CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G*

	hartrees
Energy at 0K	-272.638527
Energy at 298.15K	-272.651899
HF Energy	-272.638527
Nuclear repulsion energy	248.918746

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 PBE1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3004	32.17
2	A'	3150	2993	34.44
3	A'	3071	2918	49.46
4	A'	3066	2914	16.17
5	A'	3052	2900	20.65
6	A'	3005	2856	76.66
7	A'	2978	2830	37.26
8	A'	1560	1483	1.13
9	A'	1538	1461	3.56
10	A'	1533	1457	13.29
11	A'	1522	1447	0.54
12	A'	1516	1441	0.15
13	A'	1504	1429	0.10
14	A'	1453	1381	34.80
15	A'	1438	1367	2.12
16	A'	1406	1336	2.23
17	A'	1307	1242	3.20
18	A'	1250	1188	81.03
19	A'	1210	1150	112.23
20	A'	1151	1094	7.77
21	A'	1100	1046	0.80
22	A'	1066	1013	2.65
23	A'	1018	967	21.24
24	A'	924	878	5.97
25	A'	493	469	1.21
26	A'	387	368	2.81
27	A'	315	299	0.76
28	A'	137	131	0.93
29	A"	3144	2988	54.27
30	A"	3120	2965	32.24
31	A"	3085	2932	5.33
32	A"	3053	2902	63.88
33	A"	3008	2859	64.79
34	A"	1526	1450	7.89
35	A"	1514	1439	6.42
36	A"	1340	1273	0.04
37	A"	1329	1263	0.00
38	A"	1268	1205	2.44
39	A"	1216	1156	5.79
40	A"	1187	1128	0.02
41	A"	963	915	0.00
42	A"	823	782	0.67
43	A"	751	714	3.74
44	A"	255	242	1.22
45	A"	238	226	2.12
46	A"	140	133	1.48
47	A"	103	98	1.31
48	A"	74	71	1.00

Unscaled Zero Point Vibrational Energy (zpe) 36724.2 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 34899.0 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 PBE1PBE/6-31G*

