CCCBDB calculation results Page

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

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-272.228205
Energy at 298.15K	-272.241594
HF Energy	-271.267081
Nuclear repulsion energy	249.029037

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3030	27.37
2	A'	3170	3005	32.82
3	A'	3092	2931	39.39
4	A'	3079	2919	24.93
5	A'	3075	2915	18.52
6	A'	3038	2879	69.63
7	A'	3010	2853	40.36
8	A'	1560	1478	1.03
9	A'	1536	1456	6.96
10	A'	1531	1451	8.10
11	A'	1520	1440	0.95
12	A'	1514	1435	0.02
13	A'	1509	1430	0.55
14	A'	1461	1385	26.77
15	A'	1437	1362	2.62
16	A'	1414	1341	0.39
17	A'	1313	1244	1.69
18	A'	1253	1188	29.64
19	A'	1183	1122	127.32
20	A'	1153	1093	30.00
21	A'	1105	1047	1.01
22	A'	1062	1007	2.28
23	A'	1000	948	23.29
24	A'	924	876	5.52
25	A'	499	473	0.77
26	A'	389	368	3.20
27	A'	319	303	0.81
28	A'	140	133	0.99
29	A"	3169	3003	56.68
30	A"	3151	2987	22.52
31	A"	3118	2956	4.82
32	A"	3103	2941	52.71
33	A"	3053	2894	51.99
34	A"	1522	1443	7.21
35	A"	1506	1428	6.05
36	A"	1340	1270	0.06
37	A"	1329	1260	0.02
38	A"	1274	1207	3.01
39	A"	1224	1161	5.90
40	A"	1195	1133	0.32
41	A"	972	921	0.05
42	A"	839	796	0.50
43	A"	767	727	1.26
44	A"	252	239	0.90
45	A"	233	221	2.96
46	A"	130	123	1.03
47	A"	91	86	0.56
48	A"	63	60	2.11

Unscaled Zero Point Vibrational Energy (zpe) 36906.2 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 34983.4 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/TZVP

A	B	C
0.54836	0.04066	0.03924

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

Geometric Data calculated at MP2/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.513	2.743	0.000
C2	1.437	1.221	0.000
C3	-1.552	-2.602	0.000
O4	-1.434	-1.195	0.000
C5	-0.075	-0.799	0.000
C6	0.000	0.712	0.000
H7	-2.614	-2.838	0.000
H8	2.546	3.091	0.000
H9	1.019	3.154	0.882
H10	1.019	3.154	-0.882
H11	1.959	0.829	0.878
H12	1.959	0.829	-0.878
H13	-1.087	-3.041	0.890
H14	-1.087	-3.041	-0.890
H15	-0.525	1.088	-0.881
H16	-0.525	1.088	0.881
H17	0.435	-1.202	-0.887
H18	0.435	-1.202	0.887

