CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-50.496755
Energy at 298.15K	-50.509872
HF Energy	-49.977966
Nuclear repulsion energy	139.677227

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-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3070	49.43
2	A'	3127	3022	71.87
3	A'	3056	2953	45.42
4	A'	3031	2929	36.57
5	A'	3024	2922	64.97
6	A'	3005	2903	97.84
7	A'	2987	2886	58.39
8	A'	1546	1494	1.89
9	A'	1534	1482	5.63
10	A'	1527	1476	9.35
11	A'	1524	1473	0.23
12	A'	1520	1469	0.18
13	A'	1484	1434	0.05
14	A'	1452	1403	3.16
15	A'	1441	1393	26.81
16	A'	1418	1370	1.97
17	A'	1322	1278	1.72
18	A'	1198	1158	13.61
19	A'	1141	1103	7.04
20	A'	1098	1061	21.99
21	A'	1075	1039	72.61
22	A'	1030	995	16.58
23	A'	922	891	4.35
24	A'	872	842	17.09
25	A'	468	452	1.83
26	A'	364	351	3.91
27	A'	299	289	1.65
28	A'	131	127	2.28
29	A"	3135	3030	178.10
30	A"	3125	3020	2.26
31	A"	3096	2992	87.73
32	A"	3085	2981	14.96
33	A"	3050	2947	68.74
34	A"	1528	1477	7.87
35	A"	1509	1458	6.74
36	A"	1340	1295	0.01
37	A"	1326	1281	0.50
38	A"	1264	1222	0.06
39	A"	1190	1149	6.21
40	A"	1140	1101	0.53
41	A"	975	942	0.04
42	A"	839	811	0.38
43	A"	758	732	4.32
44	A"	227	219	0.67
45	A"	207	200	4.84
46	A"	130	126	1.41
47	A"	86	84	3.08
48	A"	67	65	4.00

Unscaled Zero Point Vibrational Energy (zpe) 36424.8 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 35197.2 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-31G

A	B	C
0.51760	0.03799	0.03666

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

Geometric Data calculated at MP2/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.483	2.871	0.000
C2	1.463	1.301	0.000
C3	-1.579	-2.738	0.000
O4	-1.443	-1.261	0.000
C5	-0.020	-0.825	0.000
C6	0.000	0.729	0.000
H7	-2.666	-2.935	0.000
H8	2.524	3.260	0.000
H9	0.963	3.267	0.900
H10	0.963	3.267	-0.900
H11	2.007	0.922	0.897
H12	2.007	0.922	-0.897
H13	-1.110	-3.177	0.909
H14	-1.110	-3.177	-0.909
H15	-0.548	1.091	-0.898
H16	-0.548	1.091	0.898
H17	0.492	-1.231	-0.907
H18	0.492	-1.231	0.907

