CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-272.594956
Energy at 298.15K	-272.608173
Nuclear repulsion energy	246.950731

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3067	3016	32.43
2	A'	3059	3008	35.67
3	A'	2981	2932	49.16
4	A'	2977	2927	23.01
5	A'	2960	2911	18.12
6	A'	2904	2857	86.28
7	A'	2873	2825	41.81
8	A'	1512	1487	0.64
9	A'	1493	1468	2.61
10	A'	1485	1460	12.98
11	A'	1476	1452	0.59
12	A'	1469	1445	0.31
13	A'	1452	1428	0.72
14	A'	1396	1373	28.48
15	A'	1390	1367	7.63
16	A'	1355	1333	0.47
17	A'	1264	1243	1.84
18	A'	1195	1175	30.76
19	A'	1143	1124	146.87
20	A'	1110	1092	14.87
21	A'	1062	1045	0.84
22	A'	1026	1009	1.31
23	A'	968	952	20.10
24	A'	894	879	6.65
25	A'	478	470	1.08
26	A'	375	368	2.78
27	A'	307	302	0.63
28	A'	135	133	0.79
29	A"	3053	3002	52.60
30	A"	3024	2974	36.89
31	A"	2990	2941	5.17
32	A"	2944	2896	67.93
33	A"	2898	2850	73.13
34	A"	1482	1458	7.11
35	A"	1462	1438	5.64
36	A"	1298	1276	0.07
37	A"	1282	1261	0.01
38	A"	1224	1204	1.68
39	A"	1175	1155	5.06
40	A"	1144	1125	0.01
41	A"	936	920	0.01
42	A"	800	787	0.58
43	A"	733	721	3.99
44	A"	253	249	1.19
45	A"	238	234	1.63
46	A"	139	137	1.31
47	A"	101	99	1.09
48	A"	74	73	0.90

Unscaled Zero Point Vibrational Energy (zpe) 35524.0 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 34937.9 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 PBEPBEultrafine/6-31G*

A	B	C
0.54064	0.03999	0.03860

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.498	2.781	0.000
C2	1.437	1.249	0.000
C3	-1.557	-2.626	0.000
O4	-1.425	-1.217	0.000
C5	-0.062	-0.815	0.000
C6	0.000	0.709	0.000
H7	-2.635	-2.851	0.000
H8	2.540	3.144	0.000
H9	0.996	3.200	0.890
H10	0.996	3.200	-0.890
H11	1.977	0.858	0.884
H12	1.977	0.858	-0.884
H13	-1.093	-3.088	0.899
H14	-1.093	-3.088	-0.899
H15	-0.546	1.084	-0.886
H16	-0.546	1.084	0.886
H17	0.464	-1.224	-0.894
H18	0.464	-1.224	0.894

