CCCBDB calculation results Page

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

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-272.932138
Energy at 298.15K	-272.945295
Nuclear repulsion energy	244.784539

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 B3LYP/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3039	38.43
2	A'	3124	3003	60.86
3	A'	3053	2935	45.33
4	A'	3033	2915	27.27
5	A'	3024	2907	52.19
6	A'	2993	2877	97.89
7	A'	2974	2859	46.98
8	A'	1541	1482	9.90
9	A'	1532	1472	6.08
10	A'	1521	1463	3.94
11	A'	1518	1459	0.04
12	A'	1514	1455	11.59
13	A'	1484	1427	0.27
14	A'	1436	1381	5.21
15	A'	1428	1373	24.47
16	A'	1392	1338	0.02
17	A'	1319	1268	1.44
18	A'	1200	1154	13.76
19	A'	1143	1099	10.67
20	A'	1106	1064	94.42
21	A'	1096	1053	25.19
22	A'	1041	1001	5.72
23	A'	934	898	6.61
24	A'	890	856	19.09
25	A'	473	455	2.13
26	A'	372	358	3.64
27	A'	304	292	1.29
28	A'	134	129	2.08
29	A"	3126	3005	138.06
30	A"	3110	2990	12.57
31	A"	3064	2945	11.36
32	A"	3060	2942	83.80
33	A"	3020	2903	56.86
34	A"	1521	1462	11.60
35	A"	1504	1446	11.30
36	A"	1320	1269	0.01
37	A"	1313	1262	0.18
38	A"	1250	1202	0.46
39	A"	1191	1145	5.27
40	A"	1146	1102	0.00
41	A"	963	926	0.37
42	A"	832	800	0.28
43	A"	761	732	8.07
44	A"	236	227	0.47
45	A"	213	205	4.34
46	A"	124	119	2.61
47	A"	90	87	2.84
48	A"	67	64	2.36

Unscaled Zero Point Vibrational Energy (zpe) 36324.9 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 34919.1 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 B3LYP/SDD

A	B	C
0.53729	0.03908	0.03773

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

Geometric Data calculated at B3LYP/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.432	2.843	0.000
C2	1.429	1.300	0.000
C3	-1.548	-2.703	0.000
O4	-1.398	-1.259	0.000
C5	-0.008	-0.818	0.000
C6	0.000	0.712	0.000
H7	-2.623	-2.906	0.000
H8	2.455	3.241	0.000
H9	0.917	3.236	0.887
H10	0.917	3.236	-0.887
H11	1.977	0.933	0.882
H12	1.977	0.933	-0.882
H13	-1.092	-3.157	0.896
H14	-1.092	-3.157	-0.896
H15	-0.551	1.066	-0.882
H16	-0.551	1.066	0.882
H17	0.511	-1.210	-0.894
H18	0.511	-1.210	0.894

