CCCBDB calculation results Page

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

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-272.873663
Energy at 298.15K	-272.886982
Nuclear repulsion energy	249.370086

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3010	37.70
2	A'	3121	2992	45.65
3	A'	3051	2924	60.19
4	A'	3045	2919	22.18
5	A'	3032	2906	24.34
6	A'	2984	2860	91.12
7	A'	2959	2836	41.38
8	A'	1542	1478	2.56
9	A'	1523	1460	4.19
10	A'	1518	1455	15.43
11	A'	1506	1443	0.82
12	A'	1498	1436	0.06
13	A'	1489	1427	0.02
14	A'	1440	1380	27.77
15	A'	1419	1360	3.69
16	A'	1390	1333	1.33
17	A'	1296	1242	3.89
18	A'	1238	1187	49.84
19	A'	1189	1140	146.85
20	A'	1140	1093	12.33
21	A'	1091	1046	0.98
22	A'	1055	1011	2.40
23	A'	1003	961	24.09
24	A'	915	877	5.93
25	A'	484	464	0.96
26	A'	382	366	2.95
27	A'	308	295	0.86
28	A'	132	127	0.89
29	A"	3117	2988	78.19
30	A"	3095	2967	34.87
31	A"	3059	2933	4.93
32	A"	3028	2903	75.64
33	A"	2986	2863	72.47
34	A"	1512	1450	9.49
35	A"	1499	1437	8.39
36	A"	1334	1278	0.08
37	A"	1323	1268	0.04
38	A"	1260	1208	3.19
39	A"	1204	1154	6.29
40	A"	1180	1131	0.01
41	A"	956	917	0.02
42	A"	815	781	0.64
43	A"	741	711	3.25
44	A"	250	240	1.25
45	A"	233	224	2.11
46	A"	136	131	1.46
47	A"	98	94	1.36
48	A"	72	69	0.85

Unscaled Zero Point Vibrational Energy (zpe) 36392.2 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 34885.6 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 B1B95/6-311G*

A	B	C
0.55282	0.04071	0.03930

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.471	2.763	0.000
C2	1.422	1.243	0.000
C3	-1.539	-2.606	0.000
O4	-1.402	-1.213	0.000
C5	-0.056	-0.809	0.000
C6	0.000	0.701	0.000
H7	-2.605	-2.830	0.000
H8	2.498	3.132	0.000
H9	0.972	3.174	0.880
H10	0.972	3.174	-0.880
H11	1.960	0.860	0.874
H12	1.960	0.860	-0.874
H13	-1.081	-3.059	0.890
H14	-1.081	-3.059	-0.890
H15	-0.544	1.068	-0.876
H16	-0.544	1.068	0.876
H17	0.461	-1.214	-0.885
H18	0.461	-1.214	0.885

