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	-272.206076
Energy at 298.15K	-272.219473
HF Energy	-271.244420
Nuclear repulsion energy	248.669836

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'	3182	3023	29.60
2	A'	3162	3005	32.47
3	A'	3081	2927	39.89
4	A'	3071	2918	23.63
5	A'	3065	2912	18.32
6	A'	3024	2873	70.89
7	A'	2998	2849	38.80
8	A'	1556	1478	1.22
9	A'	1533	1457	7.44
10	A'	1528	1452	7.94
11	A'	1516	1441	0.87
12	A'	1509	1434	0.02
13	A'	1501	1426	0.28
14	A'	1454	1382	29.99
15	A'	1429	1358	2.29
16	A'	1402	1332	0.92
17	A'	1301	1236	2.83
18	A'	1247	1185	39.66
19	A'	1192	1133	131.08
20	A'	1150	1093	13.42
21	A'	1107	1052	0.90
22	A'	1066	1013	2.12
23	A'	1008	958	21.87
24	A'	924	878	4.84
25	A'	495	470	0.93
26	A'	388	369	2.89
27	A'	317	301	0.75
28	A'	138	131	0.91
29	A"	3160	3003	52.91
30	A"	3140	2983	28.07
31	A"	3108	2954	4.40
32	A"	3086	2932	58.99
33	A"	3040	2889	56.64
34	A"	1521	1445	7.34
35	A"	1505	1430	6.27
36	A"	1340	1273	0.04
37	A"	1328	1262	0.10
38	A"	1272	1208	3.28
39	A"	1222	1161	6.86
40	A"	1192	1133	0.30
41	A"	965	917	0.08
42	A"	832	791	0.58
43	A"	759	721	1.82
44	A"	255	243	0.80
45	A"	235	223	2.75
46	A"	131	124	1.01
47	A"	95	90	0.64
48	A"	70	66	1.62

Unscaled Zero Point Vibrational Energy (zpe) 36799.3 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 34966.7 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
0.54561	0.04057	0.03915

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	1.502	2.756	0.000
C2	1.437	1.228	0.000
C3	-1.550	-2.604	0.000
O4	-1.427	-1.199	0.000
C5	-0.070	-0.809	0.000
C6	0.000	0.707	0.000
H7	-2.616	-2.834	0.000
H8	2.536	3.112	0.000
H9	1.003	3.163	0.885
H10	1.003	3.163	-0.885
H11	1.964	0.838	0.880
H12	1.964	0.838	-0.880
H13	-1.086	-3.048	0.892
H14	-1.086	-3.048	-0.892
H15	-0.533	1.080	-0.882
H16	-0.533	1.080	0.882
H17	0.443	-1.212	-0.890
H18	0.443	-1.212	0.890

