.5233	4.5572	4.1983		1.7600	2.5072	3.0676
H16	2.7956	2.1709	3.9359	2.6086	2.1421	1.0981	4.5208	3.8022	2.6159	3.1555	2.5233	3.0755	4.1983	4.5572	1.7600		3.0676	2.5072
H17	4.2279	2.8016	2.6202	2.0755	1.1052	2.1718	3.6062	4.9098	4.7889	4.4489	3.1245	2.5776	3.0200	2.4395	2.5072	3.0676		1.7751
H18	4.2279	2.8016	2.6202	2.0755	1.1052	2.1718	3.6062	4.9098	4.4489	4.7889	2.5776	3.1245	2.4395	3.0200	3.0676	2.5072	1.7751

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	112.877	C1	C2	H11	109.373
C1	C2	H12	109.373	C2	C1	H8	111.389
C2	C1	H9	111.123	C2	C1	H10	111.123
C2	C6	C5	112.999	C2	C6	H15	110.041
C2	C6	H16	110.041	C3	O4	C5	112.821
O4	C3	H7	107.296	O4	C3	H13	111.843
O4	C3	H14	111.843	O4	C5	C6	108.752
O4	C5	H17	110.214	O4	C5	H18	110.214
C5	C6	H15	108.507	C5	C6	H16	108.507
C6	C2	H11	109.457	C6	C2	H12	109.457
C6	C5	H17	110.409	C6	C5	H18	110.409
H7	C3	H13	108.855	H7	C3	H14	108.855
H8	C1	H9	107.753	H8	C1	H10	107.753
H9	C1	H10	107.521	H11	C2	H12	106.078
H13	C3	H14	108.077	H15	C6	H16	106.521
H17	C5	H18	106.839

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	ESP
1	C	-0.440	-0.164	-0.234
2	C	-0.256	0.173	0.173
3	C	-0.189	0.107	0.001
4	O	-0.463	-0.394	-0.335
5	C	-0.004	0.226	0.090
6	C	-0.264	-0.090	-0.059
7	H	0.156	0.050	0.073
8	H	0.142	0.036	0.056
9	H	0.144	0.035	0.052
10	H	0.144	0.035	0.052
11	H	0.132	-0.039	-0.033
12	H	0.132	-0.039	-0.033
13	H	0.127	0.010	0.040
14	H	0.127	0.010	0.040
15	H	0.143	0.031	0.032
16	H	0.143	0.031	0.032
17	H	0.113	-0.009	0.026
18	H	0.113	-0.009	0.026

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

	x	y	z	Total
	0.924	-0.631	0.000	1.119
CHELPG	0.910	-0.655	0.000	1.121
AIM
ESP	0.902	-0.666	0.000	1.122

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.013	1.077	0.000
y	1.077	-36.310	0.000
z	0.000	0.000	-39.426

Traceless
	x	y	z
x	-3.145	1.077	0.000
y	1.077	3.910	0.000
z	0.000	0.000	-0.765

Polar
3z²-r²	-1.530
x²-y²	-4.703
xy	1.077
xz	0.000
yz	0.000

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

	x	y	z
x	8.652	1.307	0.000
y	1.307	9.872	0.000
z	0.000	0.000	7.689

<r²> (average value of r²) Å²

<r²>	295.244
(<r²>)^1/2	17.183

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

using model chemistry: B3LYP/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: B3LYP/6-31G*

States and conformations

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