CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-271.284836
Energy at 298.15K	-271.298529
HF Energy	-271.284836
Nuclear repulsion energy	249.881701

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	2943	49.32
2	A'	3214	2913	62.79
3	A'	3164	2868	52.26
4	A'	3154	2859	20.88
5	A'	3144	2849	54.74
6	A'	3127	2834	80.43
7	A'	3104	2814	30.84
8	A'	1653	1499	2.37
9	A'	1629	1476	2.80
10	A'	1625	1473	8.69
11	A'	1617	1465	0.96
12	A'	1612	1461	0.14
13	A'	1608	1458	0.43
14	A'	1567	1420	34.02
15	A'	1539	1395	0.74
16	A'	1514	1372	2.15
17	A'	1413	1281	4.41
18	A'	1349	1223	86.02
19	A'	1280	1160	180.38
20	A'	1219	1105	11.37
21	A'	1135	1029	1.42
22	A'	1098	995	7.17
23	A'	1070	970	18.97
24	A'	963	873	5.09
25	A'	523	474	1.22
26	A'	407	369	2.85
27	A'	335	304	0.80
28	A'	150	136	0.85
29	A"	3216	2915	135.38
30	A"	3199	2899	14.75
31	A"	3164	2867	81.47
32	A"	3161	2865	4.79
33	A"	3126	2834	42.77
34	A"	1615	1464	3.03
35	A"	1614	1463	9.15
36	A"	1432	1298	0.02
37	A"	1429	1295	0.23
38	A"	1362	1234	4.02
39	A"	1304	1182	7.77
40	A"	1277	1157	0.54
41	A"	1026	930	0.10
42	A"	874	793	0.60
43	A"	794	719	1.53
44	A"	266	241	0.46
45	A"	234	212	3.95
46	A"	144	130	1.01
47	A"	111	101	0.93
48	A"	77	70	1.60

Unscaled Zero Point Vibrational Energy (zpe) 38441.8 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 34843.7 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/Def2TZVPP

A	B	C
0.56453	0.04055	0.03919

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.481	2.766	0.000
C2	1.426	1.243	0.000
C3	-1.564	-2.601	0.000
O4	-1.387	-1.224	0.000
C5	-0.055	-0.812	0.000
C6	0.000	0.703	0.000
H7	-2.626	-2.801	0.000
H8	2.505	3.122	0.000
H9	0.989	3.174	0.876
H10	0.989	3.174	-0.876
H11	1.957	0.865	0.870
H12	1.957	0.865	-0.870
H13	-1.122	-3.059	0.882
H14	-1.122	-3.059	-0.882
H15	-0.534	1.068	-0.871
H16	-0.534	1.068	0.871
H17	0.455	-1.208	-0.877
H18	0.455	-1.208	0.877

