CCCBDB calculation results Page

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

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-271.268473
Energy at 298.15K	-271.282178
HF Energy	-271.268473
Nuclear repulsion energy	249.679957

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3258	2960	49.50
2	A'	3222	2927	64.48
3	A'	3174	2884	46.49
4	A'	3160	2871	20.96
5	A'	3151	2863	60.95
6	A'	3133	2847	81.24
7	A'	3113	2828	29.82
8	A'	1659	1508	2.05
9	A'	1632	1483	3.68
10	A'	1628	1479	8.65
11	A'	1620	1472	1.54
12	A'	1614	1467	0.33
13	A'	1612	1465	0.82
14	A'	1573	1429	38.93
15	A'	1542	1401	0.69
16	A'	1515	1377	2.13
17	A'	1414	1285	3.80
18	A'	1349	1226	78.71
19	A'	1278	1161	179.76
20	A'	1220	1109	12.18
21	A'	1134	1031	1.51
22	A'	1097	997	7.24
23	A'	1070	973	21.05
24	A'	964	876	5.33
25	A'	524	476	1.05
26	A'	407	370	3.18
27	A'	335	305	0.85
28	A'	151	137	0.99
29	A"	3225	2930	146.32
30	A"	3209	2916	6.18
31	A"	3173	2883	87.91
32	A"	3171	2881	4.59
33	A"	3137	2850	43.98
34	A"	1617	1469	6.18
35	A"	1614	1467	6.21
36	A"	1433	1302	0.01
37	A"	1430	1299	0.18
38	A"	1364	1239	4.60
39	A"	1306	1186	7.71
40	A"	1278	1161	0.57
41	A"	1028	934	0.11
42	A"	878	798	0.63
43	A"	797	724	1.24
44	A"	264	240	0.69
45	A"	237	215	4.47
46	A"	143	130	1.35
47	A"	109	99	1.05
48	A"	77	70	1.91

Unscaled Zero Point Vibrational Energy (zpe) 38518.7 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 34998.1 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/TZVP

A	B	C
0.56287	0.04050	0.03914

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

Geometric Data calculated at HF/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.494	2.762	0.000
C2	1.431	1.237	0.000
C3	-1.571	-2.598	0.000
O4	-1.394	-1.219	0.000
C5	-0.059	-0.811	0.000
C6	0.000	0.704	0.000
H7	-2.634	-2.796	0.000
H8	2.520	3.112	0.000
H9	1.003	3.173	0.877
H10	1.003	3.173	-0.877
H11	1.960	0.857	0.870
H12	1.960	0.857	-0.870
H13	-1.130	-3.057	0.883
H14	-1.130	-3.057	-0.883
H15	-0.533	1.071	-0.872
H16	-0.533	1.071	0.872
H17	0.451	-1.208	-0.878
H18	0.451	-1.208	0.878

