CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-272.605474
Energy at 298.15K	-272.618648
Nuclear repulsion energy	246.798039

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3055	3037	27.41
2	A'	3051	3033	31.62
3	A'	2966	2948	49.54
4	A'	2962	2945	21.66
5	A'	2947	2930	20.64
6	A'	2881	2864	90.40
7	A'	2851	2835	43.30
8	A'	1455	1446	1.01
9	A'	1434	1426	2.33
10	A'	1426	1417	12.12
11	A'	1420	1412	0.25
12	A'	1413	1405	0.09
13	A'	1404	1395	0.04
14	A'	1364	1356	33.75
15	A'	1347	1339	0.43
16	A'	1324	1316	1.69
17	A'	1233	1226	2.33
18	A'	1172	1165	39.70
19	A'	1138	1132	152.76
20	A'	1096	1089	8.33
21	A'	1062	1056	0.73
22	A'	1025	1020	2.23
23	A'	960	955	21.49
24	A'	887	882	5.24
25	A'	475	472	1.03
26	A'	374	371	2.52
27	A'	303	301	0.59
28	A'	131	130	0.68
29	A"	3042	3025	45.52
30	A"	3012	2994	37.35
31	A"	2979	2962	4.66
32	A"	2926	2909	65.39
33	A"	2880	2863	77.16
34	A"	1419	1411	6.51
35	A"	1398	1390	5.88
36	A"	1269	1261	0.09
37	A"	1251	1243	0.04
38	A"	1193	1186	1.73
39	A"	1146	1140	6.03
40	A"	1116	1109	0.13
41	A"	915	909	0.00
42	A"	789	785	0.44
43	A"	730	725	3.91
44	A"	250	249	0.70
45	A"	232	231	1.67
46	A"	135	134	1.04
47	A"	96	96	1.07
48	A"	71	71	0.64

Unscaled Zero Point Vibrational Energy (zpe) 35000.8 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 34797.8 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 PBEPBE/cc-pVDZ

A	B	C
0.53924	0.04000	0.03862

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.483	2.787	0.000
C2	1.430	1.257	0.000
C3	-1.548	-2.629	0.000
O4	-1.417	-1.223	0.000
C5	-0.056	-0.816	0.000
C6	0.000	0.706	0.000
H7	-2.631	-2.861	0.000
H8	2.526	3.160	0.000
H9	0.975	3.207	0.894
H10	0.975	3.207	-0.894
H11	1.977	0.866	0.888
H12	1.977	0.866	-0.888
H13	-1.081	-3.097	0.903
H14	-1.081	-3.097	-0.903
H15	-0.554	1.079	-0.890
H16	-0.554	1.079	0.890
H17	0.475	-1.227	-0.898
H18	0.475	-1.227	0.898

