CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-273.035072
Energy at 298.15K	-273.048404
Nuclear repulsion energy	247.877228

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	3011	39.82
2	A'	3090	2986	51.74
3	A'	3030	2928	65.42
4	A'	3024	2923	19.09
5	A'	3010	2909	27.20
6	A'	2969	2869	93.41
7	A'	2945	2846	38.34
8	A'	1546	1494	2.45
9	A'	1528	1477	3.29
10	A'	1522	1471	15.29
11	A'	1512	1461	0.42
12	A'	1505	1454	0.18
13	A'	1492	1442	0.03
14	A'	1442	1393	25.16
15	A'	1426	1378	5.75
16	A'	1397	1350	0.22
17	A'	1309	1264	1.62
18	A'	1234	1192	30.37
19	A'	1158	1119	136.36
20	A'	1133	1095	42.93
21	A'	1073	1037	0.75
22	A'	1032	997	1.51
23	A'	981	948	22.82
24	A'	906	875	7.59
25	A'	491	475	0.99
26	A'	382	369	2.98
27	A'	314	303	0.74
28	A'	138	134	0.91
29	A"	3087	2983	94.70
30	A"	3067	2963	31.95
31	A"	3031	2928	6.27
32	A"	3006	2905	82.06
33	A"	2969	2869	67.46
34	A"	1518	1467	8.70
35	A"	1501	1451	7.46
36	A"	1340	1295	0.08
37	A"	1328	1284	0.03
38	A"	1264	1222	2.71
39	A"	1207	1166	6.34
40	A"	1180	1140	0.20
41	A"	964	932	0.05
42	A"	823	795	0.68
43	A"	748	723	2.82
44	A"	249	241	0.92
45	A"	229	222	2.57
46	A"	137	132	1.50
47	A"	98	95	1.28
48	A"	74	71	0.97

Unscaled Zero Point Vibrational Energy (zpe) 36262.0 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 35040.0 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/6-311G*

A	B	C
0.55013	0.04008	0.03871

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.463	2.794	0.000
C2	1.425	1.264	0.000
C3	-1.545	-2.634	0.000
O4	-1.399	-1.232	0.000
C5	-0.045	-0.818	0.000
C6	0.000	0.702	0.000
H7	-2.615	-2.847	0.000
H8	2.490	3.169	0.000
H9	0.961	3.203	0.882
H10	0.961	3.203	-0.882
H11	1.968	0.887	0.876
H12	1.968	0.887	-0.876
H13	-1.091	-3.091	0.892
H14	-1.091	-3.091	-0.892
H15	-0.548	1.064	-0.877
H16	-0.548	1.064	0.877
H17	0.473	-1.219	-0.887
H18	0.473	-1.219	0.887

