CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G

	hartrees
Energy at 0K	-271.636206
Energy at 298.15K	-271.649536
Nuclear repulsion energy	244.191470

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 MP2/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3053	26.90
2	A'	3141	3005	39.77
3	A'	3065	2932	33.02
4	A'	3055	2923	24.84
5	A'	3039	2908	28.46
6	A'	3027	2896	52.22
7	A'	2995	2865	34.85
8	A'	1598	1529	0.81
9	A'	1583	1514	3.72
10	A'	1575	1507	9.66
11	A'	1570	1502	0.16
12	A'	1566	1499	1.09
13	A'	1517	1451	1.41
14	A'	1486	1422	1.67
15	A'	1456	1393	28.73
16	A'	1433	1372	1.03
17	A'	1350	1292	1.09
18	A'	1219	1166	14.10
19	A'	1163	1113	4.58
20	A'	1110	1062	17.06
21	A'	1088	1041	78.35
22	A'	1043	998	18.86
23	A'	945	904	4.35
24	A'	885	846	15.38
25	A'	487	466	1.87
26	A'	379	363	3.39
27	A'	313	299	1.42
28	A'	139	133	1.83
29	A"	3140	3004	65.02
30	A"	3119	2985	33.29
31	A"	3094	2961	61.80
32	A"	3077	2944	10.36
33	A"	3036	2905	51.73
34	A"	1574	1506	6.52
35	A"	1557	1490	5.66
36	A"	1368	1309	0.11
37	A"	1355	1296	0.50
38	A"	1299	1243	0.11
39	A"	1222	1169	6.08
40	A"	1171	1120	0.87
41	A"	996	953	0.00
42	A"	855	818	0.60
43	A"	769	736	2.65
44	A"	251	240	0.34
45	A"	215	206	4.55
46	A"	135	129	1.62
47	A"	101	97	2.60
48	A"	70	67	2.64

Unscaled Zero Point Vibrational Energy (zpe) 36909.5 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 35315.0 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 MP2/6-31G

A	B	C
0.53250	0.03894	0.03758

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

Geometric Data calculated at MP2/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.422	2.855	0.000
C2	1.427	1.309	0.000
C3	-1.538	-2.720	0.000
O4	-1.403	-1.260	0.000
C5	-0.001	-0.819	0.000
C6	0.000	0.711	0.000
H7	-2.613	-2.918	0.000
H8	2.446	3.255	0.000
H9	0.904	3.241	0.890
H10	0.904	3.241	-0.890
H11	1.975	0.943	0.884
H12	1.975	0.943	-0.884
H13	-1.075	-3.162	0.897
H14	-1.075	-3.162	-0.897
H15	-0.554	1.061	-0.885
H16	-0.554	1.061	0.885
H17	0.516	-1.215	-0.894
H18	0.516	-1.215	0.894

