CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-51.379014
Energy at 298.15K	-51.392199
Nuclear repulsion energy	141.179533

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	3031	41.21
2	A'	3066	2988	68.08
3	A'	2999	2923	50.72
4	A'	2979	2903	28.37
5	A'	2969	2893	65.30
6	A'	2941	2866	101.41
7	A'	2922	2848	41.68
8	A'	1542	1503	6.33
9	A'	1531	1492	3.69
10	A'	1519	1481	2.49
11	A'	1515	1476	0.07
12	A'	1510	1471	11.93
13	A'	1474	1436	0.13
14	A'	1430	1394	2.33
15	A'	1418	1382	26.91
16	A'	1385	1349	0.05
17	A'	1309	1275	0.43
18	A'	1196	1166	16.63
19	A'	1132	1103	13.46
20	A'	1095	1067	127.90
21	A'	1078	1051	9.25
22	A'	1024	998	5.75
23	A'	929	905	8.92
24	A'	885	862	15.98
25	A'	469	457	1.55
26	A'	367	358	3.32
27	A'	300	292	1.25
28	A'	133	130	1.62
29	A"	3068	2990	152.39
30	A"	3052	2974	9.59
31	A"	3010	2933	95.53
32	A"	3005	2928	10.01
33	A"	2970	2895	56.31
34	A"	1521	1482	8.41
35	A"	1495	1457	7.88
36	A"	1320	1286	0.04
37	A"	1307	1274	0.12
38	A"	1245	1213	0.96
39	A"	1187	1156	6.30
40	A"	1144	1115	0.57
41	A"	956	932	0.00
42	A"	823	802	0.55
43	A"	753	734	3.65
44	A"	236	230	0.39
45	A"	207	202	4.30
46	A"	126	123	2.08
47	A"	88	86	2.54
48	A"	67	66	1.75

Unscaled Zero Point Vibrational Energy (zpe) 35902.4 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 34986.9 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/CEP-121G

A	B	C
0.53469	0.03867	0.03733

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.452	2.854	0.000
C2	1.439	1.303	0.000
C3	-1.576	-2.705	0.000
O4	-1.419	-1.255	0.000
C5	-0.019	-0.819	0.000
C6	0.000	0.720	0.000
H7	-2.651	-2.901	0.000
H8	2.480	3.243	0.000
H9	0.941	3.252	0.888
H10	0.941	3.252	-0.888
H11	1.987	0.934	0.882
H12	1.987	0.934	-0.882
H13	-1.121	-3.157	0.898
H14	-1.121	-3.157	-0.898
H15	-0.550	1.076	-0.883
H16	-0.550	1.076	0.883
H17	0.493	-1.218	-0.895
H18	0.493	-1.218	0.895