A	B	C
0.55016	0.04059	0.03918

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.480	2.764	0.000
C2	1.427	1.241	0.000
C3	-1.547	-2.605	0.000
O4	-1.406	-1.213	0.000
C5	-0.059	-0.812	0.000
C6	0.000	0.703	0.000
H7	-2.617	-2.826	0.000
H8	2.512	3.130	0.000
H9	0.979	3.176	0.884
H10	0.979	3.176	-0.884
H11	1.964	0.856	0.878
H12	1.964	0.856	-0.878
H13	-1.089	-3.064	0.892
H14	-1.089	-3.064	-0.892
H15	-0.543	1.073	-0.880
H16	-0.543	1.073	0.880
H17	0.462	-1.216	-0.887
H18	0.462	-1.216	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		1.5236	6.1637	4.9137	3.8929	2.5376	6.9311	1.0953	1.0963	1.0963	2.1555	2.1555	6.4316	6.4316	2.7793	2.7793	4.2033	4.2033
C2	1.5236		4.8620	3.7481	2.5344	1.5252	5.7360	2.1783	2.1737	2.1737	1.0991	1.0991	5.0661	5.0661	2.1636	2.1636	2.7854	2.7854
C3	6.1637	4.8620		1.3997	2.3302	3.6517	1.0933	7.0263	6.3707	6.3707	5.0076	5.0076	1.1026	1.1026	3.9130	3.9130	2.5980	2.5980
O4	4.9137	3.7481	1.3997		1.4055	2.3761	2.0176	5.8492	5.0728	5.0728	4.0506	4.0506	2.0795	2.0795	2.5968	2.5968	2.0678	2.0678
C5	3.8929	2.5344	2.3302	1.4055		1.5156	3.2563	4.7062	4.2145	4.2145	2.7649	2.7649	2.6327	2.6327	2.1353	2.1353	1.1054	1.1054
C6	2.5376	1.5252	3.6517	2.3761	1.5156		4.3936	3.4933	2.8032	2.8032	2.1567	2.1567	4.0215	4.0215	1.0979	1.0979	2.1640	2.1640
H7	6.9311	5.7360	1.0933	2.0176	3.2563	4.3936		7.8607	7.0530	7.0530	5.9429	5.9429	1.7855	1.7855	4.5035	4.5035	3.5861	3.5861
H8	1.0953	2.1783	7.0263	5.8492	4.7062	3.4933	7.8607		1.7703	1.7703	2.4985	2.4985	7.2205	7.2205	3.7865	3.7865	4.8869	4.8869
H9	1.0963	2.1737	6.3707	5.0728	4.2145	2.8032	7.0530	1.7703		1.7681	2.5204	3.0753	6.5742	6.8099	3.1385	2.5960	4.7642	4.4228
H10	1.0963	2.1737	6.3707	5.0728	4.2145	2.8032	7.0530	1.7703	1.7681		3.0753	2.5204	6.8099	6.5742	2.5960	3.1385	4.4228	4.7642
H11	2.1555	1.0991	5.0076	4.0506	2.7649	2.1567	5.9429	2.4985	2.5204	3.0753		1.7561	4.9689	5.2748	3.0691	2.5159	3.1091	2.5595
H12	2.1555	1.0991	5.0076	4.0506	2.7649	2.1567	5.9429	2.4985	3.0753	2.5204	1.7561		5.2748	4.9689	2.5159	3.0691	2.5595	3.1091
H13	6.4316	5.0661	1.1026	2.0795	2.6327	4.0215	1.7855	7.2205	6.5742	6.8099	4.9689	5.2748		1.7845	4.5337	4.1731	2.9977	2.4125
H14	6.4316	5.0661	1.1026	2.0795	2.6327	4.0215	1.7855	7.2205	6.8099	6.5742	5.2748	4.9689	1.7845		4.1731	4.5337	2.4125	2.9977
H15	2.7793	2.1636	3.9130	2.5968	2.1353	1.0979	4.5035	3.7865	3.1385	2.5960	3.0691	2.5159	4.5337	4.1731		1.7594	2.4999	3.0612
H16	2.7793	2.1636	3.9130	2.5968	2.1353	1.0979	4.5035	3.7865	2.5960	3.1385	2.5159	3.0691	4.1731	4.5337	1.7594		3.0612	2.4999
H17	4.2033	2.7854	2.5980	2.0678	1.1054	2.1640	3.5861	4.8869	4.7642	4.4228	3.1091	2.5595	2.9977	2.4125	2.4999	3.0612		1.7741
H18	4.2033	2.7854	2.5980	2.0678	1.1054	2.1640	3.5861	4.8869	4.4228	4.7642	2.5595	3.1091	2.4125	2.9977	3.0612	2.4999	1.7741

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	112.678	C1	C2	H11	109.477
C1	C2	H12	109.477	C2	C1	H8	111.509
C2	C1	H9	111.078	C2	C1	H10	111.078
C2	C6	C5	112.915	C2	C6	H15	110.077
C2	C6	H16	110.077	C3	O4	C5	112.341
O4	C3	H7	107.417	O4	C3	H13	111.863
O4	C3	H14	111.863	O4	C5	C6	108.810
O4	C5	H17	110.311	O4	C5	H18	110.311
C5	C6	H15	108.523	C5	C6	H16	108.523
C6	C2	H11	109.468	C6	C2	H12	109.468
C6	C5	H17	110.329	C6	C5	H18	110.329
H7	C3	H13	108.794	H7	C3	H14	108.794
H8	C1	H9	107.753	H8	C1	H10	107.753
H9	C1	H10	107.487	H11	C2	H12	106.055
H13	C3	H14	108.033	H15	C6	H16	106.504
H17	C5	H18	106.743

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.518
2	C	-0.328
3	C	-0.261
4	O	-0.465
5	C	-0.054
6	C	-0.332
7	H	0.183
8	H	0.172
9	H	0.172
10	H	0.172
11	H	0.164
12	H	0.164
13	H	0.150
14	H	0.150
15	H	0.176
16	H	0.176
17	H	0.140
18	H	0.140

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

	x	y	z	Total
	0.930	-0.639	0.000	1.128
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.804	1.107	0.000
y	1.107	-36.075	0.000
z	0.000	0.000	-39.227

Traceless
	x	y	z
x	-3.153	1.107	0.000
y	1.107	3.941	0.000
z	0.000	0.000	-0.788

Polar
3z²-r²	-1.576
x²-y²	-4.729
xy	1.107
xz	0.000
yz	0.000

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

	x	y	z
x	8.599	1.247	0.000
y	1.247	9.761	0.000
z	0.000	0.000	7.682

<r²> (average value of r²) Å²

<r²>	291.681
(<r²>)^1/2	17.079

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

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G*

States and conformations

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