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5246	6.1715	4.9144	3.8943	2.5404	6.9186	1.0837	1.0845	1.0845	2.1440	2.1440	6.4408	6.4408	2.7762	2.7762	4.1974	4.1974
C2	1.5246		4.8703	3.7416	2.5332	1.5251	5.7248	2.1668	2.1655	2.1655	1.0864	1.0864	5.0765	5.0765	2.1525	2.1525	2.7782	2.7782
C3	6.1715	4.8703		1.3888	2.3406	3.6555	1.0803	7.0224	6.3751	6.3751	5.0170	5.0170	1.0877	1.0877	3.9090	3.9090	2.6056	2.6056
O4	4.9144	3.7416	1.3888		1.3940	2.3740	2.0055	5.8340	5.0750	5.0750	4.0376	4.0376	2.0529	2.0529	2.5956	2.5956	2.0407	2.0407
C5	3.8943	2.5332	2.3406	1.3940		1.5155	3.2502	4.6937	4.2127	4.2127	2.7600	2.7600	2.6386	2.6386	2.1262	2.1262	1.0897	1.0897
C6	2.5404	1.5251	3.6555	2.3740	1.5155		4.3786	3.4826	2.8024	2.8024	2.1474	2.1474	4.0227	4.0227	1.0850	1.0850	2.1511	2.1511
H7	6.9186	5.7248	1.0803	2.0055	3.2502	4.3786		7.8364	7.0383	7.0383	5.9328	5.9328	1.7626	1.7626	4.4834	4.4834	3.5779	3.5779
H8	1.0837	2.1668	7.0224	5.8340	4.6937	3.4826	7.8364		1.7520	1.7520	2.4798	2.4798	7.2200	7.2200	3.7705	3.7705	4.8702	4.8702
H9	1.0845	2.1655	6.3751	5.0750	4.2127	2.8024	7.0383	1.7520		1.7514	2.5039	3.0521	6.5803	6.8111	3.1317	2.5995	4.7499	4.4147
H10	1.0845	2.1655	6.3751	5.0750	4.2127	2.8024	7.0383	1.7520	1.7514		3.0521	2.5039	6.8111	6.5803	2.5995	3.1317	4.4147	4.7499
H11	2.1440	1.0864	5.0170	4.0376	2.7600	2.1474	5.9328	2.4798	2.5039	3.0521		1.7392	4.9872	5.2859	3.0457	2.4994	3.0990	2.5598
H12	2.1440	1.0864	5.0170	4.0376	2.7600	2.1474	5.9328	2.4798	3.0521	2.5039	1.7392		5.2859	4.9872	2.4994	3.0457	2.5598	3.0990
H13	6.4408	5.0765	1.0877	2.0529	2.6386	4.0227	1.7626	7.2200	6.5803	6.8111	4.9872	5.2859		1.7644	4.5214	4.1678	3.0011	2.4313
H14	6.4408	5.0765	1.0877	2.0529	2.6386	4.0227	1.7626	7.2200	6.8111	6.5803	5.2859	4.9872	1.7644		4.1678	4.5214	2.4313	3.0011
H15	2.7762	2.1525	3.9090	2.5956	2.1262	1.0850	4.4834	3.7705	3.1317	2.5995	3.0457	2.4994	4.5214	4.1678		1.7417	2.4817	3.0355
H16	2.7762	2.1525	3.9090	2.5956	2.1262	1.0850	4.4834	3.7705	2.5995	3.1317	2.4994	3.0457	4.1678	4.5214	1.7417		3.0355	2.4817
H17	4.1974	2.7782	2.6056	2.0407	1.0897	2.1511	3.5779	4.8702	4.7499	4.4147	3.0990	2.5598	3.0011	2.4313	2.4817	3.0355		1.7544
H18	4.1974	2.7782	2.6056	2.0407	1.0897	2.1511	3.5779	4.8702	4.4147	4.7499	2.5598	3.0990	2.4313	3.0011	3.0355	2.4817	1.7544

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	112.813	C1	C2	H11	109.251
C1	C2	H12	109.251	C2	C1	H8	111.218
C2	C1	H9	111.067	C2	C1	H10	111.067
C2	C6	C5	112.839	C2	C6	H15	109.966
C2	C6	H16	109.966	C3	O4	C5	114.515
O4	C3	H7	107.987	O4	C3	H13	111.408
O4	C3	H14	111.408	O4	C5	C6	109.289
O4	C5	H17	109.899	O4	C5	H18	109.899
C5	C6	H15	108.556	C5	C6	H16	108.556
C6	C2	H11	109.484	C6	C2	H12	109.484
C6	C5	H17	110.252	C6	C5	H18	110.252
H7	C3	H13	108.784	H7	C3	H14	108.784
H8	C1	H9	107.813	H8	C1	H10	107.813
H9	C1	H10	107.703	H11	C2	H12	106.351
H13	C3	H14	108.406	H15	C6	H16	106.757
H17	C5	H18	107.228

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.189
2	C	-0.039
3	C	0.015
4	O	-0.395
5	C	0.148
6	C	-0.032
7	H	0.074
8	H	0.060
9	H	0.050
10	H	0.050
11	H	0.028
12	H	0.028
13	H	0.045
14	H	0.045
15	H	0.035
16	H	0.035
17	H	0.022
18	H	0.022

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

	x	y	z	Total
	1.000	-0.717	0.000	1.231
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.769	0.977	0.000
y	0.977	-37.119	0.000
z	0.000	0.000	-39.579

Traceless
	x	y	z
x	-3.420	0.977	0.000
y	0.977	3.554	0.000
z	0.000	0.000	-0.135

Polar
3z²-r²	-0.269
x²-y²	-4.649
xy	0.977
xz	0.000
yz	0.000

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

	x	y	z
x	9.331	1.216	0.000
y	1.216	10.596	0.000
z	0.000	0.000	8.303

<r²> (average value of r²) Å²

<r²>	291.893
(<r²>)^1/2	17.085

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

using model chemistry: HF/Def2TZVPP

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/Def2TZVPP

States and conformations

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