CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-272.975137
Energy at 298.15K	-272.988486
Nuclear repulsion energy	249.043840

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	3006	32.43
2	A'	3126	2991	39.08
3	A'	3054	2922	52.40
4	A'	3048	2916	20.38
5	A'	3035	2904	22.10
6	A'	2988	2859	83.73
7	A'	2965	2836	38.17
8	A'	1535	1468	3.18
9	A'	1513	1447	3.55
10	A'	1507	1442	14.61
11	A'	1499	1434	0.45
12	A'	1493	1428	0.03
13	A'	1482	1418	0.11
14	A'	1437	1375	26.11
15	A'	1415	1353	3.03
16	A'	1391	1330	1.37
17	A'	1298	1242	3.25
18	A'	1236	1182	53.47
19	A'	1191	1139	142.20
20	A'	1141	1091	11.34
21	A'	1092	1045	0.95
22	A'	1054	1009	2.45
23	A'	1003	960	22.94
24	A'	916	876	6.24
25	A'	488	467	1.01
26	A'	385	368	2.88
27	A'	311	298	0.78
28	A'	136	130	0.94
29	A"	3121	2986	66.23
30	A"	3099	2965	30.57
31	A"	3064	2932	4.90
32	A"	3035	2904	67.00
33	A"	2994	2864	62.89
34	A"	1501	1436	8.55
35	A"	1485	1421	7.98
36	A"	1328	1271	0.05
37	A"	1317	1260	0.10
38	A"	1257	1202	2.74
39	A"	1203	1151	6.16
40	A"	1176	1125	0.09
41	A"	956	915	0.00
42	A"	819	784	0.56
43	A"	748	716	3.49
44	A"	249	238	0.75
45	A"	227	217	2.55
46	A"	136	130	1.39
47	A"	98	94	1.38
48	A"	73	70	0.98

Unscaled Zero Point Vibrational Energy (zpe) 36383.1 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 34807.8 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 mPW1PW91/6-311G**

A	B	C
0.55299	0.04055	0.03916

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.474	2.768	0.000
C2	1.424	1.246	0.000
C3	-1.544	-2.611	0.000
O4	-1.402	-1.217	0.000
C5	-0.055	-0.811	0.000
C6	0.000	0.702	0.000
H7	-2.612	-2.831	0.000
H8	2.503	3.135	0.000
H9	0.974	3.179	0.882
H10	0.974	3.179	-0.882
H11	1.960	0.864	0.876
H12	1.960	0.864	-0.876
H13	-1.089	-3.067	0.891
H14	-1.089	-3.067	-0.891
H15	-0.543	1.068	-0.877
H16	-0.543	1.068	0.877
H17	0.463	-1.213	-0.886
H18	0.463	-1.213	0.886

