CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-271.278865
Energy at 298.15K	-271.292582
Nuclear repulsion energy	249.842113

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	2954	47.16
2	A'	3211	2923	62.65
3	A'	3161	2878	51.17
4	A'	3151	2869	20.70
5	A'	3140	2859	55.46
6	A'	3123	2844	81.63
7	A'	3102	2824	31.03
8	A'	1651	1503	2.88
9	A'	1628	1482	2.52
10	A'	1624	1478	8.83
11	A'	1616	1471	0.81
12	A'	1611	1466	0.05
13	A'	1608	1464	0.48
14	A'	1566	1425	32.71
15	A'	1539	1401	0.61
16	A'	1514	1378	2.26
17	A'	1413	1286	4.21
18	A'	1348	1227	85.81
19	A'	1279	1165	180.42
20	A'	1219	1110	11.93
21	A'	1135	1033	1.40
22	A'	1098	1000	6.78
23	A'	1070	974	19.14
24	A'	963	877	5.16
25	A'	523	476	1.23
26	A'	407	370	2.89
27	A'	335	305	0.79
28	A'	151	137	0.87
29	A"	3212	2925	134.30
30	A"	3195	2909	14.02
31	A"	3160	2877	78.62
32	A"	3157	2874	4.76
33	A"	3123	2844	40.71
34	A"	1615	1470	3.83
35	A"	1614	1470	8.39
36	A"	1433	1304	0.02
37	A"	1429	1301	0.22
38	A"	1362	1240	3.61
39	A"	1303	1187	7.60
40	A"	1275	1161	0.68
41	A"	1027	935	0.08
42	A"	874	796	0.56
43	A"	793	722	1.56
44	A"	266	242	0.45
45	A"	234	213	3.87
46	A"	144	131	1.05
47	A"	111	101	1.02
48	A"	78	71	1.59

Unscaled Zero Point Vibrational Energy (zpe) 38416.3 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 34974.2 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/aug-cc-pVTZ

A	B	C
0.56434	0.04053	0.03917

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.490	2.763	0.000
C2	1.429	1.239	0.000
C3	-1.569	-2.598	0.000
O4	-1.391	-1.221	0.000
C5	-0.058	-0.811	0.000
C6	0.000	0.703	0.000
H7	-2.631	-2.795	0.000
H8	2.515	3.114	0.000
H9	0.999	3.173	0.876
H10	0.999	3.173	-0.876
H11	1.958	0.859	0.870
H12	1.958	0.859	-0.870
H13	-1.129	-3.058	0.883
H14	-1.129	-3.058	-0.883
H15	-0.533	1.071	-0.871
H16	-0.533	1.071	0.871
H17	0.453	-1.208	-0.877
H18	0.453	-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		1.5249	6.1722	4.9158	3.8945	2.5416	6.9185	1.0838	1.0847	1.0847	2.1445	2.1445	6.4427	6.4427	2.7773	2.7773	4.1962	4.1962
C2	1.5249		4.8693	3.7415	2.5324	1.5257	5.7230	2.1670	2.1663	2.1663	1.0866	1.0866	5.0771	5.0771	2.1532	2.1532	2.7763	2.7763
C3	6.1722	4.8693		1.3889	2.3403	3.6556	1.0803	7.0220	6.3773	6.3773	5.0151	5.0151	1.0881	1.0881	3.9108	3.9108	2.6060	2.6060
O4	4.9158	3.7415	1.3889		1.3939	2.3742	2.0040	5.8348	5.0778	5.0778	4.0369	4.0369	2.0544	2.0544	2.5972	2.5972	2.0413	2.0413
C5	3.8945	2.5324	2.3403	1.3939		1.5155	3.2489	4.6932	4.2139	4.2139	2.7589	2.7589	2.6403	2.6403	2.1273	2.1273	1.0900	1.0900
C6	2.5416	1.5257	3.6556	2.3742	1.5155		4.3772	3.4837	2.8043	2.8043	2.1482	2.1482	4.0245	4.0245	1.0853	1.0853	2.1509	2.1509
H7	6.9185	5.7230	1.0803	2.0040	3.2489	4.3772		7.8355	7.0397	7.0397	5.9304	5.9304	1.7626	1.7626	4.4835	4.4835	3.5776	3.5776
H8	1.0838	2.1670	7.0220	5.8348	4.6932	3.4837	7.8355		1.7521	1.7521	2.4799	2.4799	7.2208	7.2208	3.7717	3.7717	4.8681	4.8681
H9	1.0847	2.1663	6.3773	5.0778	4.2139	2.8043	7.0397	1.7521		1.7514	2.5050	3.0530	6.5838	6.8145	3.1332	2.6013	4.7500	4.4146
H10	1.0847	2.1663	6.3773	5.0778	4.2139	2.8043	7.0397	1.7521	1.7514		3.0530	2.5050	6.8145	6.5838	2.6013	3.1332	4.4146	4.7500
H11	2.1445	1.0866	5.0151	4.0369	2.7589	2.1482	5.9304	2.4799	2.5050	3.0530		1.7391	4.9867	5.2855	3.0466	2.5007	3.0967	2.5570
H12	2.1445	1.0866	5.0151	4.0369	2.7589	2.1482	5.9304	2.4799	3.0530	2.5050	1.7391		5.2855	4.9867	2.5007	3.0466	2.5570	3.0967
H13	6.4427	5.0771	1.0881	2.0544	2.6403	4.0245	1.7626	7.2208	6.5838	6.8145	4.9867	5.2855		1.7650	4.5246	4.1711	3.0032	2.4335
H14	6.4427	5.0771	1.0881	2.0544	2.6403	4.0245	1.7626	7.2208	6.8145	6.5838	5.2855	4.9867	1.7650		4.1711	4.5246	2.4335	3.0032
H15	2.7773	2.1532	3.9108	2.5972	2.1273	1.0853	4.4835	3.7717	3.1332	2.6013	3.0466	2.5007	4.5246	4.1711		1.7416	2.4827	3.0365
H16	2.7773	2.1532	3.9108	2.5972	2.1273	1.0853	4.4835	3.7717	2.6013	3.1332	2.5007	3.0466	4.1711	4.5246	1.7416		3.0365	2.4827
H17	4.1962	2.7763	2.6060	2.0413	1.0900	2.1509	3.5776	4.8681	4.7500	4.4146	3.0967	2.5570	3.0032	2.4335	2.4827	3.0365		1.7548
H18	4.1962	2.7763	2.6060	2.0413	1.0900	2.1509	3.5776	4.8681	4.4146	4.7500	2.5570	3.0967	2.4335	3.0032	3.0365	2.4827	1.7548