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5309	6.2066	4.9479	3.9173	2.5549	6.9870	1.1086	1.1102	1.1102	2.1730	2.1730	6.4813	6.4813	2.8025	2.8025	4.2348	4.2348
C2	1.5309		4.8963	3.7752	2.5502	1.5325	5.7834	2.1967	2.1926	2.1926	1.1132	1.1132	5.1066	5.1066	2.1813	2.1813	2.8087	2.8087
C3	6.2066	4.8963		1.4130	2.3488	3.6774	1.1073	7.0799	6.4208	6.4208	5.0427	5.0427	1.1186	1.1186	3.9414	3.9414	2.6204	2.6204
O4	4.9479	3.7752	1.4130		1.4204	2.3931	2.0392	5.8957	5.1126	5.1126	4.0822	4.0822	2.1073	2.1073	2.6142	2.6142	2.0941	2.0941
C5	3.9173	2.5502	2.3488	1.4204		1.5230	3.2885	4.7411	4.2476	4.2476	2.7832	2.7832	2.6590	2.6590	2.1517	2.1517	1.1213	1.1213
C6	2.5549	1.5325	3.6774	2.3931	1.5230		4.4323	3.5222	2.8289	2.8289	2.1726	2.1726	4.0556	4.0556	1.1121	1.1121	2.1840	2.1840
H7	6.9870	5.7834	1.1073	2.0392	3.2885	4.4323		7.9281	7.1147	7.1147	5.9922	5.9922	1.8088	1.8088	4.5421	4.5421	3.6226	3.6226
H8	1.1086	2.1967	7.0799	5.8957	4.7411	3.5222	7.9281		1.7907	1.7907	2.5209	2.5209	7.2791	7.2791	3.8222	3.8222	4.9259	4.9259
H9	1.1102	2.1926	6.4208	5.1126	4.2476	2.8289	7.1147	1.7907		1.7876	2.5458	3.1072	6.6306	6.8697	3.1693	2.6199	4.8082	4.4619
H10	1.1102	2.1926	6.4208	5.1126	4.2476	2.8289	7.1147	1.7907	1.7876		3.1072	2.5458	6.8697	6.6306	2.6199	3.1693	4.4619	4.8082
H11	2.1730	1.1132	5.0427	4.0822	2.7832	2.1726	5.9922	2.5209	2.5458	3.1072		1.7752	5.0055	5.3160	3.0993	2.5391	3.1342	2.5759
H12	2.1730	1.1132	5.0427	4.0822	2.7832	2.1726	5.9922	2.5209	3.1072	2.5458	1.7752		5.3160	5.0055	2.5391	3.0993	2.5759	3.1342
H13	6.4813	5.1066	1.1186	2.1073	2.6590	4.0556	1.8088	7.2791	6.6306	6.8697	5.0055	5.3160		1.8052	4.5750	4.2094	3.0267	2.4329
H14	6.4813	5.1066	1.1186	2.1073	2.6590	4.0556	1.8088	7.2791	6.8697	6.6306	5.3160	5.0055	1.8052		4.2094	4.5750	2.4329	3.0267
H15	2.8025	2.1813	3.9414	2.6142	2.1517	1.1121	4.5421	3.8222	3.1693	2.6199	3.0993	2.5391	4.5750	4.2094		1.7791	2.5254	3.0939
H16	2.8025	2.1813	3.9414	2.6142	2.1517	1.1121	4.5421	3.8222	2.6199	3.1693	2.5391	3.0993	4.2094	4.5750	1.7791		3.0939	2.5254
H17	4.2348	2.8087	2.6204	2.0941	1.1213	2.1840	3.6226	4.9259	4.8082	4.4619	3.1342	2.5759	3.0267	2.4329	2.5254	3.0939		1.7959
H18	4.2348	2.8087	2.6204	2.0941	1.1213	2.1840	3.6226	4.9259	4.4619	4.8082	2.5759	3.1342	2.4329	3.0267	3.0939	2.5254	1.7959

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	113.025	C1	C2	H11	109.519
C1	C2	H12	109.519	C2	C1	H8	111.662
C2	C1	H9	111.238	C2	C1	H10	111.238
C2	C6	C5	113.156	C2	C6	H15	110.121
C2	C6	H16	110.121	C3	O4	C5	111.979
O4	C3	H7	107.400	O4	C3	H13	112.167
O4	C3	H14	112.167	O4	C5	C6	108.739
O4	C5	H17	110.399	O4	C5	H18	110.399
C5	C6	H15	108.478	C5	C6	H16	108.478
C6	C2	H11	109.383	C6	C2	H12	109.383
C6	C5	H17	110.443	C6	C5	H18	110.443
H7	C3	H13	108.711	H7	C3	H14	108.711
H8	C1	H9	107.624	H8	C1	H10	107.624
H9	C1	H10	107.243	H11	C2	H12	105.753
H13	C3	H14	107.596	H15	C6	H16	106.231
H17	C5	H18	106.412

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.045
2	C	-0.089
3	C	0.076
4	O	-0.279
5	C	0.114
6	C	-0.046
7	H	0.036
8	H	0.027
9	H	0.032
10	H	0.032
11	H	0.023
12	H	0.023
13	H	0.015
14	H	0.015
15	H	0.026
16	H	0.026
17	H	0.007
18	H	0.007

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

	x	y	z	Total
	0.786	-0.514	0.000	0.939
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.082	1.112	0.000
y	1.112	-37.152	0.000
z	0.000	0.000	-39.916

Traceless
	x	y	z
x	-2.548	1.112	0.000
y	1.112	3.347	0.000
z	0.000	0.000	-0.799

Polar
3z²-r²	-1.599
x²-y²	-3.930
xy	1.112
xz	0.000
yz	0.000

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

	x	y	z
x	9.543	1.526	0.000
y	1.526	11.240	0.000
z	0.000	0.000	8.356

<r²> (average value of r²) Å²

<r²>	296.202
(<r²>)^1/2	17.211

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

using model chemistry: PBEPBE/cc-pVDZ

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: PBEPBE/cc-pVDZ

States and conformations

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