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5261	6.1748	4.9182	3.8960	2.5431	6.9229	1.0847	1.0855	1.0855	2.1457	2.1457	6.4438	6.4438	2.7795	2.7795	4.1972	4.1972
C2	1.5261		4.8707	3.7436	2.5330	1.5270	5.7260	2.1684	2.1677	2.1677	1.0873	1.0873	5.0771	5.0771	2.1549	2.1549	2.7764	2.7764
C3	6.1748	4.8707		1.3907	2.3410	3.6570	1.0809	7.0249	6.3800	6.3800	5.0166	5.0166	1.0887	1.0887	3.9121	3.9121	2.6069	2.6069
O4	4.9182	3.7436	1.3907		1.3959	2.3752	2.0057	5.8380	5.0799	5.0799	4.0396	4.0396	2.0563	2.0563	2.5976	2.5976	2.0440	2.0440
C5	3.8960	2.5330	2.3410	1.3959		1.5161	3.2508	4.6952	4.2155	4.2155	2.7601	2.7601	2.6401	2.6401	2.1278	2.1278	1.0907	1.0907
C6	2.5431	1.5270	3.6570	2.3752	1.5161		4.3801	3.4859	2.8056	2.8056	2.1500	2.1500	4.0249	4.0249	1.0858	1.0858	2.1515	2.1515
H7	6.9229	5.7260	1.0809	2.0057	3.2508	4.3801		7.8402	7.0444	7.0444	5.9333	5.9333	1.7637	1.7637	4.4865	4.4865	3.5794	3.5794
H8	1.0847	2.1684	7.0249	5.8380	4.6952	3.4859	7.8402		1.7536	1.7536	2.4812	2.4812	7.2221	7.2221	3.7746	3.7746	4.8695	4.8695
H9	1.0855	2.1677	6.3800	5.0799	4.2155	2.8056	7.0444	1.7536		1.7531	2.5060	3.0549	6.5850	6.8161	3.1358	2.6032	4.7513	4.4154
H10	1.0855	2.1677	6.3800	5.0799	4.2155	2.8056	7.0444	1.7536	1.7531		3.0549	2.5060	6.8161	6.5850	2.6032	3.1358	4.4154	4.7513
H11	2.1457	1.0873	5.0166	4.0396	2.7601	2.1500	5.9333	2.4812	2.5060	3.0549		1.7410	4.9866	5.2860	3.0489	2.5020	3.0980	2.5572
H12	2.1457	1.0873	5.0166	4.0396	2.7601	2.1500	5.9333	2.4812	3.0549	2.5060	1.7410		5.2860	4.9866	2.5020	3.0489	2.5572	3.0980
H13	6.4438	5.0771	1.0887	2.0563	2.6401	4.0249	1.7637	7.2221	6.5850	6.8161	4.9866	5.2860		1.7666	4.5253	4.1711	3.0038	2.4330
H14	6.4438	5.0771	1.0887	2.0563	2.6401	4.0249	1.7637	7.2221	6.8161	6.5850	5.2860	4.9866	1.7666		4.1711	4.5253	2.4330	3.0038
H15	2.7795	2.1549	3.9121	2.5976	2.1278	1.0858	4.4865	3.7746	3.1358	2.6032	3.0489	2.5020	4.5253	4.1711		1.7436	2.4824	3.0373
H16	2.7795	2.1549	3.9121	2.5976	2.1278	1.0858	4.4865	3.7746	2.6032	3.1358	2.5020	3.0489	4.1711	4.5253	1.7436		3.0373	2.4824
H17	4.1972	2.7764	2.6069	2.0440	1.0907	2.1515	3.5794	4.8695	4.7513	4.4154	3.0980	2.5572	3.0038	2.4330	2.4824	3.0373		1.7567
H18	4.1972	2.7764	2.6069	2.0440	1.0907	2.1515	3.5794	4.8695	4.4154	4.7513	2.5572	3.0980	2.4330	3.0038	3.0373	2.4824	1.7567

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	112.811	C1	C2	H11	109.226
C1	C2	H12	109.226	C2	C1	H8	111.181
C2	C1	H9	111.086	C2	C1	H10	111.086
C2	C6	C5	112.691	C2	C6	H15	109.977
C2	C6	H16	109.977	C3	O4	C5	114.298
O4	C3	H7	107.827	O4	C3	H13	111.481
O4	C3	H14	111.481	O4	C5	C6	109.237
O4	C5	H17	109.968	O4	C5	H18	109.968
C5	C6	H15	108.597	C5	C6	H16	108.597
C6	C2	H11	109.503	C6	C2	H12	109.503
C6	C5	H17	110.183	C6	C5	H18	110.183
H7	C3	H13	108.764	H7	C3	H14	108.764
H8	C1	H9	107.807	H8	C1	H10	107.807
H9	C1	H10	107.714	H11	C2	H12	106.367
H13	C3	H14	108.455	H15	C6	H16	106.815
H17	C5	H18	107.284

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.265
2	C	-0.089
3	C	-0.055
4	O	-0.316
5	C	0.013
6	C	-0.090
7	H	0.095
8	H	0.089
9	H	0.074
10	H	0.074
11	H	0.058
12	H	0.058
13	H	0.060
14	H	0.060
15	H	0.069
16	H	0.069
17	H	0.046
18	H	0.046

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

	x	y	z	Total
	1.085	-0.822	0.000	1.361
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.011	1.135	0.000
y	1.135	-36.661	0.000
z	0.000	0.000	-39.658

Traceless
	x	y	z
x	-3.851	1.135	0.000
y	1.135	4.174	0.000
z	0.000	0.000	-0.323

Polar
3z²-r²	-0.646
x²-y²	-5.350
xy	1.135
xz	0.000
yz	0.000

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

	x	y	z
x	9.004	1.063	0.000
y	1.063	10.021	0.000
z	0.000	0.000	8.138

<r²> (average value of r²) Å²

<r²>	292.162
(<r²>)^1/2	17.093

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

using model chemistry: HF/TZVP

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/TZVP

States and conformations

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