CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-272.838279
Energy at 298.15K	-272.851442
Nuclear repulsion energy	245.949055

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3027	3010	34.06
2	A'	3022	3005	40.75
3	A'	2956	2940	49.59
4	A'	2949	2933	26.65
5	A'	2933	2917	17.25
6	A'	2876	2860	84.34
7	A'	2846	2830	39.20
8	A'	1495	1487	0.41
9	A'	1476	1468	1.04
10	A'	1467	1458	9.51
11	A'	1458	1450	0.62
12	A'	1450	1442	0.37
13	A'	1440	1432	1.36
14	A'	1383	1375	28.21
15	A'	1373	1365	3.90
16	A'	1344	1337	0.40
17	A'	1263	1256	5.02
18	A'	1187	1180	20.67
19	A'	1103	1097	74.55
20	A'	1090	1084	100.75
21	A'	1033	1027	0.97
22	A'	992	986	1.33
23	A'	938	932	16.73
24	A'	874	869	6.65
25	A'	475	472	0.94
26	A'	368	366	2.51
27	A'	303	301	0.58
28	A'	132	131	0.67
29	A"	3018	3001	62.83
30	A"	2990	2973	36.49
31	A"	2956	2940	4.95
32	A"	2908	2892	68.07
33	A"	2866	2851	64.58
34	A"	1463	1455	4.19
35	A"	1443	1435	3.68
36	A"	1289	1282	0.04
37	A"	1274	1267	0.00
38	A"	1217	1211	1.99
39	A"	1170	1164	5.54
40	A"	1140	1134	0.18
41	A"	929	924	0.00
42	A"	796	792	0.43
43	A"	729	725	2.46
44	A"	246	245	0.68
45	A"	232	230	1.50
46	A"	134	133	1.19
47	A"	100	99	1.20
48	A"	70	70	0.58

Unscaled Zero Point Vibrational Energy (zpe) 35108.5 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 34915.4 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(2df,p)

A	B	C
0.54020	0.03951	0.03814

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.491	2.806	0.000
C2	1.441	1.265	0.000
C3	-1.566	-2.646	0.000
O4	-1.419	-1.233	0.000
C5	-0.051	-0.823	0.000
C6	0.000	0.710	0.000
H7	-2.644	-2.862	0.000
H8	2.529	3.174	0.000
H9	0.988	3.221	0.889
H10	0.988	3.221	-0.889
H11	1.983	0.880	0.883
H12	1.983	0.880	-0.883
H13	-1.107	-3.112	0.898
H14	-1.107	-3.112	-0.898
H15	-0.548	1.080	-0.884
H16	-0.548	1.080	0.884
H17	0.474	-1.230	-0.893
H18	0.474	-1.230	0.893

