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	-272.102737
Energy at 298.15K	-272.116210
HF Energy	-271.191448
Nuclear repulsion energy	248.763266

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'	3238	3032	30.03
2	A'	3222	3017	30.77
3	A'	3132	2933	36.10
4	A'	3125	2927	20.28
5	A'	3115	2917	17.73
6	A'	3075	2880	63.81
7	A'	3044	2850	37.43
8	A'	1589	1488	0.28
9	A'	1569	1470	3.27
10	A'	1566	1467	8.02
11	A'	1554	1455	0.54
12	A'	1547	1449	0.19
13	A'	1525	1428	1.47
14	A'	1473	1379	37.58
15	A'	1466	1373	0.93
16	A'	1428	1337	2.31
17	A'	1324	1240	2.18
18	A'	1255	1175	40.92
19	A'	1196	1120	118.24
20	A'	1164	1090	20.45
21	A'	1117	1046	0.53
22	A'	1077	1009	1.44
23	A'	1006	942	20.68
24	A'	936	877	5.66
25	A'	499	467	1.23
26	A'	391	366	2.92
27	A'	321	300	0.83
28	A'	141	132	1.02
29	A"	3221	3016	43.28
30	A"	3194	2991	32.92
31	A"	3163	2962	6.42
32	A"	3145	2946	57.42
33	A"	3089	2893	56.57
34	A"	1560	1461	5.52
35	A"	1548	1450	4.11
36	A"	1364	1278	0.07
37	A"	1349	1263	0.06
38	A"	1289	1207	1.72
39	A"	1237	1159	6.73
40	A"	1200	1124	0.55
41	A"	982	919	0.02
42	A"	839	786	0.63
43	A"	762	714	1.94
44	A"	264	247	0.52
45	A"	239	224	3.31
46	A"	140	131	1.14
47	A"	105	98	1.14
48	A"	75	70	1.51

Unscaled Zero Point Vibrational Energy (zpe) 37429.6 cm^-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 35052.8 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
0.54771	0.04056	0.03913

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	1.473	2.768	0.000
C2	1.427	1.244	0.000
C3	-1.539	-2.619	0.000
O4	-1.414	-1.209	0.000
C5	-0.052	-0.810	0.000
C6	0.000	0.704	0.000
H7	-2.602	-2.843	0.000
H8	2.499	3.134	0.000
H9	0.973	3.170	0.881
H10	0.973	3.170	-0.881
H11	1.959	0.862	0.875
H12	1.959	0.862	-0.875
H13	-1.077	-3.063	0.888
H14	-1.077	-3.063	-0.888
H15	-0.538	1.069	-0.877
H16	-0.538	1.069	0.877
H17	0.463	-1.212	-0.884
H18	0.463	-1.212	0.884

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5245	6.1717	4.9142	3.8895	2.5361	6.9350	1.0893	1.0899	1.0899	2.1525	2.1525	6.4262	6.4262	2.7757	2.7757	4.2003	4.2003
C2	1.5245		4.8699	3.7529	2.5309	1.5255	5.7391	2.1733	2.1657	2.1657	1.0932	1.0932	5.0608	5.0608	2.1590	2.1590	2.7827	2.7827
C3	6.1717	4.8699		1.4153	2.3415	3.6615	1.0867	7.0288	6.3712	6.3712	5.0116	5.0116	1.0952	1.0952	3.9199	3.9199	2.6016	2.6016
O4	4.9142	3.7529	1.4153		1.4189	2.3783	2.0208	5.8458	5.0640	5.0640	4.0531	4.0531	2.0833	2.0833	2.5927	2.5927	2.0743	2.0743
C5	3.8895	2.5309	2.3415	1.4189		1.5147	3.2615	4.6974	4.2031	4.2031	2.7577	2.7577	2.6300	2.6300	2.1296	2.1296	1.0993	1.0993
C6	2.5361	1.5255	3.6615	2.3783	1.5147		4.3990	3.4862	2.7936	2.7936	2.1512	2.1512	4.0173	4.0173	1.0920	1.0920	2.1600	2.1600
H7	6.9350	5.7391	1.0867	2.0208	3.2615	4.3990		7.8584	7.0507	7.0507	5.9412	5.9412	1.7784	1.7784	4.5088	4.5088	3.5829	3.5829
H8	1.0893	2.1733	7.0288	5.8458	4.6974	3.4862	7.8584		1.7628	1.7628	2.4941	2.4941	7.2103	7.2103	3.7768	3.7768	4.8804	4.8804
H9	1.0899	2.1657	6.3712	5.0640	4.2031	2.7936	7.0507	1.7628		1.7612	2.5096	3.0629	6.5616	6.7958	3.1289	2.5883	4.7514	4.4115
H10	1.0899	2.1657	6.3712	5.0640	4.2031	2.7936	7.0507	1.7628	1.7612		3.0629	2.5096	6.7958	6.5616	2.5883	3.1289	4.4115	4.7514
H11	2.1525	1.0932	5.0116	4.0531	2.7577	2.1512	5.9412	2.4941	2.5096	3.0629		1.7505	4.9625	5.2664	3.0576	2.5054	3.1042	2.5573
H12	2.1525	1.0932	5.0116	4.0531	2.7577	2.1512	5.9412	2.4941	3.0629	2.5096	1.7505		5.2664	4.9625	2.5054	3.0576	2.5573	3.1042
H13	6.4262	5.0608	1.0952	2.0833	2.6300	4.0173	1.7784	7.2103	6.5616	6.7958	4.9625	5.2664		1.7762	4.5252	4.1666	2.9901	2.4081
H14	6.4262	5.0608	1.0952	2.0833	2.6300	4.0173	1.7784	7.2103	6.7958	6.5616	5.2664	4.9625	1.7762		4.1666	4.5252	2.4081	2.9901
H15	2.7757	2.1590	3.9199	2.5927	2.1296	1.0920	4.5088	3.7768	3.1289	2.5883	3.0576	2.5054	4.5252	4.1666		1.7548	2.4903	3.0505
H16	2.7757	2.1590	3.9199	2.5927	2.1296	1.0920	4.5088	3.7768	2.5883	3.1289	2.5054	3.0576	4.1666	4.5252	1.7548		3.0505	2.4903
H17	4.2003	2.7827	2.6016	2.0743	1.0993	2.1600	3.5829	4.8804	4.7514	4.4115	3.1042	2.5573	2.9901	2.4081	2.4903	3.0505		1.7688
H18	4.2003	2.7827	2.6016	2.0743	1.0993	2.1600	3.5829	4.8804	4.4115	4.7514	2.5573	3.1042	2.4081	2.9901	3.0505	2.4903	1.7688

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	112.508	C1	C2	H11	109.527
C1	C2	H12	109.527	C2	C1	H8	111.411
C2	C1	H9	110.773	C2	C1	H10	110.773
C2	C6	C5	112.712	C2	C6	H15	110.036
C2	C6	H16	110.036	C3	O4	C5	111.409
O4	C3	H7	106.999	O4	C3	H13	111.526
O4	C3	H14	111.526	O4	C5	C6	108.289
O4	C5	H17	110.276	O4	C5	H18	110.276
C5	C6	H15	108.474	C5	C6	H16	108.474
C6	C2	H11	109.353	C6	C2	H12	109.353
C6	C5	H17	110.443	C6	C5	H18	110.443
H7	C3	H13	109.188	H7	C3	H14	109.188
H8	C1	H9	107.974	H8	C1	H10	107.974
H9	C1	H10	107.795	H11	C2	H12	106.385
H13	C3	H14	108.369	H15	C6	H16	106.922
H17	C5	H18	107.123

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-)