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5242	6.1617	4.9182	3.8811	2.5325	6.9405	1.0905	1.0912	1.0912	2.1519	2.1519	6.4034	6.4034	2.7690	2.7690	4.1846	4.1846
C2	1.5242		4.8528	3.7516	2.5223	1.5242	5.7337	2.1745	2.1656	2.1656	1.0936	1.0936	5.0322	5.0322	2.1548	2.1548	2.7677	2.7677
C3	6.1617	4.8528		1.4126	2.3317	3.6598	1.0872	7.0149	6.3659	6.3659	4.9874	4.9874	1.0958	1.0958	3.9309	3.9309	2.5876	2.5876
O4	4.9182	3.7516	1.4126		1.4158	2.3857	2.0226	5.8487	5.0701	5.0701	4.0469	4.0469	2.0785	2.0785	2.6104	2.6104	2.0684	2.0684
C5	3.8811	2.5223	2.3317	1.4158		1.5125	3.2564	4.6901	4.1949	4.1949	2.7487	2.7487	2.6163	2.6163	2.1307	2.1307	1.0995	1.0995
C6	2.5325	1.5242	3.6598	2.3857	1.5125		4.4081	3.4846	2.7892	2.7892	2.1496	2.1496	4.0072	4.0072	1.0925	1.0925	2.1538	2.1538
H7	6.9405	5.7337	1.0872	2.0226	3.2564	4.4081		7.8594	7.0621	7.0621	5.9265	5.9265	1.7784	1.7784	4.5333	4.5333	3.5713	3.5713
H8	1.0905	2.1745	7.0149	5.8487	4.6901	3.4846	7.8594		1.7648	1.7648	2.4958	2.4958	7.1827	7.1827	3.7710	3.7710	4.8654	4.8654
H9	1.0912	2.1656	6.3659	5.0701	4.1949	2.7892	7.0621	1.7648		1.7641	2.5072	3.0632	6.5429	6.7788	3.1240	2.5791	4.7375	4.3948
H10	1.0912	2.1656	6.3659	5.0701	4.1949	2.7892	7.0621	1.7648	1.7641		3.0632	2.5072	6.7788	6.5429	2.5791	3.1240	4.3948	4.7375
H11	2.1519	1.0936	4.9874	4.0469	2.7487	2.1496	5.9265	2.4958	2.5072	3.0632		1.7556	4.9251	5.2329	3.0545	2.4974	3.0926	2.5395
H12	2.1519	1.0936	4.9874	4.0469	2.7487	2.1496	5.9265	2.4958	3.0632	2.5072	1.7556		5.2329	4.9251	2.4974	3.0545	2.5395	3.0926
H13	6.4034	5.0322	1.0958	2.0785	2.6163	4.0072	1.7784	7.1827	6.5429	6.7788	4.9251	5.2329		1.7809	4.5279	4.1670	2.9763	2.3870
H14	6.4034	5.0322	1.0958	2.0785	2.6163	4.0072	1.7784	7.1827	6.7788	6.5429	5.2329	4.9251	1.7809		4.1670	4.5279	2.3870	2.9763
H15	2.7690	2.1548	3.9309	2.6104	2.1307	1.0925	4.5333	3.7710	3.1240	2.5791	3.0545	2.4974	4.5279	4.1670		1.7618	2.4831	3.0483
H16	2.7690	2.1548	3.9309	2.6104	2.1307	1.0925	4.5333	3.7710	2.5791	3.1240	2.4974	3.0545	4.1670	4.5279	1.7618		3.0483	2.4831
H17	4.1846	2.7677	2.5876	2.0684	1.0995	2.1538	3.5713	4.8654	4.7375	4.3948	3.0926	2.5395	2.9763	2.3870	2.4831	3.0483		1.7745
H18	4.1846	2.7677	2.5876	2.0684	1.0995	2.1538	3.5713	4.8654	4.3948	4.7375	2.5395	3.0926	2.3870	2.9763	3.0483	2.4831	1.7745

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	112.356	C1	C2	H11	109.480
C1	C2	H12	109.480	C2	C1	H8	111.459
C2	C1	H9	110.708	C2	C1	H10	110.708
C2	C6	C5	112.321	C2	C6	H15	109.769
C2	C6	H16	109.769	C3	O4	C5	111.049
O4	C3	H7	107.302	O4	C3	H13	111.281
O4	C3	H14	111.281	O4	C5	C6	109.071
O4	C5	H17	109.998	O4	C5	H18	109.998
C5	C6	H15	108.685	C5	C6	H16	108.685
C6	C2	H11	109.299	C6	C2	H12	109.299
C6	C5	H17	110.081	C6	C5	H18	110.081
H7	C3	H13	109.112	H7	C3	H14	109.112
H8	C1	H9	107.982	H8	C1	H10	107.982
H9	C1	H10	107.867	H11	C2	H12	106.769
H13	C3	H14	108.705	H15	C6	H16	107.483
H17	C5	H18	107.599

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

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