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5229	6.1680	4.9143	3.8920	2.5385	6.9310	1.0922	1.0933	1.0933	2.1521	2.1521	6.4349	6.4349	2.7799	2.7799	4.2018	4.2018
C2	1.5229		4.8667	3.7482	2.5333	1.5242	5.7361	2.1752	2.1710	2.1710	1.0960	1.0960	5.0703	5.0703	2.1604	2.1604	2.7846	2.7846
C3	6.1680	4.8667		1.4012	2.3362	3.6546	1.0897	7.0278	6.3749	6.3749	5.0118	5.0118	1.0994	1.0994	3.9122	3.9122	2.6016	2.6016
O4	4.9143	3.7482	1.4012		1.4067	2.3759	2.0169	5.8465	5.0739	5.0739	4.0493	4.0493	2.0768	2.0768	2.5938	2.5938	2.0643	2.0643
C5	3.8920	2.5333	2.3362	1.4067		1.5134	3.2582	4.7021	4.2135	4.2135	2.7624	2.7624	2.6366	2.6366	2.1301	2.1301	1.1021	1.1021
C6	2.5385	1.5242	3.6546	2.3759	1.5134		4.3927	3.4907	2.8042	2.8042	2.1530	2.1530	4.0222	4.0222	1.0947	1.0947	2.1594	2.1594
H7	6.9310	5.7361	1.0897	2.0169	3.2582	4.3927		7.8577	7.0533	7.0533	5.9426	5.9426	1.7797	1.7797	4.4998	4.4998	3.5853	3.5853
H8	1.0922	2.1752	7.0278	5.8465	4.7021	3.4907	7.8577		1.7649	1.7649	2.4940	2.4940	7.2217	7.2217	3.7837	3.7837	4.8833	4.8833
H9	1.0933	2.1710	6.3749	5.0739	4.2135	2.8042	7.0533	1.7649		1.7634	2.5163	3.0692	6.5774	6.8120	3.1387	2.5995	4.7613	4.4210
H10	1.0933	2.1710	6.3749	5.0739	4.2135	2.8042	7.0533	1.7649	1.7634		3.0692	2.5163	6.8120	6.5774	2.5995	3.1387	4.4210	4.7613
H11	2.1521	1.0960	5.0118	4.0493	2.7624	2.1530	5.9426	2.4940	2.5163	3.0692		1.7511	4.9743	5.2786	3.0625	2.5112	3.1074	2.5598
H12	2.1521	1.0960	5.0118	4.0493	2.7624	2.1530	5.9426	2.4940	3.0692	2.5163	1.7511		5.2786	4.9743	2.5112	3.0625	2.5598	3.1074
H13	6.4349	5.0703	1.0994	2.0768	2.6366	4.0222	1.7797	7.2217	6.5774	6.8120	4.9743	5.2786		1.7816	4.5298	4.1704	3.0005	2.4178
H14	6.4349	5.0703	1.0994	2.0768	2.6366	4.0222	1.7797	7.2217	6.8120	6.5774	5.2786	4.9743	1.7816		4.1704	4.5298	2.4178	3.0005
H15	2.7799	2.1604	3.9122	2.5938	2.1301	1.0947	4.4998	3.7837	3.1387	2.5995	3.0625	2.5112	4.5298	4.1704		1.7549	2.4922	3.0531
H16	2.7799	2.1604	3.9122	2.5938	2.1301	1.0947	4.4998	3.7837	2.5995	3.1387	2.5112	3.0625	4.1704	4.5298	1.7549		3.0531	2.4922
H17	4.2018	2.7846	2.6016	2.0643	1.1021	2.1594	3.5853	4.8833	4.7613	4.4210	3.1074	2.5598	3.0005	2.4178	2.4922	3.0531		1.7723
H18	4.2018	2.7846	2.6016	2.0643	1.1021	2.1594	3.5853	4.8833	4.4210	4.7613	2.5598	3.1074	2.4178	3.0005	3.0531	2.4922	1.7723

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	112.835	C1	C2	H11	109.444
C1	C2	H12	109.444	C2	C1	H8	111.505
C2	C1	H9	111.104	C2	C1	H10	111.104
C2	C6	C5	113.018	C2	C6	H15	110.079
C2	C6	H16	110.079	C3	O4	C5	112.614
O4	C3	H7	107.479	O4	C3	H13	111.740
O4	C3	H14	111.740	O4	C5	C6	108.853
O4	C5	H17	110.152	O4	C5	H18	110.152
C5	C6	H15	108.446	C5	C6	H16	108.446
C6	C2	H11	109.422	C6	C2	H12	109.422
C6	C5	H17	110.317	C6	C5	H18	110.317
H7	C3	H13	108.780	H7	C3	H14	108.780
H8	C1	H9	107.720	H8	C1	H10	107.720
H9	C1	H10	107.504	H11	C2	H12	106.048
H13	C3	H14	108.246	H15	C6	H16	106.545
H17	C5	H18	107.042

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.326
2	C	-0.281
3	C	-0.138
4	O	-0.363
5	C	0.000
6	C	-0.270
7	H	0.124
8	H	0.121
9	H	0.119
10	H	0.119
11	H	0.122
12	H	0.122
13	H	0.097
14	H	0.097
15	H	0.131
16	H	0.131
17	H	0.098
18	H	0.098

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

	x	y	z	Total
	0.940	-0.690	0.000	1.166
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.259	1.165	0.000
y	1.165	-36.514	0.000
z	0.000	0.000	-39.510

Traceless
	x	y	z
x	-3.247	1.165	0.000
y	1.165	3.870	0.000
z	0.000	0.000	-0.623

Polar
3z²-r²	-1.246
x²-y²	-4.744
xy	1.165
xz	0.000
yz	0.000

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

	x	y	z
x	9.278	1.323	0.000
y	1.323	10.720	0.000
z	0.000	0.000	8.184

<r²> (average value of r²) Å²

<r²>	292.006
(<r²>)^1/2	17.088

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

using model chemistry: mPW1PW91/6-311G**

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: mPW1PW91/6-311G**

States and conformations

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