CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-272.814969
Energy at 298.15K	-272.828152
Nuclear repulsion energy	245.544396

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3043	3018	38.83
2	A'	3027	3002	45.85
3	A'	2963	2939	52.22
4	A'	2956	2932	27.00
5	A'	2939	2915	22.47
6	A'	2889	2866	91.18
7	A'	2859	2836	40.27
8	A'	1523	1511	0.28
9	A'	1505	1493	1.52
10	A'	1496	1484	10.88
11	A'	1489	1477	0.97
12	A'	1481	1469	0.46
13	A'	1461	1449	2.49
14	A'	1404	1392	17.43
15	A'	1398	1386	21.21
16	A'	1363	1352	0.01
17	A'	1277	1266	4.75
18	A'	1194	1184	21.25
19	A'	1110	1101	48.89
20	A'	1096	1087	127.45
21	A'	1036	1028	0.99
22	A'	997	989	0.76
23	A'	943	935	18.21
24	A'	879	872	7.97
25	A'	476	472	1.06
26	A'	369	366	2.75
27	A'	304	302	0.61
28	A'	134	133	0.79
29	A"	3024	2999	72.55
30	A"	2997	2972	40.19
31	A"	2962	2938	7.10
32	A"	2920	2896	79.50
33	A"	2880	2857	71.23
34	A"	1492	1480	5.07
35	A"	1471	1459	3.75
36	A"	1304	1293	0.06
37	A"	1289	1279	0.02
38	A"	1230	1220	1.60
39	A"	1180	1171	5.26
40	A"	1147	1138	0.12
41	A"	941	934	0.00
42	A"	806	800	0.57
43	A"	738	732	2.77
44	A"	251	249	0.89
45	A"	236	234	1.75
46	A"	135	134	1.36
47	A"	104	103	1.38
48	A"	72	71	0.79

Unscaled Zero Point Vibrational Energy (zpe) 35393.8 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 35107.1 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 BLYP/6-31G*

