CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-50.567399
Energy at 298.15K	-50.580517
HF Energy	-49.993524
Nuclear repulsion energy	140.265698

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3051	35.03
2	A'	3066	2992	56.63
3	A'	2986	2914	40.06
4	A'	2962	2891	19.52
5	A'	2957	2886	68.40
6	A'	2940	2869	80.41
7	A'	2920	2850	43.52
8	A'	1550	1513	2.11
9	A'	1536	1499	3.16
10	A'	1528	1492	11.53
11	A'	1520	1484	0.32
12	A'	1514	1478	0.42
13	A'	1483	1448	0.59
14	A'	1448	1413	2.00
15	A'	1431	1396	26.91
16	A'	1406	1372	0.60
17	A'	1315	1283	1.71
18	A'	1197	1168	14.21
19	A'	1133	1106	8.24
20	A'	1091	1064	24.82
21	A'	1070	1044	82.48
22	A'	1022	997	17.07
23	A'	917	895	5.92
24	A'	869	848	16.67
25	A'	468	456	1.52
26	A'	364	355	3.48
27	A'	299	292	1.57
28	A'	131	128	1.81
29	A"	3068	2994	129.27
30	A"	3055	2982	7.82
31	A"	3031	2958	73.61
32	A"	3011	2939	11.22
33	A"	2981	2910	51.60
34	A"	1526	1489	7.15
35	A"	1504	1468	5.83
36	A"	1321	1289	0.23
37	A"	1306	1274	0.45
38	A"	1258	1228	0.13
39	A"	1184	1156	7.49
40	A"	1137	1109	1.18
41	A"	953	930	0.01
42	A"	823	803	0.57
43	A"	734	717	1.61
44	A"	229	224	0.36
45	A"	200	195	5.01
46	A"	122	119	1.17
47	A"	84	82	1.59
48	A"	62	60	3.80

Unscaled Zero Point Vibrational Energy (zpe) 35916.6 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 35054.6 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/CEP-121G

A	B	C
0.52437	0.03821	0.03687

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.476	2.866	0.000
C2	1.454	1.303	0.000
C3	-1.586	-2.724	0.000
O4	-1.444	-1.251	0.000
C5	-0.023	-0.820	0.000
C6	0.000	0.727	0.000
H7	-2.666	-2.916	0.000
H8	2.510	3.251	0.000
H9	0.961	3.259	0.894
H10	0.961	3.259	-0.894
H11	1.993	0.927	0.891
H12	1.993	0.927	-0.891
H13	-1.122	-3.161	0.904
H14	-1.122	-3.161	-0.904
H15	-0.545	1.084	-0.893
H16	-0.545	1.084	0.893
H17	0.482	-1.225	-0.903
H18	0.482	-1.225	0.903

