CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311+G(3df,2p)

	hartrees
Energy at 0K	-273.073443
Energy at 298.15K	-273.086756
Nuclear repulsion energy	248.173014

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 B3LYP/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3103	3001	29.15
2	A'	3082	2980	39.97
3	A'	3020	2920	57.71
4	A'	3015	2916	16.19
5	A'	3000	2901	19.98
6	A'	2963	2865	83.32
7	A'	2936	2839	39.61
8	A'	1528	1478	4.16
9	A'	1513	1463	2.38
10	A'	1505	1455	11.62
11	A'	1498	1449	0.37
12	A'	1493	1443	0.37
13	A'	1479	1430	0.02
14	A'	1425	1378	16.84
15	A'	1413	1366	5.72
16	A'	1386	1340	0.10
17	A'	1302	1259	2.34
18	A'	1224	1184	27.68
19	A'	1153	1115	148.21
20	A'	1127	1089	37.40
21	A'	1065	1030	1.11
22	A'	1026	992	2.01
23	A'	975	943	20.90
24	A'	901	871	7.41
25	A'	488	472	1.04
26	A'	380	367	3.01
27	A'	312	302	0.77
28	A'	138	133	0.86
29	A"	3078	2976	66.26
30	A"	3056	2955	28.28
31	A"	3021	2921	4.38
32	A"	3001	2902	58.42
33	A"	2958	2861	52.34
34	A"	1501	1451	7.30
35	A"	1489	1440	7.19
36	A"	1325	1281	0.05
37	A"	1314	1270	0.02
38	A"	1254	1212	2.46
39	A"	1198	1158	5.69
40	A"	1172	1134	0.30
41	A"	955	924	0.01
42	A"	817	790	0.41
43	A"	744	720	2.53
44	A"	245	237	0.50
45	A"	223	215	2.51
46	A"	137	132	1.45
47	A"	99	95	1.46
48	A"	73	71	0.87

Unscaled Zero Point Vibrational Energy (zpe) 36052.6 cm^-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 34862.9 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 B3LYP/6-311+G(3df,2p)

A	B	C
0.55332	0.04013	0.03876

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

Geometric Data calculated at B3LYP/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.490	2.776	0.000
C2	1.431	1.249	0.000
C3	-1.560	-2.625	0.000
O4	-1.409	-1.224	0.000
C5	-0.057	-0.808	0.000
C6	0.000	0.709	0.000
H7	-2.627	-2.839	0.000
H8	2.520	3.136	0.000
H9	0.994	3.190	0.881
H10	0.994	3.190	-0.881
H11	1.966	0.865	0.875
H12	1.966	0.865	-0.875
H13	-1.106	-3.079	0.890
H14	-1.106	-3.079	-0.890
H15	-0.539	1.080	-0.876
H16	-0.539	1.080	0.876
H17	0.458	-1.211	-0.885
H18	0.458	-1.211	0.885