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	112.847	C1	C2	H11	109.251
C1	C2	H12	109.251	C2	C1	H8	111.205
C2	C1	H9	111.101	C2	C1	H10	111.101
C2	C6	C5	112.753	C2	C6	H15	109.962
C2	C6	H16	109.962	C3	O4	C5	114.493
O4	C3	H7	107.852	O4	C3	H13	111.499
O4	C3	H14	111.499	O4	C5	C6	109.310
O4	C5	H17	109.932	O4	C5	H18	109.932
C5	C6	H15	108.631	C5	C6	H16	108.631
C6	C2	H11	109.490	C6	C2	H12	109.490
C6	C5	H17	110.218	C6	C5	H18	110.218
H7	C3	H13	108.759	H7	C3	H14	108.759
H8	C1	H9	107.796	H8	C1	H10	107.796
H9	C1	H10	107.678	H11	C2	H12	106.298
H13	C3	H14	108.404	H15	C6	H16	106.705
H17	C5	H18	107.208

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.981
2	C	-0.416
3	C	-0.914
4	O	-0.625
5	C	-0.165
6	C	-0.326
7	H	0.342
8	H	0.285
9	H	0.268
10	H	0.268
11	H	0.253
12	H	0.253
13	H	0.338
14	H	0.338
15	H	0.265
16	H	0.265
17	H	0.276
18	H	0.276

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

	x	y	z	Total
	1.028	-0.711	0.000	1.250
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.854	0.946	0.000
y	0.946	-37.154	0.000
z	0.000	0.000	-39.521

Traceless
	x	y	z
x	-3.516	0.946	0.000
y	0.946	3.533	0.000
z	0.000	0.000	-0.018

Polar
3z²-r²	-0.035
x²-y²	-4.699
xy	0.946
xz	0.000
yz	0.000

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

	x	y	z
x	9.602	1.229	0.000
y	1.229	10.968	0.000
z	0.000	0.000	8.460

<r²> (average value of r²) Å²

<r²>	291.975
(<r²>)^1/2	17.087

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

using model chemistry: HF/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

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