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5303	6.2057	4.9393	3.9132	2.5524	6.9603	1.0935	1.0944	1.0944	2.1583	2.1583	6.4769	6.4769	2.7936	2.7936	4.2274	4.2274
C2	1.5303		4.9009	3.7689	2.5481	1.5319	5.7638	2.1826	2.1807	2.1807	1.0971	1.0971	5.1082	5.1082	2.1686	2.1686	2.8034	2.8034
C3	6.2057	4.9009		1.4096	2.3563	3.6767	1.0904	7.0684	6.4139	6.4139	5.0505	5.0505	1.1001	1.1001	3.9296	3.9296	2.6195	2.6195
O4	4.9393	3.7689	1.4096		1.4161	2.3870	2.0216	5.8731	5.1012	5.1012	4.0732	4.0732	2.0845	2.0845	2.6012	2.6012	2.0713	2.0713
C5	3.9132	2.5481	2.3563	1.4161		1.5202	3.2749	4.7242	4.2377	4.2377	2.7789	2.7789	2.6570	2.6570	2.1362	2.1362	1.1027	1.1027
C6	2.5524	1.5319	3.6767	2.3870	1.5202		4.4084	3.5052	2.8211	2.8211	2.1619	2.1619	4.0465	4.0465	1.0958	1.0958	2.1685	2.1685
H7	6.9603	5.7638	1.0904	2.0216	3.2749	4.4084		7.8901	7.0835	7.0835	5.9759	5.9759	1.7820	1.7820	4.5099	4.5099	3.6015	3.6015
H8	1.0935	2.1826	7.0684	5.8731	4.7242	3.5052	7.8901		1.7652	1.7652	2.4998	2.4998	7.2672	7.2672	3.7986	3.7986	4.9106	4.9106
H9	1.0944	2.1807	6.4139	5.1012	4.2377	2.8211	7.0835	1.7652		1.7640	2.5260	3.0774	6.6208	6.8542	3.1542	2.6180	4.7883	4.4497
H10	1.0944	2.1807	6.4139	5.1012	4.2377	2.8211	7.0835	1.7652	1.7640		3.0774	2.5260	6.8542	6.6208	2.6180	3.1542	4.4497	4.7883
H11	2.1583	1.0971	5.0505	4.0732	2.7789	2.1619	5.9759	2.4998	2.5260	3.0774		1.7514	5.0183	5.3203	3.0715	2.5222	3.1267	2.5828
H12	2.1583	1.0971	5.0505	4.0732	2.7789	2.1619	5.9759	2.4998	3.0774	2.5260	1.7514		5.3203	5.0183	2.5222	3.0715	2.5828	3.1267
H13	6.4769	5.1082	1.1001	2.0845	2.6570	4.0465	1.7820	7.2672	6.6208	6.8542	5.0183	5.3203		1.7832	4.5487	4.1907	3.0187	2.4394
H14	6.4769	5.1082	1.1001	2.0845	2.6570	4.0465	1.7820	7.2672	6.8542	6.6208	5.3203	5.0183	1.7832		4.1907	4.5487	2.4394	3.0187
H15	2.7936	2.1686	3.9296	2.6012	2.1362	1.0958	4.5099	3.7986	3.1542	2.6180	3.0715	2.5222	4.5487	4.1907		1.7543	2.5016	3.0608
H16	2.7936	2.1686	3.9296	2.6012	2.1362	1.0958	4.5099	3.7986	2.6180	3.1542	2.5222	3.0715	4.1907	4.5487	1.7543		3.0608	2.5016
H17	4.2274	2.8034	2.6195	2.0713	1.1027	2.1685	3.6015	4.9106	4.7883	4.4497	3.1267	2.5828	3.0187	2.4394	2.5016	3.0608		1.7732
H18	4.2274	2.8034	2.6195	2.0713	1.1027	2.1685	3.6015	4.9106	4.4497	4.7883	2.5828	3.1267	2.4394	3.0187	3.0608	2.5016	1.7732

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	112.926	C1	C2	H11	109.354
C1	C2	H12	109.354	C2	C1	H8	111.501
C2	C1	H9	111.288	C2	C1	H10	111.288
C2	C6	C5	113.199	C2	C6	H15	110.125
C2	C6	H16	110.125	C3	O4	C5	113.003
O4	C3	H7	107.243	O4	C3	H13	111.731
O4	C3	H14	111.731	O4	C5	C6	108.714
O4	C5	H17	110.019	O4	C5	H18	110.019
C5	C6	H15	108.396	C5	C6	H16	108.396
C6	C2	H11	109.526	C6	C2	H12	109.526
C6	C5	H17	110.521	C6	C5	H18	110.521
H7	C3	H13	108.888	H7	C3	H14	108.888
H8	C1	H9	107.577	H8	C1	H10	107.577
H9	C1	H10	107.405	H11	C2	H12	105.914
H13	C3	H14	108.291	H15	C6	H16	106.345
H17	C5	H18	107.042

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.611	-0.256
2	C	-0.404	0.225
3	C	-0.416	-0.041
4	O	-0.336	-0.323
5	C	-0.165	0.059
6	C	-0.418	-0.021
7	H	0.212	0.084
8	H	0.207	0.059
9	H	0.205	0.053
10	H	0.205	0.053
11	H	0.198	-0.049
12	H	0.198	-0.049
13	H	0.183	0.052
14	H	0.183	0.052
15	H	0.206	0.018
16	H	0.206	0.018
17	H	0.174	0.033
18	H	0.174	0.033

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

	x	y	z	Total
	0.934	-0.695	0.000	1.164
CHELPG
AIM
ESP	0.919	-0.734	0.000	1.176

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.860	1.121	0.000
y	1.121	-37.293	0.000
z	0.000	0.000	-40.047

Traceless
	x	y	z
x	-3.190	1.121	0.000
y	1.121	3.661	0.000
z	0.000	0.000	-0.471

Polar
3z²-r²	-0.941
x²-y²	-4.567
xy	1.121
xz	0.000
yz	0.000

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

	x	y	z
x	9.259	1.294	0.000
y	1.294	10.687	0.000
z	0.000	0.000	8.194

<r²> (average value of r²) Å²

<r²>	295.440
(<r²>)^1/2	17.188

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

using model chemistry: B3LYP/6-311G*

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/6-311G*

States and conformations

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