CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-272.115869
Energy at 298.15K	-272.129315
HF Energy	-271.227480
Nuclear repulsion energy	248.696260

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 MP2/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	3031	29.39
2	A'	3164	3006	33.45
3	A'	3084	2931	40.77
4	A'	3074	2921	23.73
5	A'	3068	2916	19.93
6	A'	3029	2878	70.88
7	A'	3003	2854	39.14
8	A'	1570	1492	2.69
9	A'	1551	1474	6.49
10	A'	1546	1469	13.68
11	A'	1533	1457	0.76
12	A'	1528	1452	0.26
13	A'	1517	1441	0.02
14	A'	1462	1390	24.68
15	A'	1448	1376	6.95
16	A'	1412	1342	0.66
17	A'	1312	1247	3.56
18	A'	1253	1191	33.65
19	A'	1192	1132	126.05
20	A'	1154	1097	20.65
21	A'	1109	1054	0.82
22	A'	1069	1016	1.71
23	A'	1008	958	23.06
24	A'	928	882	6.60
25	A'	502	477	1.10
26	A'	391	372	3.16
27	A'	322	306	0.73
28	A'	141	134	1.04
29	A"	3163	3006	55.16
30	A"	3143	2987	28.55
31	A"	3111	2957	4.74
32	A"	3093	2939	60.19
33	A"	3046	2895	59.48
34	A"	1541	1464	9.85
35	A"	1529	1453	8.32
36	A"	1357	1290	0.06
37	A"	1345	1278	0.01
38	A"	1281	1218	2.37
39	A"	1227	1166	6.64
40	A"	1198	1139	0.21
41	A"	975	927	0.04
42	A"	833	792	0.75
43	A"	750	713	2.97
44	A"	258	245	1.42
45	A"	241	229	2.58
46	A"	137	130	1.12
47	A"	100	95	0.85
48	A"	74	70	1.64

Unscaled Zero Point Vibrational Energy (zpe) 36980.5 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 35142.5 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 MP2/6-311G*

A	B	C
0.54628	0.04057	0.03914

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

Geometric Data calculated at MP2/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.535	2.758	0.000
C2	1.452	1.223	0.000
C3	-1.580	-2.618	0.000
O4	-1.439	-1.203	0.000
C5	-0.074	-0.799	0.000
C6	0.000	0.720	0.000
H7	-2.648	-2.834	0.000
H8	2.573	3.102	0.000
H9	1.039	3.169	0.883
H10	1.039	3.169	-0.883
H11	1.966	0.837	0.886
H12	1.966	0.837	-0.886
H13	-1.130	-3.070	0.893
H14	-1.130	-3.070	-0.893
H15	-0.519	1.092	-0.888
H16	-0.519	1.092	0.888
H17	0.436	-1.198	-0.889
H18	0.436	-1.198	0.889