A	B	C
0.53827	0.03938	0.03802

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.487	2.813	0.000
C2	1.441	1.270	0.000
C3	-1.563	-2.654	0.000
O4	-1.420	-1.236	0.000
C5	-0.048	-0.824	0.000
C6	0.000	0.710	0.000
H7	-2.643	-2.869	0.000
H8	2.527	3.183	0.000
H9	0.982	3.227	0.891
H10	0.982	3.227	-0.891
H11	1.985	0.887	0.885
H12	1.985	0.887	-0.885
H13	-1.103	-3.119	0.899
H14	-1.103	-3.119	-0.899
H15	-0.549	1.079	-0.886
H16	-0.549	1.079	0.886
H17	0.477	-1.231	-0.894
H18	0.477	-1.231	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		1.5434	6.2605	4.9850	3.9478	2.5754	7.0247	1.1035	1.1044	1.1044	2.1770	2.1770	6.5349	6.5349	2.8175	2.8175	4.2627	4.2627
C2	1.5434		4.9420	3.8037	2.5697	1.5456	5.8149	2.1997	2.1983	2.1983	1.1071	1.1071	5.1521	5.1521	2.1865	2.1865	2.8255	2.8255
C3	6.2605	4.9420		1.4252	2.3757	3.7099	1.1014	7.1274	6.4701	6.4701	5.0904	5.0904	1.1117	1.1117	3.9688	3.9688	2.6432	2.6432
O4	4.9850	3.8037	1.4252		1.4326	2.4098	2.0400	5.9255	5.1467	5.1467	4.1096	4.1096	2.1103	2.1103	2.6278	2.6278	2.0973	2.0973
C5	3.9478	2.5697	2.3757	1.4326		1.5351	3.3039	4.7632	4.2740	4.2740	2.8009	2.8009	2.6810	2.6810	2.1581	2.1581	1.1139	1.1139
C6	2.5754	1.5456	3.7099	2.4098	1.5351		4.4497	3.5353	2.8447	2.8447	2.1803	2.1803	4.0852	4.0852	1.1058	1.1058	2.1895	2.1895
H7	7.0247	5.8149	1.1014	2.0400	3.3039	4.4497		7.9598	7.1487	7.1487	6.0260	6.0260	1.8006	1.8006	4.5563	4.5563	3.6357	3.6357
H8	1.1035	2.1997	7.1274	5.9255	4.7632	3.5353	7.9598		1.7833	1.7833	2.5195	2.5195	7.3280	7.3280	3.8305	3.8305	4.9480	4.9480
H9	1.1044	2.1983	6.4701	5.1467	4.2740	2.8447	7.1487	1.7833		1.7814	2.5457	3.1036	6.6799	6.9156	3.1807	2.6381	4.8283	4.4862
H10	1.1044	2.1983	6.4701	5.1467	4.2740	2.8447	7.1487	1.7833	1.7814		3.1036	2.5457	6.9156	6.6799	2.6381	3.1807	4.4862	4.8283
H11	2.1770	1.1071	5.0904	4.1096	2.8009	2.1803	6.0260	2.5195	2.5457	3.1036		1.7692	5.0582	5.3635	3.0975	2.5414	3.1503	2.6000
H12	2.1770	1.1071	5.0904	4.1096	2.8009	2.1803	6.0260	2.5195	3.1036	2.5457	1.7692		5.3635	5.0582	2.5414	3.0975	2.6000	3.1503
H13	6.5349	5.1521	1.1117	2.1103	2.6810	4.0852	1.8006	7.3280	6.6799	6.9156	5.0582	5.3635		1.7986	4.5954	4.2343	3.0461	2.4620
H14	6.5349	5.1521	1.1117	2.1103	2.6810	4.0852	1.8006	7.3280	6.9156	6.6799	5.3635	5.0582	1.7986		4.2343	4.5954	2.4620	3.0461
H15	2.8175	2.1865	3.9688	2.6278	2.1581	1.1058	4.5563	3.8305	3.1807	2.6381	3.0975	2.5414	4.5954	4.2343		1.7724	2.5271	3.0914
H16	2.8175	2.1865	3.9688	2.6278	2.1581	1.1058	4.5563	3.8305	2.6381	3.1807	2.5414	3.0975	4.2343	4.5954	1.7724		3.0914	2.5271
H17	4.2627	2.8255	2.6432	2.0973	1.1139	2.1895	3.6357	4.9480	4.8283	4.4862	3.1503	2.6000	3.0461	2.4620	2.5271	3.0914		1.7887
H18	4.2627	2.8255	2.6432	2.0973	1.1139	2.1895	3.6357	4.9480	4.4862	4.8283	2.6000	3.1503	2.4620	3.0461	3.0914	2.5271	1.7887

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	112.968	C1	C2	H11	109.337
C1	C2	H12	109.337	C2	C1	H8	111.325
C2	C1	H9	111.164	C2	C1	H10	111.164
C2	C6	C5	113.051	C2	C6	H15	110.002
C2	C6	H16	110.002	C3	O4	C5	112.463
O4	C3	H7	106.996	O4	C3	H13	111.990
O4	C3	H14	111.990	O4	C5	C6	108.535
O4	C5	H17	110.265	O4	C5	H18	110.265
C5	C6	H15	108.517	C5	C6	H16	108.517
C6	C2	H11	109.446	C6	C2	H12	109.446
C6	C5	H17	110.481	C6	C5	H18	110.481
H7	C3	H13	108.903	H7	C3	H14	108.903
H8	C1	H9	107.746	H8	C1	H10	107.746
H9	C1	H10	107.516	H11	C2	H12	106.074
H13	C3	H14	107.986	H15	C6	H16	106.527
H17	C5	H18	106.815

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.401
2	C	-0.218
3	C	-0.170
4	O	-0.424
5	C	0.002
6	C	-0.227
7	H	0.141
8	H	0.127
9	H	0.130
10	H	0.130
11	H	0.116
12	H	0.116
13	H	0.115
14	H	0.115
15	H	0.126
16	H	0.126
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
	0.882	-0.562	0.000	1.046
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.091	1.064	0.000
y	1.064	-36.629	0.000
z	0.000	0.000	-39.652

Traceless
	x	y	z
x	-2.951	1.064	0.000
y	1.064	3.743	0.000
z	0.000	0.000	-0.792

Polar
3z²-r²	-1.583
x²-y²	-4.463
xy	1.064
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	299.918
(<r²>)^1/2	17.318

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

using model chemistry: BLYP/6-31G*

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: BLYP/6-31G*

States and conformations

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