CCCBDB calculation results Page

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

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-271.246030
Energy at 298.15K	-271.259734
Nuclear repulsion energy	249.540521

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 HF/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3258	2960	52.70
2	A'	3219	2924	66.90
3	A'	3168	2878	48.19
4	A'	3156	2867	21.61
5	A'	3146	2858	65.51
6	A'	3130	2843	79.61
7	A'	3109	2825	28.71
8	A'	1657	1505	1.98
9	A'	1629	1480	3.92
10	A'	1627	1478	8.09
11	A'	1618	1470	1.77
12	A'	1612	1465	0.22
13	A'	1609	1462	0.45
14	A'	1571	1427	40.78
15	A'	1539	1398	0.62
16	A'	1512	1374	2.75
17	A'	1410	1281	4.51
18	A'	1350	1226	91.56
19	A'	1283	1166	168.94
20	A'	1220	1108	10.29
21	A'	1138	1034	1.30
22	A'	1100	1000	7.09
23	A'	1074	976	20.76
24	A'	964	876	5.24
25	A'	523	475	1.17
26	A'	407	370	3.01
27	A'	334	304	0.83
28	A'	150	136	1.00
29	A"	3221	2926	151.45
30	A"	3205	2912	12.93
31	A"	3170	2880	94.38
32	A"	3166	2876	6.80
33	A"	3135	2848	45.46
34	A"	1615	1467	5.94
35	A"	1613	1465	6.13
36	A"	1432	1301	0.00
37	A"	1428	1298	0.28
38	A"	1361	1236	4.62
39	A"	1303	1184	8.63
40	A"	1275	1158	0.60
41	A"	1025	932	0.17
42	A"	877	796	0.79
43	A"	795	723	1.40
44	A"	267	242	0.68
45	A"	235	213	4.52
46	A"	143	130	1.10
47	A"	110	100	1.08
48	A"	78	71	1.87

Unscaled Zero Point Vibrational Energy (zpe) 38480.3 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 34959.4 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 HF/6-311G**

A	B	C
0.56162	0.04047	0.03911

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

Geometric Data calculated at HF/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.476	2.774	0.000
C2	1.427	1.247	0.000
C3	-1.564	-2.604	0.000
O4	-1.385	-1.225	0.000
C5	-0.051	-0.817	0.000
C6	0.000	0.699	0.000
H7	-2.628	-2.798	0.000
H8	2.501	3.134	0.000
H9	0.981	3.181	0.878
H10	0.981	3.181	-0.878
H11	1.960	0.871	0.871
H12	1.960	0.871	-0.871
H13	-1.123	-3.064	0.884
H14	-1.123	-3.064	-0.884
H15	-0.538	1.061	-0.873
H16	-0.538	1.061	0.873
H17	0.461	-1.213	-0.879
H18	0.461	-1.213	0.879

