CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-272.929115
Energy at 298.15K	-272.942449
Nuclear repulsion energy	248.645145

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	3012	37.37
2	A'	3107	2991	46.04
3	A'	3040	2926	58.98
4	A'	3033	2920	22.35
5	A'	3020	2908	26.51
6	A'	2975	2864	92.73
7	A'	2952	2842	39.24
8	A'	1542	1484	2.95
9	A'	1522	1465	4.23
10	A'	1517	1461	16.24
11	A'	1506	1449	0.80
12	A'	1498	1443	0.05
13	A'	1489	1433	0.02
14	A'	1440	1386	26.28
15	A'	1420	1367	4.72
16	A'	1393	1341	0.93
17	A'	1300	1252	2.58
18	A'	1236	1190	39.75
19	A'	1179	1135	150.92
20	A'	1138	1096	16.76
21	A'	1086	1045	0.91
22	A'	1048	1009	2.04
23	A'	996	959	23.51
24	A'	913	879	6.89
25	A'	489	471	0.96
26	A'	383	369	2.97
27	A'	312	301	0.76
28	A'	136	131	0.94
29	A"	3104	2988	81.37
30	A"	3082	2967	32.09
31	A"	3046	2933	5.51
32	A"	3019	2906	76.22
33	A"	2979	2868	69.04
34	A"	1512	1456	9.68
35	A"	1497	1441	8.47
36	A"	1337	1287	0.05
37	A"	1325	1276	0.06
38	A"	1261	1214	2.76
39	A"	1204	1159	6.17
40	A"	1179	1135	0.02
41	A"	960	924	0.01
42	A"	818	788	0.68
43	A"	744	716	3.55
44	A"	250	240	0.98
45	A"	230	222	2.51
46	A"	137	132	1.46
47	A"	98	94	1.26
48	A"	74	71	1.00

Unscaled Zero Point Vibrational Energy (zpe) 36327.6 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 34972.6 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 B3PW91/6-311G*

A	B	C
0.55147	0.04041	0.03902

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.472	2.775	0.000
C2	1.424	1.251	0.000
C3	-1.544	-2.617	0.000
O4	-1.402	-1.221	0.000
C5	-0.053	-0.813	0.000
C6	0.000	0.702	0.000
H7	-2.613	-2.836	0.000
H8	2.501	3.145	0.000
H9	0.972	3.188	0.882
H10	0.972	3.188	-0.882
H11	1.965	0.870	0.876
H12	1.965	0.870	-0.876
H13	-1.088	-3.074	0.892
H14	-1.088	-3.074	-0.892
H15	-0.546	1.068	-0.877
H16	-0.546	1.068	0.877
H17	0.465	-1.217	-0.887
H18	0.465	-1.217	0.887