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5330	6.2098	4.9526	3.9191	2.5564	6.9858	1.1035	1.1046	1.1046	2.1700	2.1700	6.4778	6.4778	2.8003	2.8003	4.2321	4.2321
C2	1.5330		4.8963	3.7779	2.5502	1.5348	5.7785	2.1926	2.1891	2.1891	1.1076	1.1076	5.1006	5.1006	2.1781	2.1781	2.8043	2.8043
C3	6.2098	4.8963		1.4146	2.3485	3.6804	1.1017	7.0760	6.4222	6.4222	5.0401	5.0401	1.1123	1.1123	3.9459	3.9459	2.6164	2.6164
O4	4.9526	3.7779	1.4146		1.4216	2.3963	2.0332	5.8941	5.1151	5.1151	4.0817	4.0817	2.1019	2.1019	2.6181	2.6181	2.0897	2.0897
C5	3.9191	2.5502	2.3485	1.4216		1.5252	3.2818	4.7368	4.2457	4.2457	2.7811	2.7811	2.6533	2.6533	2.1506	2.1506	1.1151	1.1151
C6	2.5564	1.5348	3.6804	2.3963	1.5252		4.4295	3.5183	2.8261	2.8261	2.1707	2.1707	4.0523	4.0523	1.1064	1.1064	2.1803	2.1803
H7	6.9858	5.7785	1.1017	2.0332	3.2818	4.4295		7.9196	7.1128	7.1128	5.9840	5.9840	1.8007	1.8007	4.5427	4.5427	3.6122	3.6122
H8	1.1035	2.1926	7.0760	5.8941	4.7368	3.5183	7.9196		1.7831	1.7831	2.5149	2.5149	7.2691	7.2691	3.8146	3.8146	4.9184	4.9184
H9	1.1046	2.1891	6.4222	5.1151	4.2457	2.8261	7.1128	1.7831		1.7809	2.5388	3.0976	6.6255	6.8629	3.1639	2.6180	4.8000	4.4559
H10	1.1046	2.1891	6.4222	5.1151	4.2457	2.8261	7.1128	1.7831	1.7809		3.0976	2.5388	6.8629	6.6255	2.6180	3.1639	4.4559	4.8000
H11	2.1700	1.1076	5.0401	4.0817	2.7811	2.1707	5.9840	2.5149	2.5388	3.0976		1.7688	4.9992	5.3078	3.0904	2.5329	3.1287	2.5739
H12	2.1700	1.1076	5.0401	4.0817	2.7811	2.1707	5.9840	2.5149	3.0976	2.5388	1.7688		5.3078	4.9992	2.5329	3.0904	2.5739	3.1287
H13	6.4778	5.1006	1.1123	2.1019	2.6533	4.0523	1.8007	7.2691	6.6255	6.8629	4.9992	5.3078		1.7984	4.5708	4.2077	3.0187	2.4281
H14	6.4778	5.1006	1.1123	2.1019	2.6533	4.0523	1.8007	7.2691	6.8629	6.6255	5.3078	4.9992	1.7984		4.2077	4.5708	2.4281	3.0187
H15	2.8003	2.1781	3.9459	2.6181	2.1506	1.1064	4.5427	3.8146	3.1639	2.6180	3.0904	2.5329	4.5708	4.2077		1.7726	2.5195	3.0852
H16	2.8003	2.1781	3.9459	2.6181	2.1506	1.1064	4.5427	3.8146	2.6180	3.1639	2.5329	3.0904	4.2077	4.5708	1.7726		3.0852	2.5195
H17	4.2321	2.8043	2.6164	2.0897	1.1151	2.1803	3.6122	4.9184	4.8000	4.4559	3.1287	2.5739	3.0187	2.4281	2.5195	3.0852		1.7887
H18	4.2321	2.8043	2.6164	2.0897	1.1151	2.1803	3.6122	4.9184	4.4559	4.8000	2.5739	3.1287	2.4281	3.0187	3.0852	2.5195	1.7887

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	112.874	C1	C2	H11	109.474
C1	C2	H12	109.474	C2	C1	H8	111.491
C2	C1	H9	111.146	C2	C1	H10	111.146
C2	C6	C5	112.901	C2	C6	H15	110.049
C2	C6	H16	110.049	C3	O4	C5	111.793
O4	C3	H7	107.150	O4	C3	H13	112.016
O4	C3	H14	112.016	O4	C5	C6	108.768
O4	C5	H17	110.343	O4	C5	H18	110.343
C5	C6	H15	108.576	C5	C6	H16	108.576
C6	C2	H11	109.406	C6	C2	H12	109.406
C6	C5	H17	110.369	C6	C5	H18	110.369
H7	C3	H13	108.846	H7	C3	H14	108.846
H8	C1	H9	107.712	H8	C1	H10	107.712
H9	C1	H10	107.444	H11	C2	H12	105.973
H13	C3	H14	107.891	H15	C6	H16	106.468
H17	C5	H18	106.642

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.481
2	C	-0.288
3	C	-0.248
4	O	-0.414
5	C	-0.052
6	C	-0.295
7	H	0.168
8	H	0.157
9	H	0.158
10	H	0.158
11	H	0.148
12	H	0.148
13	H	0.138
14	H	0.138
15	H	0.158
16	H	0.158
17	H	0.125
18	H	0.125

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

	x	y	z	Total
	0.877	-0.554	0.000	1.038
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.840	1.111	0.000
y	1.111	-36.404	0.000
z	0.000	0.000	-39.441

Traceless
	x	y	z
x	-2.918	1.111	0.000
y	1.111	3.736	0.000
z	0.000	0.000	-0.819

Polar
3z²-r²	-1.637
x²-y²	-4.436
xy	1.111
xz	0.000
yz	0.000

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

	x	y	z
x	8.957	1.435	0.000
y	1.435	10.332	0.000
z	0.000	0.000	7.885

<r²> (average value of r²) Å²

<r²>	295.852
(<r²>)^1/2	17.200

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

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

States and conformations

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