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5275	6.1774	4.9168	3.9020	2.5460	6.9201	1.0860	1.0868	1.0868	2.1481	2.1481	6.4513	6.4513	2.7841	2.7841	4.2069	4.2069
C2	1.5275		4.8757	3.7439	2.5385	1.5282	5.7274	2.1709	2.1701	2.1701	1.0888	1.0888	5.0863	5.0863	2.1580	2.1580	2.7852	2.7852
C3	6.1774	4.8757		1.3906	2.3412	3.6546	1.0819	7.0313	6.3805	6.3805	5.0252	5.0252	1.0900	1.0900	3.9047	3.9047	2.6091	2.6091
O4	4.9168	3.7439	1.3906		1.3952	2.3708	2.0049	5.8392	5.0773	5.0773	4.0427	4.0427	2.0577	2.0577	2.5894	2.5894	2.0450	2.0450
C5	3.9020	2.5385	2.3412	1.3952		1.5171	3.2505	4.7031	4.2213	4.2213	2.7665	2.7665	2.6422	2.6422	2.1277	2.1277	1.0919	1.0919
C6	2.5460	1.5282	3.6546	2.3708	1.5171		4.3746	3.4899	2.8091	2.8091	2.1521	2.1521	4.0258	4.0258	1.0873	1.0873	2.1546	2.1546
H7	6.9201	5.7274	1.0819	2.0049	3.2505	4.3746		7.8414	7.0386	7.0386	5.9391	5.9391	1.7658	1.7658	4.4746	4.4746	3.5816	3.5816
H8	1.0860	2.1709	7.0313	5.8392	4.7031	3.4899	7.8414		1.7557	1.7557	2.4842	2.4842	7.2337	7.2337	3.7804	3.7804	4.8813	4.8813
H9	1.0868	2.1701	6.3805	5.0773	4.2213	2.8091	7.0386	1.7557		1.7552	2.5091	3.0585	6.5901	6.8215	3.1406	2.6078	4.7607	4.4246
H10	1.0868	2.1701	6.3805	5.0773	4.2213	2.8091	7.0386	1.7557	1.7552		3.0585	2.5091	6.8215	6.5901	2.6078	3.1406	4.4246	4.7607
H11	2.1481	1.0888	5.0252	4.0427	2.7665	2.1521	5.9391	2.4842	2.5091	3.0585		1.7429	4.9993	5.2986	3.0529	2.5058	3.1074	2.5673
H12	2.1481	1.0888	5.0252	4.0427	2.7665	2.1521	5.9391	2.4842	3.0585	2.5091	1.7429		5.2986	4.9993	2.5058	3.0529	2.5673	3.1074
H13	6.4513	5.0863	1.0900	2.0577	2.6422	4.0258	1.7658	7.2337	6.5901	6.8215	4.9993	5.2986		1.7688	4.5220	4.1668	3.0078	2.4364
H14	6.4513	5.0863	1.0900	2.0577	2.6422	4.0258	1.7658	7.2337	6.8215	6.5901	5.2986	4.9993	1.7688		4.1668	4.5220	2.4364	3.0078
H15	2.7841	2.1580	3.9047	2.5894	2.1277	1.0873	4.4746	3.7804	3.1406	2.6078	3.0529	2.5058	4.5220	4.1668		1.7450	2.4842	3.0398
H16	2.7841	2.1580	3.9047	2.5894	2.1277	1.0873	4.4746	3.7804	2.6078	3.1406	2.5058	3.0529	4.1668	4.5220	1.7450		3.0398	2.4842
H17	4.2069	2.7852	2.6091	2.0450	1.0919	2.1546	3.5816	4.8813	4.7607	4.4246	3.1074	2.5673	3.0078	2.4364	2.4842	3.0398		1.7587
H18	4.2069	2.7852	2.6091	2.0450	1.0919	2.1546	3.5816	4.8813	4.4246	4.7607	2.5673	3.1074	2.4364	3.0078	3.0398	2.4842	1.7587

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	112.855	C1	C2	H11	109.231
C1	C2	H12	109.231	C2	C1	H8	111.202
C2	C1	H9	111.086	C2	C1	H10	111.086
C2	C6	C5	112.929	C2	C6	H15	110.050
C2	C6	H16	110.050	C3	O4	C5	114.368
O4	C3	H7	107.706	O4	C3	H13	111.522
O4	C3	H14	111.522	O4	C5	C6	108.918
O4	C5	H17	110.024	O4	C5	H18	110.024
C5	C6	H15	108.434	C5	C6	H16	108.434
C6	C2	H11	109.493	C6	C2	H12	109.493
C6	C5	H17	110.285	C6	C5	H18	110.285
H7	C3	H13	108.780	H7	C3	H14	108.780
H8	C1	H9	107.802	H8	C1	H10	107.802
H9	C1	H10	107.699	H11	C2	H12	106.327
H13	C3	H14	108.460	H15	C6	H16	106.733
H17	C5	H18	107.295

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.230
2	C	-0.213
3	C	0.001
4	O	-0.470
5	C	0.137
6	C	-0.207
7	H	0.094
8	H	0.091
9	H	0.087
10	H	0.087
11	H	0.087
12	H	0.087
13	H	0.065
14	H	0.065
15	H	0.097
16	H	0.097
17	H	0.063
18	H	0.063

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

	x	y	z	Total
	1.019	-0.817	0.000	1.306
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.791	1.110	0.000
y	1.110	-36.662	0.000
z	0.000	0.000	-39.688

Traceless
	x	y	z
x	-3.615	1.110	0.000
y	1.110	4.077	0.000
z	0.000	0.000	-0.462

Polar
3z²-r²	-0.924
x²-y²	-5.128
xy	1.110
xz	0.000
yz	0.000

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

	x	y	z
x	8.728	1.111	0.000
y	1.111	9.848	0.000
z	0.000	0.000	7.815

<r²> (average value of r²) Å²

<r²>	292.400
(<r²>)^1/2	17.100

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

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

States and conformations

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