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5206	6.1553	4.9056	3.8844	2.5328	6.9206	1.0916	1.0926	1.0926	2.1503	2.1503	6.4187	6.4187	2.7750	2.7750	4.1970	4.1970
C2	1.5206		4.8566	3.7430	2.5288	1.5220	5.7278	2.1745	2.1697	2.1697	1.0955	1.0955	5.0563	5.0563	2.1594	2.1594	2.7824	2.7824
C3	6.1553	4.8566		1.3996	2.3304	3.6479	1.0889	7.0167	6.3634	6.3634	5.0022	5.0022	1.0987	1.0987	3.9058	3.9058	2.5930	2.5930
O4	4.9056	3.7430	1.3996		1.4057	2.3729	2.0151	5.8394	5.0656	5.0656	4.0454	4.0454	2.0741	2.0741	2.5898	2.5898	2.0625	2.0625
C5	3.8844	2.5288	2.3304	1.4057		1.5110	3.2531	4.6967	4.2067	4.2067	2.7591	2.7591	2.6280	2.6280	2.1277	2.1277	1.1018	1.1018
C6	2.5328	1.5220	3.6479	2.3729	1.5110		4.3880	3.4862	2.7993	2.7993	2.1518	2.1518	4.0124	4.0124	1.0943	1.0943	2.1590	2.1590
H7	6.9206	5.7278	1.0889	2.0151	3.2531	4.3880		7.8483	7.0441	7.0441	5.9344	5.9344	1.7796	1.7796	4.4954	4.4954	3.5771	3.5771
H8	1.0916	2.1745	7.0167	5.8394	4.6967	3.4862	7.8483		1.7626	1.7626	2.4938	2.4938	7.2069	7.2069	3.7795	3.7795	4.8809	4.8809
H9	1.0926	2.1697	6.3634	5.0656	4.2067	2.7993	7.0441	1.7626		1.7608	2.5162	3.0677	6.5626	6.7972	3.1336	2.5951	4.7571	4.4174
H10	1.0926	2.1697	6.3634	5.0656	4.2067	2.7993	7.0441	1.7626	1.7608		3.0677	2.5162	6.7972	6.5626	2.5951	3.1336	4.4174	4.7571
H11	2.1503	1.0955	5.0022	4.0454	2.7591	2.1518	5.9344	2.4938	2.5162	3.0677		1.7488	4.9605	5.2649	3.0618	2.5120	3.1052	2.5586
H12	2.1503	1.0955	5.0022	4.0454	2.7591	2.1518	5.9344	2.4938	3.0677	2.5162	1.7488		5.2649	4.9605	2.5120	3.0618	2.5586	3.1052
H13	6.4187	5.0563	1.0987	2.0741	2.6280	4.0124	1.7796	7.2069	6.5626	6.7972	4.9605	5.2649		1.7799	4.5208	4.1616	2.9890	2.4049
H14	6.4187	5.0563	1.0987	2.0741	2.6280	4.0124	1.7796	7.2069	6.7972	6.5626	5.2649	4.9605	1.7799		4.1616	4.5208	2.4049	2.9890
H15	2.7750	2.1594	3.9058	2.5898	2.1277	1.0943	4.4954	3.7795	3.1336	2.5951	3.0618	2.5120	4.5208	4.1616		1.7522	2.4926	3.0520
H16	2.7750	2.1594	3.9058	2.5898	2.1277	1.0943	4.4954	3.7795	2.5951	3.1336	2.5120	3.0618	4.1616	4.5208	1.7522		3.0520	2.4926
H17	4.1970	2.7824	2.5930	2.0625	1.1018	2.1590	3.5771	4.8809	4.7571	4.4174	3.1052	2.5586	2.9890	2.4049	2.4926	3.0520		1.7701
H18	4.1970	2.7824	2.5930	2.0625	1.1018	2.1590	3.5771	4.8809	4.4174	4.7571	2.5586	3.1052	2.4049	2.9890	3.0520	2.4926	1.7701

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	112.700	C1	C2	H11	109.485
C1	C2	H12	109.485	C2	C1	H8	111.649
C2	C1	H9	111.202	C2	C1	H10	111.202
C2	C6	C5	112.973	C2	C6	H15	110.184
C2	C6	H16	110.184	C3	O4	C5	112.346
O4	C3	H7	107.492	O4	C3	H13	111.676
O4	C3	H14	111.676	O4	C5	C6	108.836
O4	C5	H17	110.090	O4	C5	H18	110.090
C5	C6	H15	108.446	C5	C6	H16	108.446
C6	C2	H11	109.516	C6	C2	H12	109.516
C6	C5	H17	110.464	C6	C5	H18	110.464
H7	C3	H13	108.870	H7	C3	H14	108.870
H8	C1	H9	107.604	H8	C1	H10	107.604
H9	C1	H10	107.374	H11	C2	H12	105.913
H13	C3	H14	108.190	H15	C6	H16	106.371
H17	C5	H18	106.889

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.643
2	C	-0.439
3	C	-0.450
4	O	-0.324
5	C	-0.194
6	C	-0.456
7	H	0.220
8	H	0.219
9	H	0.217
10	H	0.217
11	H	0.213
12	H	0.213
13	H	0.193
14	H	0.193
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
	0.930	-0.677	0.000	1.151
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.432	1.163	0.000
y	1.163	-36.889	0.000
z	0.000	0.000	-39.644

Traceless
	x	y	z
x	-3.165	1.163	0.000
y	1.163	3.649	0.000
z	0.000	0.000	-0.484

Polar
3z²-r²	-0.967
x²-y²	-4.543
xy	1.163
xz	0.000
yz	0.000

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

	x	y	z
x	9.196	1.261	0.000
y	1.261	10.569	0.000
z	0.000	0.000	8.144

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/6-311G*

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: B1B95/6-311G*

States and conformations

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