CCCBDB calculation results Page

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

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-271.652321
Energy at 298.15K	-271.665457
HF Energy	-271.090590
Nuclear repulsion energy	242.387928

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3062	34.43
2	A'	3118	3010	51.92
3	A'	3043	2937	38.80
4	A'	3017	2913	23.82
5	A'	3014	2909	53.34
6	A'	2995	2891	79.03
7	A'	2975	2872	49.43
8	A'	1555	1501	3.02
9	A'	1546	1492	5.55
10	A'	1537	1484	9.73
11	A'	1534	1480	0.89
12	A'	1531	1478	0.22
13	A'	1489	1437	0.08
14	A'	1458	1407	3.55
15	A'	1442	1392	25.90
16	A'	1423	1374	0.40
17	A'	1334	1288	0.26
18	A'	1199	1158	12.46
19	A'	1142	1103	4.80
20	A'	1095	1057	18.76
21	A'	1072	1035	80.55
22	A'	1026	990	17.33
23	A'	923	891	4.31
24	A'	863	833	17.43
25	A'	470	454	2.03
26	A'	366	354	3.80
27	A'	302	292	1.54
28	A'	134	129	2.23
29	A"	3119	3011	110.90
30	A"	3107	2999	14.40
31	A"	3083	2976	69.76
32	A"	3065	2959	12.69
33	A"	3030	2925	52.90
34	A"	1541	1488	8.82
35	A"	1524	1471	7.86
36	A"	1340	1294	0.12
37	A"	1328	1282	0.48
38	A"	1274	1230	0.10
39	A"	1199	1157	6.02
40	A"	1144	1104	0.54
41	A"	983	949	0.09
42	A"	852	823	0.31
43	A"	773	746	4.30
44	A"	233	225	0.52
45	A"	209	201	4.99
46	A"	123	119	1.43
47	A"	90	87	2.56
48	A"	63	61	3.91

Unscaled Zero Point Vibrational Energy (zpe) 36426.5 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 35162.5 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/SDD

A	B	C
0.52348	0.03839	0.03704

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

Geometric Data calculated at MP2/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.459	2.862	0.000
C2	1.450	1.302	0.000
C3	-1.568	-2.731	0.000
O4	-1.426	-1.259	0.000
C5	-0.009	-0.821	0.000
C6	0.000	0.722	0.000
H7	-2.649	-2.923	0.000
H8	2.492	3.256	0.000
H9	0.940	3.253	0.895
H10	0.940	3.253	-0.895
H11	1.993	0.929	0.892
H12	1.993	0.929	-0.892
H13	-1.103	-3.171	0.904
H14	-1.103	-3.171	-0.904
H15	-0.547	1.079	-0.894
H16	-0.547	1.079	0.894
H17	0.503	-1.222	-0.902
H18	0.503	-1.222	0.902