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5508	6.3299	5.0129	3.9564	2.5816	7.0682	1.0986	1.0994	1.0994	2.1795	2.1795	6.6001	6.6001	2.8194	2.8194	4.2775	4.2775
C2	1.5508		5.0151	3.8357	2.5745	1.5528	5.8656	2.2017	2.1989	2.1989	1.1021	1.1021	5.2206	5.2206	2.1879	2.1879	2.8371	2.8371
C3	6.3299	5.0151		1.4579	2.4454	3.7695	1.0936	7.1990	6.5273	6.5273	5.1678	5.1678	1.1033	1.1033	4.0159	4.0159	2.7007	2.7007
O4	5.0129	3.8357	1.4579		1.4660	2.4318	2.0560	5.9528	5.1646	5.1646	4.1433	4.1433	2.1240	2.1240	2.6402	2.6402	2.1117	2.1117
C5	3.9564	2.5745	2.4454	1.4660		1.5383	3.3562	4.7690	4.2756	4.2756	2.8058	2.8058	2.7367	2.7367	2.1567	2.1567	1.1060	1.1060
C6	2.5816	1.5528	3.7695	2.4318	1.5383		4.4876	3.5380	2.8437	2.8437	2.1842	2.1842	4.1343	4.1343	1.0996	1.0996	2.1902	2.1902
H7	7.0682	5.8656	1.0936	2.0560	3.3562	4.4876		8.0050	7.1799	7.1799	6.0823	6.0823	1.7926	1.7926	4.5840	4.5840	3.6777	3.6777
H8	1.0986	2.2017	7.1990	5.9528	4.7690	3.5380	8.0050		1.7768	1.7768	2.5210	2.5210	7.3985	7.3985	3.8282	3.8282	4.9644	4.9644
H9	1.0994	2.1989	6.5273	5.1646	4.2756	2.8437	7.1799	1.7768		1.7752	2.5435	3.0987	6.7328	6.9656	3.1767	2.6376	4.8329	4.4921
H10	1.0994	2.1989	6.5273	5.1646	4.2756	2.8437	7.1799	1.7768	1.7752		3.0987	2.5435	6.9656	6.7328	2.6376	3.1767	4.4921	4.8329
H11	2.1795	1.1021	5.1678	4.1433	2.8058	2.1842	6.0823	2.5210	2.5435	3.0987		1.7646	5.1375	5.4372	3.0936	2.5406	3.1649	2.6187
H12	2.1795	1.1021	5.1678	4.1433	2.8058	2.1842	6.0823	2.5210	3.0987	2.5435	1.7646		5.4372	5.1375	2.5406	3.0936	2.6187	3.1649
H13	6.6001	5.2206	1.1033	2.1240	2.7367	4.1343	1.7926	7.3985	6.7328	6.9656	5.1375	5.4372		1.7960	4.6280	4.2717	3.0958	2.5237
H14	6.6001	5.2206	1.1033	2.1240	2.7367	4.1343	1.7926	7.3985	6.9656	6.7328	5.4372	5.1375	1.7960		4.2717	4.6280	2.5237	3.0958
H15	2.8194	2.1879	4.0159	2.6402	2.1567	1.0996	4.5840	3.8282	3.1767	2.6376	3.0936	2.5406	4.6280	4.2717		1.7657	2.5200	3.0840
H16	2.8194	2.1879	4.0159	2.6402	2.1567	1.0996	4.5840	3.8282	2.6376	3.1767	2.5406	3.0936	4.2717	4.6280	1.7657		3.0840	2.5200
H17	4.2775	2.8371	2.7007	2.1117	1.1060	2.1902	3.6777	4.9644	4.8329	4.4921	3.1649	2.6187	3.0958	2.5237	2.5200	3.0840		1.7901
H18	4.2775	2.8371	2.7007	2.1117	1.1060	2.1902	3.6777	4.9644	4.4921	4.8329	2.6187	3.1649	2.5237	3.0958	3.0840	2.5200	1.7901

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	112.572	C1	C2	H11	109.317
C1	C2	H12	109.317	C2	C1	H8	111.261
C2	C1	H9	110.998	C2	C1	H10	110.998
C2	C6	C5	112.795	C2	C6	H15	109.979
C2	C6	H16	109.979	C3	O4	C5	113.511
O4	C3	H7	106.503	O4	C3	H13	111.299
O4	C3	H14	111.299	O4	C5	C6	108.057
O4	C5	H17	109.579	O4	C5	H18	109.579
C5	C6	H15	108.542	C5	C6	H16	108.542
C6	C2	H11	109.541	C6	C2	H12	109.541
C6	C5	H17	110.787	C6	C5	H18	110.787
H7	C3	H13	109.366	H7	C3	H14	109.366
H8	C1	H9	107.875	H8	C1	H10	107.875
H9	C1	H10	107.679	H11	C2	H12	106.362
H13	C3	H14	108.958	H15	C6	H16	106.809
H17	C5	H18	108.044

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.473
2	C	-0.204
3	C	-0.297
4	O	-0.265
5	C	-0.159
6	C	-0.200
7	H	0.169
8	H	0.145
9	H	0.142
10	H	0.142
11	H	0.122
12	H	0.122
13	H	0.132
14	H	0.132
15	H	0.135
16	H	0.135
17	H	0.111
18	H	0.111

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

	x	y	z	Total
	1.284	-0.946	0.000	1.595
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.583	1.396	0.000
y	1.396	-35.651	0.000
z	0.000	0.000	-40.056

Traceless
	x	y	z
x	-4.729	1.396	0.000
y	1.396	5.669	0.000
z	0.000	0.000	-0.939

Polar
3z²-r²	-1.879
x²-y²	-6.932
xy	1.396
xz	0.000
yz	0.000

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

	x	y	z
x	9.604	1.360	0.000
y	1.360	10.998	0.000
z	0.000	0.000	8.489

<r²> (average value of r²) Å²

<r²>	247.600
(<r²>)^1/2	15.735

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

using model chemistry: B3LYP/CEP-121G

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/CEP-121G

States and conformations

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