CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-272.227575
Energy at 298.15K	-272.241038
HF Energy	-271.227619
Nuclear repulsion energy	248.924306

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=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3024	28.99
2	A'	3167	3000	32.96
3	A'	3088	2924	40.50
4	A'	3077	2914	23.63
5	A'	3071	2909	19.62
6	A'	3032	2871	70.68
7	A'	3006	2847	39.17
8	A'	1571	1488	2.86
9	A'	1551	1469	6.59
10	A'	1547	1465	13.93
11	A'	1534	1453	0.80
12	A'	1529	1448	0.25
13	A'	1518	1438	0.01
14	A'	1464	1387	24.80
15	A'	1450	1373	6.89
16	A'	1414	1339	0.76
17	A'	1314	1244	3.84
18	A'	1255	1188	35.01
19	A'	1196	1132	124.93
20	A'	1156	1095	19.79
21	A'	1113	1054	0.84
22	A'	1073	1016	1.76
23	A'	1011	958	23.21
24	A'	930	881	6.65
25	A'	503	477	1.11
26	A'	392	372	3.16
27	A'	323	306	0.73
28	A'	142	134	1.04
29	A"	3167	2999	54.28
30	A"	3146	2980	28.23
31	A"	3114	2950	4.69
32	A"	3096	2932	59.66
33	A"	3049	2888	59.42
34	A"	1541	1460	10.01
35	A"	1529	1449	8.52
36	A"	1359	1287	0.06
37	A"	1347	1276	0.02
38	A"	1283	1215	2.39
39	A"	1228	1163	6.61
40	A"	1200	1136	0.18
41	A"	977	925	0.04
42	A"	835	790	0.76
43	A"	751	712	3.06
44	A"	259	246	1.43
45	A"	242	229	2.58
46	A"	139	131	1.12
47	A"	101	96	0.86
48	A"	74	70	1.62

Unscaled Zero Point Vibrational Energy (zpe) 37026.8 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 35068.0 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=FULL/6-311G*

A	B	C
0.54730	0.04065	0.03922

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.489	2.758	0.000
C2	1.431	1.233	0.000
C3	-1.544	-2.606	0.000
O4	-1.419	-1.202	0.000
C5	-0.063	-0.809	0.000
C6	0.000	0.705	0.000
H7	-2.610	-2.833	0.000
H8	2.520	3.121	0.000
H9	0.990	3.166	0.883
H10	0.990	3.166	-0.883
H11	1.962	0.846	0.878
H12	1.962	0.846	-0.878
H13	-1.082	-3.051	0.891
H14	-1.082	-3.051	-0.891
H15	-0.537	1.074	-0.880
H16	-0.537	1.074	0.880
H17	0.449	-1.213	-0.888
H18	0.449	-1.213	0.888