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5288	6.1679	4.9216	3.8956	2.5402	6.9433	1.0939	1.0945	1.0945	2.1594	2.1594	6.4173	6.4173	2.7795	2.7795	4.2014	4.2014
C2	1.5288		4.8588	3.7543	2.5335	1.5284	5.7387	2.1812	2.1711	2.1711	1.0971	1.0971	5.0449	5.0449	2.1631	2.1631	2.7805	2.7805
C3	6.1679	4.8588		1.4102	2.3270	3.6561	1.0906	7.0266	6.3684	6.3684	4.9970	4.9970	1.0996	1.0996	3.9228	3.9228	2.5893	2.5893
O4	4.9216	3.7543	1.4102		1.4127	2.3814	2.0218	5.8563	5.0710	5.0710	4.0525	4.0525	2.0814	2.0814	2.6029	2.6029	2.0713	2.0713
C5	3.8956	2.5335	2.3270	1.4127		1.5175	3.2540	4.7078	4.2079	4.2079	2.7606	2.7606	2.6164	2.6164	2.1358	2.1358	1.1031	1.1031
C6	2.5402	1.5284	3.6561	2.3814	1.5175		4.4031	3.4952	2.7962	2.7962	2.1557	2.1557	4.0100	4.0100	1.0961	1.0961	2.1609	2.1609
H7	6.9433	5.7387	1.0906	2.0218	3.2540	4.4031		7.8682	7.0602	7.0602	5.9361	5.9361	1.7842	1.7842	4.5216	4.5216	3.5757	3.5757
H8	1.0939	2.1812	7.0266	5.8563	4.7078	3.4952	7.8682		1.7712	1.7712	2.5044	2.5044	7.2020	7.2020	3.7848	3.7848	4.8853	4.8853
H9	1.0945	2.1711	6.3684	5.0710	4.2079	2.7962	7.0602	1.7712		1.7695	2.5152	3.0725	6.5530	6.7897	3.1332	2.5873	4.7536	4.4100
H10	1.0945	2.1711	6.3684	5.0710	4.2079	2.7962	7.0602	1.7712	1.7695		3.0725	2.5152	6.7897	6.5530	2.5873	3.1332	4.4100	4.7536
H11	2.1594	1.0971	4.9970	4.0525	2.7606	2.1557	5.9361	2.5044	2.5152	3.0725		1.7598	4.9404	5.2486	3.0651	2.5080	3.1056	2.5522
H12	2.1594	1.0971	4.9970	4.0525	2.7606	2.1557	5.9361	2.5044	3.0725	2.5152	1.7598		5.2486	4.9404	2.5080	3.0651	2.5522	3.1056
H13	6.4173	5.0449	1.0996	2.0814	2.6164	4.0100	1.7842	7.2020	6.5530	6.7897	4.9404	5.2486		1.7848	4.5279	4.1656	2.9814	2.3902
H14	6.4173	5.0449	1.0996	2.0814	2.6164	4.0100	1.7842	7.2020	6.7897	6.5530	5.2486	4.9404	1.7848		4.1656	4.5279	2.3902	2.9814
H15	2.7795	2.1631	3.9228	2.6029	2.1358	1.0961	4.5216	3.7848	3.1332	2.5873	3.0651	2.5080	4.5279	4.1656		1.7646	2.4911	3.0570
H16	2.7795	2.1631	3.9228	2.6029	2.1358	1.0961	4.5216	3.7848	2.5873	3.1332	2.5080	3.0651	4.1656	4.5279	1.7646		3.0570	2.4911
H17	4.2014	2.7805	2.5893	2.0713	1.1031	2.1609	3.5757	4.8853	4.7536	4.4100	3.1056	2.5522	2.9814	2.3902	2.4911	3.0570		1.7793
H18	4.2014	2.7805	2.5893	2.0713	1.1031	2.1609	3.5757	4.8853	4.4100	4.7536	2.5522	3.1056	2.3902	2.9814	3.0570	2.4911	1.7793

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	112.384	C1	C2	H11	109.545
C1	C2	H12	109.545	C2	C1	H8	111.463
C2	C1	H9	110.620	C2	C1	H10	110.620
C2	C6	C5	112.561	C2	C6	H15	109.924
C2	C6	H16	109.924	C3	O4	C5	111.045
O4	C3	H7	107.201	O4	C3	H13	111.453
O4	C3	H14	111.453	O4	C5	C6	108.669
O4	C5	H17	110.238	O4	C5	H18	110.238
C5	C6	H15	108.533	C5	C6	H16	108.533
C6	C2	H11	109.280	C6	C2	H12	109.280
C6	C5	H17	110.088	C6	C5	H18	110.088
H7	C3	H13	109.093	H7	C3	H14	109.093
H8	C1	H9	108.070	H8	C1	H10	108.070
H9	C1	H10	107.869	H11	C2	H12	106.642
H13	C3	H14	108.496	H15	C6	H16	107.206
H17	C5	H18	107.518

Electronic energy levels

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-)