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5604	6.3596	5.0308	3.9653	2.5903	7.0955	1.1052	1.1057	1.1057	2.1953	2.1953	6.6173	6.6173	2.8294	2.8294	4.2903	4.2903
C2	1.5604		5.0366	3.8508	2.5759	1.5614	5.8864	2.2144	2.2060	2.2060	1.1091	1.1091	5.2293	5.2293	2.1990	2.1990	2.8424	2.8424
C3	6.3596	5.0366		1.4789	2.4651	3.7922	1.0985	7.2332	6.5495	6.5495	5.1830	5.1830	1.1073	1.1073	4.0438	4.0438	2.7164	2.7164
O4	5.0308	3.8508	1.4789		1.4837	2.4410	2.0651	5.9778	5.1727	5.1727	4.1557	4.1557	2.1398	2.1398	2.6523	2.6523	2.1300	2.1300
C5	3.9653	2.5759	2.4651	1.4837		1.5436	3.3748	4.7829	4.2780	4.2780	2.8042	2.8042	2.7455	2.7455	2.1676	2.1676	1.1118	1.1118
C6	2.5903	1.5614	3.7922	2.4410	1.5436		4.5060	3.5538	2.8442	2.8442	2.1930	2.1930	4.1465	4.1465	1.1068	1.1068	2.2012	2.2012
H7	7.0955	5.8864	1.0985	2.0651	3.3748	4.5060		8.0378	7.1990	7.1990	6.0973	6.0973	1.8077	1.8077	4.6075	4.6075	3.6937	3.6937
H8	1.1052	2.2144	7.2332	5.9778	4.7829	3.5538	8.0378		1.7912	1.7912	2.5418	2.5418	7.4196	7.4196	3.8438	3.8438	4.9818	4.9818
H9	1.1057	2.2060	6.5495	5.1727	4.2780	2.8442	7.1990	1.7912		1.7897	2.5513	3.1150	6.7415	6.9773	3.1841	2.6344	4.8417	4.4958
H10	1.1057	2.2060	6.5495	5.1727	4.2780	2.8442	7.1990	1.7912	1.7897		3.1150	2.5513	6.9773	6.7415	2.6344	3.1841	4.4958	4.8417
H11	2.1953	1.1091	5.1830	4.1557	2.8042	2.1930	6.0973	2.5418	2.5513	3.1150		1.7845	5.1377	5.4425	3.1084	2.5441	3.1724	2.6160
H12	2.1953	1.1091	5.1830	4.1557	2.8042	2.1930	6.0973	2.5418	3.1150	2.5513	1.7845		5.4425	5.1377	2.5441	3.1084	2.6160	3.1724
H13	6.6173	5.2293	1.1073	2.1398	2.7455	4.1465	1.8077	7.4196	6.7415	6.9773	5.1377	5.4425		1.8072	4.6478	4.2862	3.1054	2.5261
H14	6.6173	5.2293	1.1073	2.1398	2.7455	4.1465	1.8077	7.4196	6.9773	6.7415	5.4425	5.1377	1.8072		4.2862	4.6478	2.5261	3.1054
H15	2.8294	2.1990	4.0438	2.6523	2.1676	1.1068	4.6075	3.8438	3.1841	2.6344	3.1084	2.5441	4.6478	4.2862		1.7873	2.5284	3.1014
H16	2.8294	2.1990	4.0438	2.6523	2.1676	1.1068	4.6075	3.8438	2.6344	3.1841	2.5441	3.1084	4.2862	4.6478	1.7873		3.1014	2.5284
H17	4.2903	2.8424	2.7164	2.1300	1.1118	2.2012	3.6937	4.9818	4.8417	4.4958	3.1724	2.6160	3.1054	2.5261	2.5284	3.1014		1.8050
H18	4.2903	2.8424	2.7164	2.1300	1.1118	2.2012	3.6937	4.9818	4.4958	4.8417	2.6160	3.1724	2.5261	3.1054	3.1014	2.5284	1.8050

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	112.145	C1	C2	H11	109.484
C1	C2	H12	109.484	C2	C1	H8	111.202
C2	C1	H9	110.512	C2	C1	H10	110.512
C2	C6	C5	112.113	C2	C6	H15	109.838
C2	C6	H16	109.838	C3	O4	C5	112.627
O4	C3	H7	105.548	O4	C3	H13	110.852
O4	C3	H14	110.852	O4	C5	C6	107.462
O4	C5	H17	109.470	O4	C5	H18	109.470
C5	C6	H15	108.621	C5	C6	H16	108.621
C6	C2	H11	109.241	C6	C2	H12	109.241
C6	C5	H17	110.939	C6	C5	H18	110.939
H7	C3	H13	110.075	H7	C3	H14	110.075
H8	C1	H9	108.227	H8	C1	H10	108.227
H9	C1	H10	108.057	H11	C2	H12	107.115
H13	C3	H14	109.387	H15	C6	H16	107.696
H17	C5	H18	108.541

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/SDD

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/SDD

States and conformations

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