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5259	6.1623	4.9134	3.8898	2.5365	6.9321	1.0927	1.0931	1.0931	2.1561	2.1561	6.4142	6.4142	2.7780	2.7780	4.1997	4.1997
C2	1.5259		4.8574	3.7492	2.5303	1.5258	5.7324	2.1789	2.1706	2.1706	1.0962	1.0962	5.0457	5.0457	2.1623	2.1623	2.7814	2.7814
C3	6.1623	4.8574		1.4092	2.3291	3.6531	1.0891	7.0223	6.3659	6.3659	4.9982	4.9982	1.0981	1.0981	3.9152	3.9152	2.5894	2.5894
O4	4.9134	3.7492	1.4092		1.4120	2.3770	2.0187	5.8484	5.0666	5.0666	4.0494	4.0494	2.0793	2.0793	2.5947	2.5947	2.0687	2.0687
C5	3.8898	2.5303	2.3291	1.4120		1.5146	3.2529	4.7023	4.2060	4.2060	2.7585	2.7585	2.6187	2.6187	2.1314	2.1314	1.1021	1.1021
C6	2.5365	1.5258	3.6531	2.3770	1.5146		4.3956	3.4910	2.7966	2.7966	2.1539	2.1539	4.0081	4.0081	1.0952	1.0952	2.1603	2.1603
H7	6.9321	5.7324	1.0891	2.0187	3.2529	4.3956		7.8583	7.0517	7.0517	5.9332	5.9332	1.7822	1.7822	4.5086	4.5086	3.5735	3.5735
H8	1.0927	2.1789	7.0223	5.8484	4.7023	3.4910	7.8583		1.7666	1.7666	2.5010	2.5010	7.2006	7.2006	3.7829	3.7829	4.8842	4.8842
H9	1.0931	2.1706	6.3659	5.0666	4.2060	2.7966	7.0517	1.7666		1.7656	2.5153	3.0703	6.5531	6.7890	3.1337	2.5909	4.7546	4.4125
H10	1.0931	2.1706	6.3659	5.0666	4.2060	2.7966	7.0517	1.7666	1.7656		3.0703	2.5153	6.7890	6.5531	2.5909	3.1337	4.4125	4.7546
H11	2.1561	1.0962	4.9982	4.0494	2.7585	2.1539	5.9332	2.5010	2.5153	3.0703		1.7557	4.9445	5.2514	3.0639	2.5094	3.1059	2.5549
H12	2.1561	1.0962	4.9982	4.0494	2.7585	2.1539	5.9332	2.5010	3.0703	2.5153	1.7557		5.2514	4.9445	2.5094	3.0639	2.5549	3.1059
H13	6.4142	5.0457	1.0981	2.0793	2.6187	4.0081	1.7822	7.2006	6.5531	6.7890	4.9445	5.2514		1.7823	4.5213	4.1600	2.9812	2.3919
H14	6.4142	5.0457	1.0981	2.0793	2.6187	4.0081	1.7822	7.2006	6.7890	6.5531	5.2514	4.9445	1.7823		4.1600	4.5213	2.3919	2.9812
H15	2.7780	2.1623	3.9152	2.5947	2.1314	1.0952	4.5086	3.7829	3.1337	2.5909	3.0639	2.5094	4.5213	4.1600		1.7600	2.4902	3.0542
H16	2.7780	2.1623	3.9152	2.5947	2.1314	1.0952	4.5086	3.7829	2.5909	3.1337	2.5094	3.0639	4.1600	4.5213	1.7600		3.0542	2.4902
H17	4.1997	2.7814	2.5894	2.0687	1.1021	2.1603	3.5735	4.8842	4.7546	4.4125	3.1059	2.5549	2.9812	2.3919	2.4902	3.0542		1.7766
H18	4.1997	2.7814	2.5894	2.0687	1.1021	2.1603	3.5735	4.8842	4.4125	4.7546	2.5549	3.1059	2.3919	2.9812	3.0542	2.4902	1.7766

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	112.437	C1	C2	H11	109.533
C1	C2	H12	109.533	C2	C1	H8	111.556
C2	C1	H9	110.861	C2	C1	H10	110.861
C2	C6	C5	112.652	C2	C6	H15	110.089
C2	C6	H16	110.089	C3	O4	C5	111.290
O4	C3	H7	107.109	O4	C3	H13	111.451
O4	C3	H14	111.451	O4	C5	C6	108.569
O4	C5	H17	110.129	O4	C5	H18	110.129
C5	C6	H15	108.445	C5	C6	H16	108.445
C6	C2	H11	109.368	C6	C2	H12	109.368
C6	C5	H17	110.300	C6	C5	H18	110.300
H7	C3	H13	109.144	H7	C3	H14	109.144
H8	C1	H9	107.842	H8	C1	H10	107.842
H9	C1	H10	107.720	H11	C2	H12	106.420
H13	C3	H14	108.494	H15	C6	H16	106.935
H17	C5	H18	107.414

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=FULL/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=FULL/6-311G*

States and conformations

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