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5431	6.2963	4.9839	3.9335	2.5672	7.0347	1.0980	1.0986	1.0986	2.1729	2.1729	6.5705	6.5705	2.8053	2.8053	4.2518	4.2518
C2	1.5431		4.9888	3.8133	2.5588	1.5449	5.8396	2.1961	2.1906	2.1906	1.1013	1.1013	5.1980	5.1980	2.1805	2.1805	2.8184	2.8184
C3	6.2963	4.9888		1.4517	2.4349	3.7501	1.0935	7.1670	6.4917	6.4917	5.1412	5.1412	1.1030	1.1030	3.9977	3.9977	2.6956	2.6956
O4	4.9839	3.8133	1.4517		1.4587	2.4171	2.0517	5.9249	5.1339	5.1339	4.1205	4.1205	2.1205	2.1205	2.6275	2.6275	2.1082	2.1082
C5	3.9335	2.5588	2.4349	1.4587		1.5298	3.3462	4.7477	4.2514	4.2514	2.7900	2.7900	2.7296	2.7296	2.1499	2.1499	1.1056	1.1056
C6	2.5672	1.5449	3.7501	2.4171	1.5298		4.4685	3.5248	2.8280	2.8280	2.1763	2.1763	4.1189	4.1189	1.0990	1.0990	2.1809	2.1809
H7	7.0347	5.8396	1.0935	2.0517	3.3462	4.4685		7.9730	7.1440	7.1440	6.0560	6.0560	1.7914	1.7914	4.5655	4.5655	3.6729	3.6729
H8	1.0980	2.1961	7.1670	5.9249	4.7477	3.5248	7.9730		1.7758	1.7758	2.5165	2.5165	7.3703	7.3703	3.8144	3.8144	4.9394	4.9394
H9	1.0986	2.1906	6.4917	5.1339	4.2514	2.8280	7.1440	1.7758		1.7739	2.5352	3.0914	6.7013	6.9344	3.1615	2.6201	4.8072	4.4652
H10	1.0986	2.1906	6.4917	5.1339	4.2514	2.8280	7.1440	1.7758	1.7739		3.0914	2.5352	6.9344	6.7013	2.6201	3.1615	4.4652	4.8072
H11	2.1729	1.1013	5.1412	4.1205	2.7900	2.1763	6.0560	2.5165	2.5352	3.0914		1.7641	5.1137	5.4141	3.0862	2.5321	3.1466	2.5975
H12	2.1729	1.1013	5.1412	4.1205	2.7900	2.1763	6.0560	2.5165	3.0914	2.5352	1.7641		5.4141	5.1137	2.5321	3.0862	2.5975	3.1466
H13	6.5705	5.1980	1.1030	2.1205	2.7296	4.1189	1.7914	7.3703	6.7013	6.9344	5.1137	5.4141		1.7923	4.6140	4.2575	3.0921	2.5213
H14	6.5705	5.1980	1.1030	2.1205	2.7296	4.1189	1.7914	7.3703	6.9344	6.7013	5.4141	5.1137	1.7923		4.2575	4.6140	2.5213	3.0921
H15	2.8053	2.1805	3.9977	2.6275	2.1499	1.0990	4.5655	3.8144	3.1615	2.6201	3.0862	2.5321	4.6140	4.2575		1.7646	2.5122	3.0767
H16	2.8053	2.1805	3.9977	2.6275	2.1499	1.0990	4.5655	3.8144	2.6201	3.1615	2.5321	3.0862	4.2575	4.6140	1.7646		3.0767	2.5122
H17	4.2518	2.8184	2.6956	2.1082	1.1056	2.1809	3.6729	4.9394	4.8072	4.4652	3.1466	2.5975	3.0921	2.5213	2.5122	3.0767		1.7879
H18	4.2518	2.8184	2.6956	2.1082	1.1056	2.1809	3.6729	4.9394	4.4652	4.8072	2.5975	3.1466	2.5213	3.0921	3.0767	2.5122	1.7879

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	112.474	C1	C2	H11	109.367
C1	C2	H12	109.367	C2	C1	H8	111.390
C2	C1	H9	110.917	C2	C1	H10	110.917
C2	C6	C5	112.650	C2	C6	H15	109.975
C2	C6	H16	109.975	C3	O4	C5	113.571
O4	C3	H7	106.588	O4	C3	H13	111.478
O4	C3	H14	111.478	O4	C5	C6	107.936
O4	C5	H17	109.832	O4	C5	H18	109.832
C5	C6	H15	108.628	C5	C6	H16	108.628
C6	C2	H11	109.508	C6	C2	H12	109.508
C6	C5	H17	110.667	C6	C5	H18	110.667
H7	C3	H13	109.288	H7	C3	H14	109.288
H8	C1	H9	107.893	H8	C1	H10	107.893
H9	C1	H10	107.675	H11	C2	H12	106.433
H13	C3	H14	108.671	H15	C6	H16	106.799
H17	C5	H18	107.909

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.638
2	C	-0.303
3	C	-0.439
4	O	-0.315
5	C	-0.211
6	C	-0.318
7	H	0.220
8	H	0.198
9	H	0.195
10	H	0.195
11	H	0.171
12	H	0.171
13	H	0.184
14	H	0.184
15	H	0.188
16	H	0.188
17	H	0.165
18	H	0.165

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

	x	y	z	Total
	1.390	-1.035	0.000	1.733
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.625	1.101	0.000
y	1.101	-34.342	0.000
z	0.000	0.000	-38.896

Traceless
	x	y	z
x	-5.006	1.101	0.000
y	1.101	5.919	0.000
z	0.000	0.000	-0.913

Polar
3z²-r²	-1.826
x²-y²	-7.283
xy	1.101
xz	0.000
yz	0.000

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

	x	y	z
x	8.368	1.346	0.000
y	1.346	9.738	0.000
z	0.000	0.000	7.270

<r²> (average value of r²) Å²

<r²>	301.295
(<r²>)^1/2	17.358

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

using model chemistry: B3LYP/SDD

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: B3LYP/SDD

States and conformations

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