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5381	6.2140	4.9537	3.9049	2.5518	6.9838	1.0929	1.0923	1.0923	2.1591	2.1591	6.4703	6.4703	2.7906	2.7906	4.2015	4.2015
C2	1.5381		4.8932	3.7736	2.5333	1.5364	5.7675	2.1884	2.1762	2.1762	1.0943	1.0943	5.0876	5.0876	2.1658	2.1658	2.7716	2.7716
C3	6.2140	4.8932		1.4222	2.3612	3.6934	1.0900	7.0688	6.4131	6.4131	5.0297	5.0297	1.0973	1.0973	3.9595	3.9595	2.6213	2.6213
O4	4.9537	3.7736	1.4222		1.4228	2.4019	2.0301	5.8846	5.1022	5.1022	4.0670	4.0670	2.0919	2.0919	2.6269	2.6269	2.0749	2.0749
C5	3.9049	2.5333	2.3612	1.4228		1.5212	3.2807	4.7147	4.2147	4.2147	2.7615	2.7615	2.6580	2.6580	2.1359	2.1359	1.1001	1.1001
C6	2.5518	1.5364	3.6934	2.4019	1.5212		4.4320	3.5062	2.8025	2.8025	2.1596	2.1596	4.0540	4.0540	1.0936	1.0936	2.1587	2.1587
H7	6.9838	5.7675	1.0900	2.0301	3.2807	4.4320		7.9052	7.0995	7.0995	5.9625	5.9625	1.7776	1.7776	4.5529	4.5529	3.6026	3.6026
H8	1.0929	2.1884	7.0688	5.8846	4.7147	3.5062	7.9052		1.7705	1.7705	2.5065	2.5065	7.2522	7.2522	3.7935	3.7935	4.8834	4.8834
H9	1.0923	2.1762	6.4131	5.1022	4.2147	2.8025	7.0995	1.7705		1.7650	2.5090	3.0694	6.6044	6.8389	3.1427	2.5967	4.7508	4.4081
H10	1.0923	2.1762	6.4131	5.1022	4.2147	2.8025	7.0995	1.7705	1.7650		3.0694	2.5090	6.8389	6.6044	2.5967	3.1427	4.4081	4.7508
H11	2.1591	1.0943	5.0297	4.0670	2.7615	2.1596	5.9625	2.5065	2.5090	3.0694		1.7712	4.9845	5.2924	3.0639	2.4985	3.1037	2.5462
H12	2.1591	1.0943	5.0297	4.0670	2.7615	2.1596	5.9625	2.5065	3.0694	2.5090	1.7712		5.2924	4.9845	2.4985	3.0639	2.5462	3.1037
H13	6.4703	5.0876	1.0973	2.0919	2.6580	4.0540	1.7776	7.2522	6.6044	6.8389	4.9845	5.2924		1.7865	4.5673	4.2057	3.0217	2.4400
H14	6.4703	5.0876	1.0973	2.0919	2.6580	4.0540	1.7776	7.2522	6.8389	6.6044	5.2924	4.9845	1.7865		4.2057	4.5673	2.4400	3.0217
H15	2.7906	2.1658	3.9595	2.6269	2.1359	1.0936	4.5529	3.7935	3.1427	2.5967	3.0639	2.4985	4.5673	4.2057		1.7755	2.4810	3.0518
H16	2.7906	2.1658	3.9595	2.6269	2.1359	1.0936	4.5529	3.7935	2.5967	3.1427	2.4985	3.0639	4.2057	4.5673	1.7755		3.0518	2.4810
H17	4.2015	2.7716	2.6213	2.0749	1.1001	2.1587	3.6026	4.8834	4.7508	4.4081	3.1037	2.5462	3.0217	2.4400	2.4810	3.0518		1.7786
H18	4.2015	2.7716	2.6213	2.0749	1.1001	2.1587	3.6026	4.8834	4.4081	4.7508	2.5462	3.1037	2.4400	3.0217	3.0518	2.4810	1.7786

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	112.199	C1	C2	H11	109.043
C1	C2	H12	109.043	C2	C1	H8	111.437
C2	C1	H9	110.507	C2	C1	H10	110.507
C2	C6	C5	111.891	C2	C6	H15	109.730
C2	C6	H16	109.730	C3	O4	C5	112.184
O4	C3	H7	107.077	O4	C3	H13	111.616
O4	C3	H14	111.616	O4	C5	C6	109.295
O4	C5	H17	109.994	O4	C5	H18	109.994
C5	C6	H15	108.434	C5	C6	H16	108.434
C6	C2	H11	109.207	C6	C2	H12	109.207
C6	C5	H17	109.834	C6	C5	H18	109.834
H7	C3	H13	108.722	H7	C3	H14	108.722
H8	C1	H9	108.239	H8	C1	H10	108.239
H9	C1	H10	107.794	H11	C2	H12	108.052
H13	C3	H14	108.995	H15	C6	H16	108.547
H17	C5	H18	107.874

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

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