CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-272.971490
Energy at 298.15K	-272.984836
Nuclear repulsion energy	247.635248

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3000	36.81
2	A'	3113	2982	42.32
3	A'	3045	2918	55.37
4	A'	3041	2913	16.61
5	A'	3024	2897	23.82
6	A'	2984	2859	80.66
7	A'	2956	2832	37.31
8	A'	1562	1496	0.58
9	A'	1542	1477	2.17
10	A'	1534	1470	11.58
11	A'	1526	1462	0.20
12	A'	1519	1456	0.37
13	A'	1505	1441	1.03
14	A'	1450	1389	34.43
15	A'	1441	1381	4.17
16	A'	1407	1348	0.55
17	A'	1313	1258	2.81
18	A'	1238	1186	40.82
19	A'	1173	1124	148.87
20	A'	1140	1092	17.84
21	A'	1076	1031	0.61
22	A'	1039	995	1.53
23	A'	990	949	20.91
24	A'	911	873	6.41
25	A'	491	470	1.17
26	A'	382	366	2.81
27	A'	314	301	0.68
28	A'	140	134	0.86
29	A"	3109	2979	69.10
30	A"	3086	2956	36.54
31	A"	3050	2922	6.92
32	A"	3024	2897	72.58
33	A"	2981	2856	64.36
34	A"	1530	1466	5.92
35	A"	1514	1451	4.67
36	A"	1340	1284	0.04
37	A"	1327	1272	0.00
38	A"	1267	1214	2.22
39	A"	1215	1164	5.96
40	A"	1184	1134	0.14
41	A"	966	925	0.00
42	A"	825	790	0.66
43	A"	753	722	2.73
44	A"	254	244	0.83
45	A"	236	226	2.49
46	A"	139	134	1.35
47	A"	104	99	1.17
48	A"	74	71	1.16

Unscaled Zero Point Vibrational Energy (zpe) 36483.3 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 34951.0 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 B3LYPultrafine/6-31G*

