CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-272.656384
Energy at 298.15K	-272.669569
Nuclear repulsion energy	247.238942

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 PBEPBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3053	3022	35.83
2	A'	3037	3005	44.20
3	A'	2966	2935	67.50
4	A'	2961	2931	18.56
5	A'	2946	2916	20.68
6	A'	2891	2860	99.08
7	A'	2864	2834	43.44
8	A'	1495	1480	2.71
9	A'	1478	1463	3.70
10	A'	1472	1456	16.14
11	A'	1461	1445	0.89
12	A'	1453	1438	0.14
13	A'	1439	1424	0.04
14	A'	1388	1374	23.12
15	A'	1373	1359	6.74
16	A'	1346	1332	0.21
17	A'	1258	1245	1.79
18	A'	1191	1179	22.17
19	A'	1127	1115	137.25
20	A'	1103	1091	34.62
21	A'	1059	1048	1.05
22	A'	1020	1009	1.42
23	A'	958	948	22.57
24	A'	888	878	7.33
25	A'	478	473	0.90
26	A'	374	370	2.91
27	A'	305	302	0.71
28	A'	132	131	0.84
29	A"	3032	3000	72.49
30	A"	3006	2975	37.40
31	A"	2972	2941	4.69
32	A"	2929	2899	77.94
33	A"	2888	2858	78.25
34	A"	1469	1453	9.71
35	A"	1447	1432	8.32
36	A"	1297	1284	0.11
37	A"	1282	1269	0.01
38	A"	1220	1208	2.26
39	A"	1166	1154	5.71
40	A"	1140	1128	0.03
41	A"	932	922	0.01
42	A"	796	788	0.61
43	A"	726	719	3.70
44	A"	246	243	1.40
45	A"	231	228	1.49
46	A"	135	133	1.44
47	A"	95	94	1.19
48	A"	72	71	0.73

Unscaled Zero Point Vibrational Energy (zpe) 35297.0 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 34929.9 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 PBEPBE/6-311G*

A	B	C
0.54283	0.04005	0.03866

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.477	2.788	0.000
C2	1.430	1.258	0.000
C3	-1.544	-2.633	0.000
O4	-1.414	-1.224	0.000
C5	-0.053	-0.815	0.000
C6	0.000	0.705	0.000
H7	-2.619	-2.859	0.000
H8	2.512	3.162	0.000
H9	0.973	3.204	0.888
H10	0.973	3.204	-0.888
H11	1.974	0.873	0.882
H12	1.974	0.873	-0.882
H13	-1.081	-3.090	0.898
H14	-1.081	-3.090	-0.898
H15	-0.550	1.074	-0.884
H16	-0.550	1.074	0.884
H17	0.469	-1.223	-0.894
H18	0.469	-1.223	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		1.5307	6.2056	4.9455	3.9145	2.5530	6.9761	1.1011	1.1022	1.1022	2.1662	2.1662	6.4730	6.4730	2.7975	2.7975	4.2311	4.2311
C2	1.5307		4.8970	3.7749	2.5488	1.5326	5.7743	2.1903	2.1869	2.1869	1.1054	1.1054	5.1004	5.1004	2.1757	2.1757	2.8064	2.8064
C3	6.2056	4.8970		1.4142	2.3508	3.6779	1.0986	7.0734	6.4178	6.4178	5.0440	5.0440	1.1094	1.1094	3.9383	3.9383	2.6152	2.6152
O4	4.9455	3.7749	1.4142		1.4213	2.3926	2.0307	5.8872	5.1085	5.1085	4.0811	4.0811	2.0974	2.0974	2.6099	2.6099	2.0849	2.0849
C5	3.9145	2.5488	2.3508	1.4213		1.5214	3.2805	4.7328	4.2418	4.2418	2.7813	2.7813	2.6529	2.6529	2.1441	2.1441	1.1126	1.1126
C6	2.5530	1.5326	3.6779	2.3926	1.5214		4.4233	3.5138	2.8243	2.8243	2.1682	2.1682	4.0473	4.0473	1.1043	1.1043	2.1766	2.1766
H7	6.9761	5.7743	1.0986	2.0307	3.2805	4.4233		7.9111	7.1028	7.1028	5.9833	5.9833	1.7964	1.7964	4.5313	4.5313	3.6075	3.6075
H8	1.1011	2.1903	7.0734	5.8872	4.7328	3.5138	7.9111		1.7775	1.7775	2.5115	2.5115	7.2667	7.2667	3.8103	3.8103	4.9194	4.9194
H9	1.1022	2.1869	6.4178	5.1085	4.2418	2.8243	7.1028	1.7775		1.7757	2.5366	3.0929	6.6205	6.8571	3.1612	2.6182	4.7983	4.4554
H10	1.1022	2.1869	6.4178	5.1085	4.2418	2.8243	7.1028	1.7775	1.7757		3.0929	2.5366	6.8571	6.6205	2.6182	3.1612	4.4554	4.7983
H11	2.1662	1.1054	5.0440	4.0811	2.7813	2.1682	5.9833	2.5115	2.5366	3.0929		1.7635	5.0035	5.3107	3.0866	2.5318	3.1317	2.5800
H12	2.1662	1.1054	5.0440	4.0811	2.7813	2.1682	5.9833	2.5115	3.0929	2.5366	1.7635		5.3107	5.0035	2.5318	3.0866	2.5800	3.1317
H13	6.4730	5.1004	1.1094	2.0974	2.6529	4.0473	1.7964	7.2667	6.6205	6.8571	5.0035	5.3107		1.7965	4.5605	4.1980	3.0165	2.4266
H14	6.4730	5.1004	1.1094	2.0974	2.6529	4.0473	1.7964	7.2667	6.8571	6.6205	5.3107	5.0035	1.7965		4.1980	4.5605	2.4266	3.0165
H15	2.7975	2.1757	3.9383	2.6099	2.1441	1.1043	4.5313	3.8103	3.1612	2.6182	3.0866	2.5318	4.5605	4.1980		1.7673	2.5133	3.0782
H16	2.7975	2.1757	3.9383	2.6099	2.1441	1.1043	4.5313	3.8103	2.6182	3.1612	2.5318	3.0866	4.1980	4.5605	1.7673		3.0782	2.5133
H17	4.2311	2.8064	2.6152	2.0849	1.1126	2.1766	3.6075	4.9194	4.7983	4.4554	3.1317	2.5800	3.0165	2.4266	2.5133	3.0782		1.7871
H18	4.2311	2.8064	2.6152	2.0849	1.1126	2.1766	3.6075	4.9194	4.4554	4.7983	2.5800	3.1317	2.4266	3.0165	3.0782	2.5133	1.7871