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5424	6.2504	4.9780	3.9435	2.5725	7.0167	1.1015	1.1026	1.1026	2.1757	2.1757	6.5253	6.5253	2.8145	2.8145	4.2575	4.2575
C2	1.5424		4.9325	3.7966	2.5661	1.5437	5.8069	2.1978	2.1960	2.1960	1.1053	1.1053	5.1430	5.1430	2.1844	2.1844	2.8209	2.8209
C3	6.2504	4.9325		1.4208	2.3697	3.7030	1.1003	7.1160	6.4598	6.4598	5.0794	5.0794	1.1106	1.1106	3.9619	3.9619	2.6382	2.6382
O4	4.9780	3.7966	1.4208		1.4277	2.4056	2.0390	5.9166	5.1397	5.1397	4.1006	4.1006	2.1060	2.1060	2.6243	2.6243	2.0929	2.0929
C5	3.9435	2.5661	2.3697	1.4277		1.5339	3.2989	4.7577	4.2690	4.2690	2.7959	2.7959	2.6755	2.6755	2.1563	2.1563	1.1130	1.1130
C6	2.5725	1.5437	3.7030	2.4056	1.5339		4.4445	3.5311	2.8410	2.8410	2.1773	2.1773	4.0789	4.0789	1.1042	1.1042	2.1878	2.1878
H7	7.0167	5.8069	1.1003	2.0390	3.2989	4.4445		7.9501	7.1406	7.1406	6.0162	6.0162	1.7979	1.7979	4.5514	4.5514	3.6310	3.6310
H8	1.1015	2.1978	7.1160	5.9166	4.7577	3.5311	7.9501		1.7803	1.7803	2.5183	2.5183	7.3171	7.3171	3.8261	3.8261	4.9417	4.9417
H9	1.1026	2.1960	6.4598	5.1397	4.2690	2.8410	7.1406	1.7803		1.7782	2.5443	3.1004	6.6703	6.9054	3.1763	2.6351	4.8222	4.4809
H10	1.1026	2.1960	6.4598	5.1397	4.2690	2.8410	7.1406	1.7803	1.7782		3.1004	2.5443	6.9054	6.6703	2.6351	3.1763	4.4809	4.8222
H11	2.1757	1.1053	5.0794	4.1006	2.7959	2.1773	6.0162	2.5183	2.5443	3.1004		1.7653	5.0477	5.3524	3.0935	2.5391	3.1436	2.5942
H12	2.1757	1.1053	5.0794	4.1006	2.7959	2.1773	6.0162	2.5183	3.1004	2.5443	1.7653		5.3524	5.0477	2.5391	3.0935	2.5942	3.1436
H13	6.5253	5.1430	1.1106	2.1060	2.6755	4.0789	1.7979	7.3171	6.6703	6.9054	5.0477	5.3524		1.7950	4.5888	4.2287	3.0404	2.4574
H14	6.5253	5.1430	1.1106	2.1060	2.6755	4.0789	1.7979	7.3171	6.9054	6.6703	5.3524	5.0477	1.7950		4.2287	4.5888	2.4574	3.0404
H15	2.8145	2.1844	3.9619	2.6243	2.1563	1.1042	4.5514	3.8261	3.1763	2.6351	3.0935	2.5391	4.5888	4.2287		1.7689	2.5260	3.0886
H16	2.8145	2.1844	3.9619	2.6243	2.1563	1.1042	4.5514	3.8261	2.6351	3.1763	2.5391	3.0935	4.2287	4.5888	1.7689		3.0886	2.5260
H17	4.2575	2.8209	2.6382	2.0929	1.1130	2.1878	3.6310	4.9417	4.8222	4.4809	3.1436	2.5942	3.0404	2.4574	2.5260	3.0886		1.7857
H18	4.2575	2.8209	2.6382	2.0929	1.1130	2.1878	3.6310	4.9417	4.4809	4.8222	2.5942	3.1436	2.4574	3.0404	3.0886	2.5260	1.7857

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	112.932	C1	C2	H11	109.407
C1	C2	H12	109.407	C2	C1	H8	111.366
C2	C1	H9	111.160	C2	C1	H10	111.160
C2	C6	C5	112.978	C2	C6	H15	110.052
C2	C6	H16	110.052	C3	O4	C5	112.587
O4	C3	H7	107.264	O4	C3	H13	112.016
O4	C3	H14	112.016	O4	C5	C6	108.580
O4	C5	H17	110.307	O4	C5	H18	110.307
C5	C6	H15	108.544	C5	C6	H16	108.544
C6	C2	H11	109.437	C6	C2	H12	109.437
C6	C5	H17	110.482	C6	C5	H18	110.482
H7	C3	H13	108.818	H7	C3	H14	108.818
H8	C1	H9	107.746	H8	C1	H10	107.746
H9	C1	H10	107.480	H11	C2	H12	105.984
H13	C3	H14	107.830	H15	C6	H16	106.442
H17	C5	H18	106.682

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.340
2	C	-0.126
3	C	-0.212
4	O	-0.175
5	C	-0.052
6	C	-0.139
7	H	0.109
8	H	0.095
9	H	0.101
10	H	0.101
11	H	0.079
12	H	0.079
13	H	0.088
14	H	0.088
15	H	0.086
16	H	0.086
17	H	0.066
18	H	0.066

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

	x	y	z	Total
	0.821	-0.488	0.000	0.955
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.989	0.914	0.000
y	0.914	-37.129	0.000
z	0.000	0.000	-39.489

Traceless
	x	y	z
x	-2.679	0.914	0.000
y	0.914	3.110	0.000
z	0.000	0.000	-0.430

Polar
3z²-r²	-0.860
x²-y²	-3.859
xy	0.914
xz	0.000
yz	0.000

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

	x	y	z
x	9.318	1.584	0.000
y	1.584	10.918	0.000
z	0.000	0.000	8.127

<r²> (average value of r²) Å²

<r²>	299.106
(<r²>)^1/2	17.295

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

using model chemistry: BLYP/6-31G(2df,p)

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(2df,p)

States and conformations

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