A	B	C
0.54812	0.04004	0.03866

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.484	2.786	0.000
C2	1.432	1.255	0.000
C3	-1.557	-2.627	0.000
O4	-1.409	-1.225	0.000
C5	-0.053	-0.817	0.000
C6	0.000	0.706	0.000
H7	-2.630	-2.840	0.000
H8	2.517	3.151	0.000
H9	0.984	3.199	0.885
H10	0.984	3.199	-0.885
H11	1.971	0.872	0.878
H12	1.971	0.872	-0.878
H13	-1.102	-3.088	0.893
H14	-1.102	-3.088	-0.893
H15	-0.544	1.074	-0.880
H16	-0.544	1.074	0.880
H17	0.467	-1.220	-0.888
H18	0.467	-1.220	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	6.2085	4.9453	3.9166	2.5550	6.9692	1.0959	1.0968	1.0968	2.1617	2.1617	6.4794	6.4794	2.7960	2.7960	4.2274	4.2274
C2	1.5321		4.8991	3.7710	2.5487	1.5336	5.7674	2.1845	2.1824	2.1824	1.0993	1.0993	5.1064	5.1064	2.1707	2.1707	2.8007	2.8007
C3	6.2085	4.8991		1.4097	2.3536	3.6785	1.0935	7.0695	6.4169	6.4169	5.0456	5.0456	1.1028	1.1028	3.9364	3.9364	2.6199	2.6199
O4	4.9453	3.7710	1.4097		1.4162	2.3903	2.0243	5.8788	5.1066	5.1066	4.0732	4.0732	2.0882	2.0882	2.6090	2.6090	2.0755	2.0755
C5	3.9166	2.5487	2.3536	1.4162		1.5234	3.2760	4.7270	4.2404	4.2404	2.7781	2.7781	2.6562	2.6562	2.1422	2.1422	1.1051	1.1051
C6	2.5550	1.5336	3.6785	2.3903	1.5234		4.4145	3.5089	2.8222	2.8222	2.1640	2.1640	4.0500	4.0500	1.0980	1.0980	2.1716	2.1716
H7	6.9692	5.7674	1.0935	2.0243	3.2760	4.4145		7.8978	7.0926	7.0926	5.9759	5.9759	1.7864	1.7864	4.5212	4.5212	3.6057	3.6057
H8	1.0959	2.1845	7.0695	5.8788	4.7270	3.5089	7.8978		1.7709	1.7709	2.5027	2.5027	7.2672	7.2672	3.8024	3.8024	4.9086	4.9086
H9	1.0968	2.1824	6.4169	5.1066	4.2404	2.8222	7.0926	1.7709		1.7693	2.5277	3.0818	6.6235	6.8578	3.1565	2.6172	4.7891	4.4491
H10	1.0968	2.1824	6.4169	5.1066	4.2404	2.8222	7.0926	1.7709	1.7693		3.0818	2.5277	6.8578	6.6235	2.6172	3.1565	4.4491	4.7891
H11	2.1617	1.0993	5.0456	4.0732	2.7781	2.1640	5.9759	2.5027	2.5277	3.0818		1.7568	5.0120	5.3157	3.0752	2.5229	3.1234	2.5763
H12	2.1617	1.0993	5.0456	4.0732	2.7781	2.1640	5.9759	2.5027	3.0818	2.5277	1.7568		5.3157	5.0120	2.5229	3.0752	2.5763	3.1234
H13	6.4794	5.1064	1.1028	2.0882	2.6562	4.0500	1.7864	7.2672	6.6235	6.8578	5.0120	5.3157		1.7853	4.5576	4.1987	3.0198	2.4393
H14	6.4794	5.1064	1.1028	2.0882	2.6562	4.0500	1.7864	7.2672	6.8578	6.6235	5.3157	5.0120	1.7853		4.1987	4.5576	2.4393	3.0198
H15	2.7960	2.1707	3.9364	2.6090	2.1422	1.0980	4.5212	3.8024	3.1565	2.6172	3.0752	2.5229	4.5576	4.1987		1.7600	2.5070	3.0675
H16	2.7960	2.1707	3.9364	2.6090	2.1422	1.0980	4.5212	3.8024	2.6172	3.1565	2.5229	3.0752	4.1987	4.5576	1.7600		3.0675	2.5070
H17	4.2274	2.8007	2.6199	2.0755	1.1051	2.1716	3.6057	4.9086	4.7891	4.4491	3.1234	2.5763	3.0198	2.4393	2.5070	3.0675		1.7751
H18	4.2274	2.8007	2.6199	2.0755	1.1051	2.1716	3.6057	4.9086	4.4491	4.7891	2.5763	3.1234	2.4393	3.0198	3.0675	2.5070	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	112.902	C1	C2	H11	109.368
C1	C2	H12	109.368	C2	C1	H8	111.369
C2	C1	H9	111.150	C2	C1	H10	111.150
C2	C6	C5	112.965	C2	C6	H15	110.043
C2	C6	H16	110.043	C3	O4	C5	112.792
O4	C3	H7	107.265	O4	C3	H13	111.850
O4	C3	H14	111.850	O4	C5	C6	108.757
O4	C5	H17	110.206	O4	C5	H18	110.206
C5	C6	H15	108.519	C5	C6	H16	108.519
C6	C2	H11	109.448	C6	C2	H12	109.448
C6	C5	H17	110.405	C6	C5	H18	110.405
H7	C3	H13	108.856	H7	C3	H14	108.856
H8	C1	H9	107.734	H8	C1	H10	107.734
H9	C1	H10	107.524	H11	C2	H12	106.078
H13	C3	H14	108.090	H15	C6	H16	106.529
H17	C5	H18	106.856

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.440
2	C	-0.256
3	C	-0.189
4	O	-0.463
5	C	-0.004
6	C	-0.264
7	H	0.156
8	H	0.142
9	H	0.144
10	H	0.144
11	H	0.132
12	H	0.132
13	H	0.127
14	H	0.127
15	H	0.143
16	H	0.143
17	H	0.113
18	H	0.113

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

	x	y	z	Total
	0.926	-0.631	0.000	1.121
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.017	1.078	0.000
y	1.078	-36.307	0.000
z	0.000	0.000	-39.424

Traceless
	x	y	z
x	-3.151	1.078	0.000
y	1.078	3.914	0.000
z	0.000	0.000	-0.762

Polar
3z²-r²	-1.524
x²-y²	-4.710
xy	1.078
xz	0.000
yz	0.000

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

	x	y	z
x	8.653	1.308	0.000
y	1.308	9.870	0.000
z	0.000	0.000	7.688

<r²> (average value of r²) Å²

<r²>	295.243
(<r²>)^1/2	17.183

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

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/6-31G*

States and conformations

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