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5705	6.3904	5.0635	3.9900	2.6055	7.1362	1.1116	1.1121	1.1121	2.2090	2.2090	6.6426	6.6426	2.8457	2.8457	4.3168	4.3168
C2	1.5705		5.0564	3.8746	2.5920	1.5711	5.9155	2.2284	2.2198	2.2198	1.1152	1.1152	5.2435	5.2435	2.2123	2.2123	2.8596	2.8596
C3	6.3904	5.0564		1.4827	2.4680	3.8094	1.1042	7.2675	6.5828	6.5828	5.2014	5.2014	1.1134	1.1134	4.0658	4.0658	2.7172	2.7172
O4	5.0635	3.8746	1.4827		1.4890	2.4583	2.0729	6.0155	5.2065	5.2065	4.1799	4.1799	2.1462	2.1462	2.6726	2.6726	2.1375	2.1375
C5	3.9900	2.5920	2.4680	1.4890		1.5540	3.3846	4.8127	4.3039	4.3039	2.8216	2.8216	2.7467	2.7467	2.1811	2.1811	1.1177	1.1177
C6	2.6055	1.5711	3.8094	2.4583	1.5540		4.5312	3.5749	2.8602	2.8602	2.2064	2.2064	4.1605	4.1605	1.1127	1.1127	2.2151	2.2151
H7	7.1362	5.9155	1.1042	2.0729	3.3846	4.5312		8.0822	7.2422	7.2422	6.1247	6.1247	1.8182	1.8182	4.6374	4.6374	3.7011	3.7011
H8	1.1116	2.2284	7.2675	6.0155	4.8127	3.5749	8.0822		1.8018	1.8018	2.5579	2.5579	7.4477	7.4477	3.8662	3.8662	5.0128	5.0128
H9	1.1121	2.2198	6.5828	5.2065	4.3039	2.8602	7.2422	1.8018		1.7991	2.5676	3.1337	6.7691	7.0066	3.2016	2.6491	4.8707	4.5233
H10	1.1121	2.2198	6.5828	5.2065	4.3039	2.8602	7.2422	1.8018	1.7991		3.1337	2.5676	7.0066	6.7691	2.6491	3.2016	4.5233	4.8707
H11	2.2090	1.1152	5.2014	4.1799	2.8216	2.2064	6.1247	2.5579	2.5676	3.1337		1.7942	5.1485	5.4561	3.1266	2.5596	3.1912	2.6323
H12	2.2090	1.1152	5.2014	4.1799	2.8216	2.2064	6.1247	2.5579	3.1337	2.5676	1.7942		5.4561	5.1485	2.5596	3.1266	2.6323	3.1912
H13	6.6426	5.2435	1.1134	2.1462	2.7467	4.1605	1.8182	7.4477	6.7691	7.0066	5.1485	5.4561		1.8182	4.6685	4.3045	3.1061	2.5199
H14	6.6426	5.2435	1.1134	2.1462	2.7467	4.1605	1.8182	7.4477	7.0066	6.7691	5.4561	5.1485	1.8182		4.3045	4.6685	2.5199	3.1061
H15	2.8457	2.2123	4.0658	2.6726	2.1811	1.1127	4.6374	3.8662	3.2016	2.6491	3.1266	2.5596	4.6685	4.3045		1.7968	2.5443	3.1198
H16	2.8457	2.2123	4.0658	2.6726	2.1811	1.1127	4.6374	3.8662	2.6491	3.2016	2.5596	3.1266	4.3045	4.6685	1.7968		3.1198	2.5443
H17	4.3168	2.8596	2.7172	2.1375	1.1177	2.2151	3.7011	5.0128	4.8707	4.5233	3.1912	2.6323	3.1061	2.5199	2.5443	3.1198		1.8139
H18	4.3168	2.8596	2.7172	2.1375	1.1177	2.2151	3.7011	5.0128	4.5233	4.8707	2.6323	3.1912	2.5199	3.1061	3.1198	2.5443	1.8139

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	112.064	C1	C2	H11	109.507
C1	C2	H12	109.507	C2	C1	H8	111.218
C2	C1	H9	110.517	C2	C1	H10	110.517
C2	C6	C5	112.077	C2	C6	H15	109.862
C2	C6	H16	109.862	C3	O4	C5	112.298
O4	C3	H7	105.573	O4	C3	H13	110.720
O4	C3	H14	110.720	O4	C5	C6	107.754
O4	C5	H17	109.345	O4	C5	H18	109.345
C5	C6	H15	108.619	C5	C6	H16	108.619
C6	C2	H11	109.265	C6	C2	H12	109.265
C6	C5	H17	110.951	C6	C5	H18	110.951
H7	C3	H13	110.151	H7	C3	H14	110.151
H8	C1	H9	108.251	H8	C1	H10	108.251
H9	C1	H10	107.982	H11	C2	H12	107.106
H13	C3	H14	109.472	H15	C6	H16	107.689
H17	C5	H18	108.472

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-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/CEP-31G

States and conformations

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