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	112.899	C1	C2	H11	109.456
C1	C2	H12	109.456	C2	C1	H8	111.619
C2	C1	H9	111.282	C2	C1	H10	111.282
C2	C6	C5	113.141	C2	C6	H15	110.134
C2	C6	H16	110.134	C3	O4	C5	112.002
O4	C3	H7	107.156	O4	C3	H13	111.853
O4	C3	H14	111.853	O4	C5	C6	108.743
O4	C5	H17	110.134	O4	C5	H18	110.134
C5	C6	H15	108.441	C5	C6	H16	108.441
C6	C2	H11	109.485	C6	C2	H12	109.485
C6	C5	H17	110.486	C6	C5	H18	110.486
H7	C3	H13	108.892	H7	C3	H14	108.892
H8	C1	H9	107.561	H8	C1	H10	107.561
H9	C1	H10	107.322	H11	C2	H12	105.815
H13	C3	H14	108.124	H15	C6	H16	106.298
H17	C5	H18	106.852

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.636
2	C	-0.427
3	C	-0.458
4	O	-0.290
5	C	-0.202
6	C	-0.440
7	H	0.218
8	H	0.216
9	H	0.214
10	H	0.214
11	H	0.208
12	H	0.208
13	H	0.190
14	H	0.190
15	H	0.216
16	H	0.216
17	H	0.182
18	H	0.182

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

	x	y	z	Total
	0.877	-0.616	0.000	1.072
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.738	1.179	0.000
y	1.179	-37.454	0.000
z	0.000	0.000	-40.147

Traceless
	x	y	z
x	-2.937	1.179	0.000
y	1.179	3.488	0.000
z	0.000	0.000	-0.551

Polar
3z²-r²	-1.103
x²-y²	-4.283
xy	1.179
xz	0.000
yz	0.000

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

	x	y	z
x	9.626	1.420	0.000
y	1.420	11.225	0.000
z	0.000	0.000	8.459

<r²> (average value of r²) Å²

<r²>	295.965
(<r²>)^1/2	17.204

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

using model chemistry: PBEPBE/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: PBEPBE/6-311G*

States and conformations

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