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5285	6.2029	4.9408	3.9041	2.5483	6.9630	1.0909	1.0919	1.0919	2.1548	2.1548	6.4663	6.4663	2.7860	2.7860	4.2134	4.2134
C2	1.5285		4.8944	3.7664	2.5391	1.5298	5.7604	2.1785	2.1753	2.1753	1.0944	1.0944	5.0950	5.0950	2.1628	2.1628	2.7903	2.7903
C3	6.2029	4.8944		1.4085	2.3579	3.6810	1.0884	7.0593	6.4114	6.4114	5.0376	5.0376	1.0975	1.0975	3.9417	3.9417	2.6175	2.6175
O4	4.9408	3.7664	1.4085		1.4148	2.3925	2.0225	5.8694	5.1023	5.1023	4.0646	4.0646	2.0790	2.0790	2.6146	2.6146	2.0658	2.0658
C5	3.9041	2.5391	2.3579	1.4148		1.5185	3.2757	4.7113	4.2263	4.2263	2.7671	2.7671	2.6548	2.6548	2.1366	2.1366	1.1003	1.1003
C6	2.5483	1.5298	3.6810	2.3925	1.5185		4.4149	3.4985	2.8135	2.8135	2.1573	2.1573	4.0452	4.0452	1.0935	1.0935	2.1638	2.1638
H7	6.9630	5.7604	1.0884	2.0225	3.2757	4.4149		7.8862	7.0874	7.0874	5.9650	5.9650	1.7788	1.7788	4.5263	4.5263	3.5982	3.5982
H8	1.0909	2.1785	7.0593	5.8694	4.7113	3.4985	7.8862		1.7626	1.7626	2.4955	2.4955	7.2499	7.2499	3.7882	3.7882	4.8926	4.8926
H9	1.0919	2.1753	6.4114	5.1023	4.2263	2.8135	7.0874	1.7626		1.7613	2.5190	3.0703	6.6107	6.8437	3.1444	2.6077	4.7722	4.4336
H10	1.0919	2.1753	6.4114	5.1023	4.2263	2.8135	7.0874	1.7626	1.7613		3.0703	2.5190	6.8437	6.6107	2.6077	3.1444	4.4336	4.7722
H11	2.1548	1.0944	5.0376	4.0646	2.7671	2.1573	5.9650	2.4955	2.5190	3.0703		1.7493	4.9991	5.3014	3.0634	2.5135	3.1120	2.5667
H12	2.1548	1.0944	5.0376	4.0646	2.7671	2.1573	5.9650	2.4955	3.0703	2.5190	1.7493		5.3014	4.9991	2.5135	3.0634	2.5667	3.1120
H13	6.4663	5.0950	1.0975	2.0790	2.6548	4.0452	1.7788	7.2499	6.6107	6.8437	4.9991	5.3014		1.7800	4.5537	4.1972	3.0136	2.4353
H14	6.4663	5.0950	1.0975	2.0790	2.6548	4.0452	1.7788	7.2499	6.8437	6.6107	5.3014	4.9991	1.7800		4.1972	4.5537	2.4353	3.0136
H15	2.7860	2.1628	3.9417	2.6146	2.1366	1.0935	4.5263	3.7882	3.1444	2.6077	3.0634	2.5135	4.5537	4.1972		1.7530	2.4986	3.0571
H16	2.7860	2.1628	3.9417	2.6146	2.1366	1.0935	4.5263	3.7882	2.6077	3.1444	2.5135	3.0634	4.1972	4.5537	1.7530		3.0571	2.4986
H17	4.2134	2.7903	2.6175	2.0658	1.1003	2.1638	3.5982	4.8926	4.7722	4.4336	3.1120	2.5667	3.0136	2.4353	2.4986	3.0571		1.7702
H18	4.2134	2.7903	2.6175	2.0658	1.1003	2.1638	3.5982	4.8926	4.4336	4.7722	2.5667	3.1120	2.4353	3.0136	3.0571	2.4986	1.7702

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	112.865	C1	C2	H11	109.361
C1	C2	H12	109.361	C2	C1	H8	111.450
C2	C1	H9	111.140	C2	C1	H10	111.140
C2	C6	C5	112.802	C2	C6	H15	109.951
C2	C6	H16	109.951	C3	O4	C5	113.264
O4	C3	H7	107.496	O4	C3	H13	111.520
O4	C3	H14	111.520	O4	C5	C6	109.253
O4	C5	H17	109.813	O4	C5	H18	109.813
C5	C6	H15	108.683	C5	C6	H16	108.683
C6	C2	H11	109.463	C6	C2	H12	109.463
C6	C5	H17	110.415	C6	C5	H18	110.415
H7	C3	H13	108.931	H7	C3	H14	108.931
H8	C1	H9	107.704	H8	C1	H10	107.704
H9	C1	H10	107.519	H11	C2	H12	106.103
H13	C3	H14	108.382	H15	C6	H16	106.564
H17	C5	H18	107.110

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.567
2	C	-0.180
3	C	-0.088
4	O	-0.595
5	C	0.015
6	C	-0.258
7	H	0.134
8	H	0.139
9	H	0.149
10	H	0.149
11	H	0.148
12	H	0.148
13	H	0.123
14	H	0.123
15	H	0.144
16	H	0.144
17	H	0.136
18	H	0.136

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.010	-0.620	0.000	1.185
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.337	1.492	0.000
y	1.492	12.074	0.000
z	0.000	0.000	8.966

<r²> (average value of r²) Å²

<r²>	295.057
(<r²>)^1/2	17.177

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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: B3LYP/6-311+G(3df,2p)

States and conformations

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