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5246	6.1779	4.9223	3.8983	2.5426	6.9397	1.0939	1.0948	1.0948	2.1543	2.1543	6.4461	6.4461	2.7848	2.7848	4.2111	4.2111
C2	1.5246		4.8755	3.7551	2.5381	1.5264	5.7442	2.1786	2.1761	2.1761	1.0977	1.0977	5.0803	5.0803	2.1644	2.1644	2.7923	2.7923
C3	6.1779	4.8755		1.4030	2.3403	3.6602	1.0909	7.0399	6.3884	6.3884	5.0231	5.0231	1.1007	1.1007	3.9171	3.9171	2.6042	2.6042
O4	4.9223	3.7551	1.4030		1.4095	2.3798	2.0177	5.8565	5.0854	5.0854	4.0588	4.0588	2.0798	2.0798	2.5967	2.5967	2.0670	2.0670
C5	3.8983	2.5381	2.3403	1.4095		1.5153	3.2622	4.7103	4.2236	4.2236	2.7692	2.7692	2.6415	2.6415	2.1329	2.1329	1.1036	1.1036
C6	2.5426	1.5264	3.6602	2.3798	1.5153		4.3974	3.4964	2.8121	2.8121	2.1576	2.1576	4.0288	4.0288	1.0964	1.0964	2.1639	2.1639
H7	6.9397	5.7442	1.0909	2.0177	3.2622	4.3974		7.8686	7.0653	7.0653	5.9536	5.9536	1.7823	1.7823	4.5030	4.5030	3.5885	3.5885
H8	1.0939	2.1786	7.0399	5.8565	4.7103	3.4964	7.8686		1.7656	1.7656	2.4964	2.4964	7.2350	7.2350	3.7906	3.7906	4.8945	4.8945
H9	1.0948	2.1761	6.3884	5.0854	4.2236	2.8121	7.0653	1.7656		1.7643	2.5223	3.0745	6.5922	6.8267	3.1461	2.6081	4.7740	4.4343
H10	1.0948	2.1761	6.3884	5.0854	4.2236	2.8121	7.0653	1.7656	1.7643		3.0745	2.5223	6.8267	6.5922	2.6081	3.1461	4.4343	4.7740
H11	2.1543	1.0977	5.0231	4.0588	2.7692	2.1576	5.9536	2.4964	2.5223	3.0745		1.7516	4.9866	5.2906	3.0686	2.5184	3.1158	2.5694
H12	2.1543	1.0977	5.0231	4.0588	2.7692	2.1576	5.9536	2.4964	3.0745	2.5223	1.7516		5.2906	4.9866	2.5184	3.0686	2.5694	3.1158
H13	6.4461	5.0803	1.1007	2.0798	2.6415	4.0288	1.7823	7.2350	6.5922	6.8267	4.9866	5.2906		1.7836	4.5360	4.1768	3.0037	2.4206
H14	6.4461	5.0803	1.1007	2.0798	2.6415	4.0288	1.7823	7.2350	6.8267	6.5922	5.2906	4.9866	1.7836		4.1768	4.5360	2.4206	3.0037
H15	2.7848	2.1644	3.9171	2.5967	2.1329	1.0964	4.5030	3.7906	3.1461	2.6081	3.0686	2.5184	4.5360	4.1768		1.7549	2.4982	3.0583
H16	2.7848	2.1644	3.9171	2.5967	2.1329	1.0964	4.5030	3.7906	2.6081	3.1461	2.5184	3.0686	4.1768	4.5360	1.7549		3.0583	2.4982
H17	4.2111	2.7923	2.6042	2.0670	1.1036	2.1639	3.5885	4.8945	4.7740	4.4343	3.1158	2.5694	3.0037	2.4206	2.4982	3.0583		1.7734
H18	4.2111	2.7923	2.6042	2.0670	1.1036	2.1639	3.5885	4.8945	4.4343	4.7740	2.5694	3.1158	2.4206	3.0037	3.0583	2.4982	1.7734

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	112.890	C1	C2	H11	109.400
C1	C2	H12	109.400	C2	C1	H8	111.554
C2	C1	H9	111.298	C2	C1	H10	111.298
C2	C6	C5	113.112	C2	C6	H15	110.141
C2	C6	H16	110.141	C3	O4	C5	112.630
O4	C3	H7	107.341	O4	C3	H13	111.773
O4	C3	H14	111.773	O4	C5	C6	108.856
O4	C5	H17	110.075	O4	C5	H18	110.075
C5	C6	H15	108.440	C5	C6	H16	108.440
C6	C2	H11	109.527	C6	C2	H12	109.527
C6	C5	H17	110.448	C6	C5	H18	110.448
H7	C3	H13	108.821	H7	C3	H14	108.821
H8	C1	H9	107.552	H8	C1	H10	107.552
H9	C1	H10	107.374	H11	C2	H12	105.854
H13	C3	H14	108.237	H15	C6	H16	106.317
H17	C5	H18	106.929

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.649
2	C	-0.440
3	C	-0.452
4	O	-0.332
5	C	-0.188
6	C	-0.457
7	H	0.222
8	H	0.221
9	H	0.219
10	H	0.219
11	H	0.213
12	H	0.213
13	H	0.195
14	H	0.195
15	H	0.223
16	H	0.223
17	H	0.188
18	H	0.188

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

	x	y	z	Total
	0.939	-0.684	0.000	1.162
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.387	1.140	0.000
y	1.140	-36.785	0.000
z	0.000	0.000	-39.565

Traceless
	x	y	z
x	-3.212	1.140	0.000
y	1.140	3.691	0.000
z	0.000	0.000	-0.479

Polar
3z²-r²	-0.958
x²-y²	-4.602
xy	1.140
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>	293.048
(<r²>)^1/2	17.119

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

using model chemistry: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

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