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5627	6.3735	5.0473	3.9789	2.5987	7.1119	1.1035	1.1044	1.1044	2.1955	2.1955	6.6252	6.6252	2.8380	2.8380	4.3049	4.3049
C2	1.5627		5.0459	3.8631	2.5863	1.5640	5.8968	2.2160	2.2064	2.2064	1.1074	1.1074	5.2331	5.2331	2.1998	2.1998	2.8546	2.8546
C3	6.3735	5.0459		1.4796	2.4636	3.7979	1.0965	7.2446	6.5640	6.5640	5.1898	5.1898	1.1063	1.1063	4.0474	4.0474	2.7096	2.7096
O4	5.0473	3.8631	1.4796		1.4854	2.4491	2.0648	5.9923	5.1892	5.1892	4.1655	4.1655	2.1377	2.1377	2.6567	2.6567	2.1275	2.1275
C5	3.9789	2.5863	2.4636	1.4854		1.5472	3.3731	4.7950	4.2905	4.2905	2.8123	2.8123	2.7399	2.7399	2.1667	2.1667	1.1105	1.1105
C6	2.5987	1.5640	3.7979	2.4491	1.5472		4.5138	3.5599	2.8524	2.8524	2.1921	2.1921	4.1466	4.1466	1.1049	1.1049	2.2034	2.2034
H7	7.1119	5.8968	1.0965	2.0648	3.3731	4.5138		8.0512	7.2169	7.2169	6.1044	6.1044	1.8058	1.8058	4.6144	4.6144	3.6858	3.6858
H8	1.1035	2.2160	7.2446	5.9923	4.7950	3.5599	8.0512		1.7883	1.7883	2.5426	2.5426	7.4251	7.4251	3.8502	3.8502	4.9961	4.9961
H9	1.1044	2.2064	6.5640	5.1892	4.2905	2.8524	7.2169	1.7883		1.7888	2.5500	3.1131	6.7500	6.9855	3.1925	2.6456	4.8541	4.5091
H10	1.1044	2.2064	6.5640	5.1892	4.2905	2.8524	7.2169	1.7883	1.7888		3.1131	2.5500	6.9855	6.7500	2.6456	3.1925	4.5091	4.8541
H11	2.1955	1.1074	5.1898	4.1655	2.8123	2.1921	6.1044	2.5426	2.5500	3.1131		1.7828	5.1398	5.4443	3.1056	2.5421	3.1827	2.6289
H12	2.1955	1.1074	5.1898	4.1655	2.8123	2.1921	6.1044	2.5426	3.1131	2.5500	1.7828		5.4443	5.1398	2.5421	3.1056	2.6289	3.1827
H13	6.6252	5.2331	1.1063	2.1377	2.7399	4.1466	1.8058	7.4251	6.7500	6.9855	5.1398	5.4443		1.8078	4.6458	4.2844	3.0966	2.5150
H14	6.6252	5.2331	1.1063	2.1377	2.7399	4.1466	1.8058	7.4251	6.9855	6.7500	5.4443	5.1398	1.8078		4.2844	4.6458	2.5150	3.0966
H15	2.8380	2.1998	4.0474	2.6567	2.1667	1.1049	4.6144	3.8502	3.1925	2.6456	3.1056	2.5421	4.6458	4.2844		1.7851	2.5265	3.0994
H16	2.8380	2.1998	4.0474	2.6567	2.1667	1.1049	4.6144	3.8502	2.6456	3.1925	2.5421	3.1056	4.2844	4.6458	1.7851		3.0994	2.5265
H17	4.3049	2.8546	2.7096	2.1275	1.1105	2.2034	3.6858	4.9961	4.8541	4.5091	3.1827	2.6289	3.0966	2.5150	2.5265	3.0994		1.8054
H18	4.3049	2.8546	2.7096	2.1275	1.1105	2.2034	3.6858	4.9961	4.5091	4.8541	2.6289	3.1827	2.5150	3.0966	3.0994	2.5265	1.8054

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	112.431	C1	C2	H11	109.437
C1	C2	H12	109.437	C2	C1	H8	111.268
C2	C1	H9	110.462	C2	C1	H10	110.462
C2	C6	C5	112.463	C2	C6	H15	109.824
C2	C6	H16	109.824	C3	O4	C5	112.376
O4	C3	H7	105.581	O4	C3	H13	110.688
O4	C3	H14	110.688	O4	C5	C6	107.702
O4	C5	H17	109.233	O4	C5	H18	109.233
C5	C6	H15	108.417	C5	C6	H16	108.417
C6	C2	H11	109.093	C6	C2	H12	109.093
C6	C5	H17	110.940	C6	C5	H18	110.940
H7	C3	H13	110.123	H7	C3	H14	110.123
H8	C1	H9	108.189	H8	C1	H10	108.189
H9	C1	H10	108.169	H11	C2	H12	107.210
H13	C3	H14	109.580	H15	C6	H16	107.768
H17	C5	H18	108.760

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/CEP-121G

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/CEP-121G

States and conformations

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