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5454	6.3122	4.9913	3.9402	2.5726	7.0433	1.0990	1.0996	1.0996	2.1777	2.1777	6.5757	6.5757	2.8117	2.8117	4.2644	4.2644
C2	1.5454		5.0027	3.8223	2.5633	1.5472	5.8472	2.1965	2.1900	2.1900	1.1030	1.1030	5.2015	5.2015	2.1833	2.1833	2.8288	2.8288
C3	6.3122	5.0027		1.4666	2.4443	3.7602	1.0928	7.1816	6.5033	6.5033	5.1519	5.1519	1.1017	1.1017	4.0061	4.0061	2.6983	2.6983
O4	4.9913	3.8223	1.4666		1.4693	2.4194	2.0526	5.9330	5.1355	5.1355	4.1288	4.1288	2.1281	2.1281	2.6250	2.6250	2.1172	2.1172
C5	3.9402	2.5633	2.4443	1.4693		1.5303	3.3502	4.7529	4.2541	4.2541	2.7917	2.7917	2.7286	2.7286	2.1500	2.1500	1.1058	1.1058
C6	2.5726	1.5472	3.7602	2.4194	1.5303		4.4719	3.5290	2.8301	2.8301	2.1764	2.1764	4.1182	4.1182	1.1009	1.1009	2.1853	2.1853
H7	7.0433	5.8472	1.0928	2.0526	3.3502	4.4719		7.9811	7.1482	7.1482	6.0612	6.0612	1.7965	1.7965	4.5668	4.5668	3.6722	3.6722
H8	1.0990	2.1965	7.1816	5.9330	4.7529	3.5290	7.9811		1.7799	1.7799	2.5199	2.5199	7.3742	7.3742	3.8203	3.8203	4.9506	4.9506
H9	1.0996	2.1900	6.5033	5.1355	4.2541	2.8301	7.1482	1.7799		1.7791	2.5356	3.0943	6.7017	6.9358	3.1666	2.6227	4.8156	4.4733
H10	1.0996	2.1900	6.5033	5.1355	4.2541	2.8301	7.1482	1.7799	1.7791		3.0943	2.5356	6.9358	6.7017	2.6227	3.1666	4.4733	4.8156
H11	2.1777	1.1030	5.1519	4.1288	2.7917	2.1764	6.0612	2.5199	2.5356	3.0943		1.7679	5.1140	5.4153	3.0884	2.5316	3.1539	2.6053
H12	2.1777	1.1030	5.1519	4.1288	2.7917	2.1764	6.0612	2.5199	3.0943	2.5356	1.7679		5.4153	5.1140	2.5316	3.0884	2.6053	3.1539
H13	6.5757	5.2015	1.1017	2.1281	2.7286	4.1182	1.7965	7.3742	6.7017	6.9358	5.1140	5.4153		1.7946	4.6128	4.2545	3.0866	2.5140
H14	6.5757	5.2015	1.1017	2.1281	2.7286	4.1182	1.7965	7.3742	6.9358	6.7017	5.4153	5.1140	1.7946		4.2545	4.6128	2.5140	3.0866
H15	2.8117	2.1833	4.0061	2.6250	2.1500	1.1009	4.5668	3.8203	3.1666	2.6227	3.0884	2.5316	4.6128	4.2545		1.7700	2.5148	3.0801
H16	2.8117	2.1833	4.0061	2.6250	2.1500	1.1009	4.5668	3.8203	2.6227	3.1666	2.5316	3.0884	4.2545	4.6128	1.7700		3.0801	2.5148
H17	4.2644	2.8288	2.6983	2.1172	1.1058	2.1853	3.6722	4.9506	4.8156	4.4733	3.1539	2.6053	3.0866	2.5140	2.5148	3.0801		1.7871
H18	4.2644	2.8288	2.6983	2.1172	1.1058	2.1853	3.6722	4.9506	4.4733	4.8156	2.6053	3.1539	2.5140	3.0866	3.0801	2.5148	1.7871

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	112.583	C1	C2	H11	109.495
C1	C2	H12	109.495	C2	C1	H8	111.208
C2	C1	H9	110.655	C2	C1	H10	110.655
C2	C6	C5	112.803	C2	C6	H15	109.932
C2	C6	H16	109.932	C3	O4	C5	112.728
O4	C3	H7	105.709	O4	C3	H13	111.119
O4	C3	H14	111.119	O4	C5	C6	107.511
O4	C5	H17	109.800	O4	C5	H18	109.800
C5	C6	H15	108.492	C5	C6	H16	108.492
C6	C2	H11	109.274	C6	C2	H12	109.274
C6	C5	H17	110.961	C6	C5	H18	110.961
H7	C3	H13	109.893	H7	C3	H14	109.893
H8	C1	H9	108.110	H8	C1	H10	108.110
H9	C1	H10	107.985	H11	C2	H12	106.538
H13	C3	H14	109.068	H15	C6	H16	107.007
H17	C5	H18	107.811

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G

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: MP2/6-31G

States and conformations

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