CCCBDB calculation results Page

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

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-273.087820
Energy at 298.15K	-273.101126
HF Energy	-273.087820
Nuclear repulsion energy	248.198093

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	2993	30.72
2	A'	3090	2974	39.94
3	A'	3027	2914	60.39
4	A'	3023	2910	15.38
5	A'	3008	2896	18.72
6	A'	2968	2857	81.68
7	A'	2943	2832	38.27
8	A'	1529	1472	3.11
9	A'	1513	1456	2.52
10	A'	1504	1448	11.21
11	A'	1498	1442	0.26
12	A'	1492	1436	0.36
13	A'	1478	1423	0.04
14	A'	1427	1374	19.58
15	A'	1415	1362	5.26
16	A'	1390	1338	0.13
17	A'	1304	1256	2.08
18	A'	1224	1178	28.96
19	A'	1153	1110	139.86
20	A'	1128	1086	43.08
21	A'	1069	1029	0.95
22	A'	1029	990	1.89
23	A'	975	939	20.95
24	A'	903	869	7.29
25	A'	488	470	1.01
26	A'	380	366	2.87
27	A'	312	300	0.74
28	A'	138	133	0.82
29	A"	3086	2970	67.49
30	A"	3063	2949	29.12
31	A"	3029	2916	4.22
32	A"	3006	2894	61.07
33	A"	2965	2854	55.09
34	A"	1500	1444	7.02
35	A"	1486	1431	6.63
36	A"	1327	1278	0.07
37	A"	1315	1266	0.02
38	A"	1255	1208	2.33
39	A"	1199	1154	5.74
40	A"	1172	1128	0.37
41	A"	958	923	0.01
42	A"	819	788	0.48
43	A"	747	719	2.63
44	A"	246	237	0.49
45	A"	224	216	2.46
46	A"	136	131	1.35
47	A"	99	95	1.27
48	A"	73	70	0.89

Unscaled Zero Point Vibrational Energy (zpe) 36110.2 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 34759.7 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/Def2TZVPP

A	B	C
0.55323	0.04015	0.03878

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.474	2.787	0.000
C2	1.427	1.259	0.000
C3	-1.556	-2.630	0.000
O4	-1.397	-1.234	0.000
C5	-0.051	-0.812	0.000
C6	0.000	0.708	0.000
H7	-2.624	-2.843	0.000
H8	2.502	3.153	0.000
H9	0.975	3.195	0.881
H10	0.975	3.195	-0.881
H11	1.963	0.880	0.875
H12	1.963	0.880	-0.875
H13	-1.106	-3.092	0.889
H14	-1.106	-3.092	-0.889
H15	-0.541	1.073	-0.877
H16	-0.541	1.073	0.877
H17	0.471	-1.208	-0.884
H18	0.471	-1.208	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		1.5290	6.2068	4.9405	3.9083	2.5488	6.9629	1.0909	1.0916	1.0916	2.1545	2.1545	6.4816	6.4816	2.7866	2.7866	4.2124	4.2124
C2	1.5290		4.9009	3.7664	2.5435	1.5296	5.7642	2.1782	2.1749	2.1749	1.0939	1.0939	5.1123	5.1123	2.1621	2.1621	2.7888	2.7888
C3	6.2068	4.9009		1.4053	2.3605	3.6826	1.0889	7.0647	6.4121	6.4121	5.0467	5.0467	1.0981	1.0981	3.9387	3.9387	2.6295	2.6295
O4	4.9405	3.7664	1.4053		1.4107	2.3918	2.0231	5.8690	5.1007	5.1007	4.0649	4.0649	2.0804	2.0804	2.6123	2.6123	2.0669	2.0669
C5	3.9083	2.5435	2.3605	1.4107		1.5202	3.2779	4.7154	4.2288	4.2288	2.7718	2.7718	2.6655	2.6655	2.1357	2.1357	1.1005	1.1005
C6	2.5488	1.5296	3.6826	2.3918	1.5202		4.4144	3.4984	2.8132	2.8132	2.1564	2.1564	4.0562	4.0562	1.0929	1.0929	2.1616	2.1616
H7	6.9629	5.7642	1.0889	2.0231	3.2779	4.4144		7.8878	7.0837	7.0837	5.9718	5.9718	1.7765	1.7765	4.5210	4.5210	3.6102	3.6102
H8	1.0909	2.1782	7.0647	5.8690	4.7154	3.4984	7.8878		1.7630	1.7630	2.4947	2.4947	7.2671	7.2671	3.7883	3.7883	4.8910	4.8910
H9	1.0916	2.1749	6.4121	5.1007	4.2288	2.8132	7.0837	1.7630		1.7618	2.5174	3.0692	6.6228	6.8552	3.1447	2.6077	4.7701	4.4315
H10	1.0916	2.1749	6.4121	5.1007	4.2288	2.8132	7.0837	1.7630	1.7618		3.0692	2.5174	6.8552	6.6228	2.6077	3.1447	4.4315	4.7701
H11	2.1545	1.0939	5.0467	4.0649	2.7718	2.1564	5.9718	2.4947	2.5174	3.0692		1.7497	5.0198	5.3207	3.0620	2.5116	3.1110	2.5660
H12	2.1545	1.0939	5.0467	4.0649	2.7718	2.1564	5.9718	2.4947	3.0692	2.5174	1.7497		5.3207	5.0198	2.5116	3.0620	2.5660	3.1110
H13	6.4816	5.1123	1.0981	2.0804	2.6655	4.0562	1.7765	7.2671	6.6228	6.8552	5.0198	5.3207		1.7779	4.5593	4.2036	3.0304	2.4575
H14	6.4816	5.1123	1.0981	2.0804	2.6655	4.0562	1.7765	7.2671	6.8552	6.6228	5.3207	5.0198	1.7779		4.2036	4.5593	2.4575	3.0304
H15	2.7866	2.1621	3.9387	2.6123	2.1357	1.0929	4.5210	3.7883	3.1447	2.6077	3.0620	2.5116	4.5593	4.2036		1.7534	2.4953	3.0540
H16	2.7866	2.1621	3.9387	2.6123	2.1357	1.0929	4.5210	3.7883	2.6077	3.1447	2.5116	3.0620	4.2036	4.5593	1.7534		3.0540	2.4953
H17	4.2124	2.7888	2.6295	2.0669	1.1005	2.1616	3.6102	4.8910	4.7701	4.4315	3.1110	2.5660	3.0304	2.4575	2.4953	3.0540		1.7683
H18	4.2124	2.7888	2.6295	2.0669	1.1005	2.1616	3.6102	4.8910	4.4315	4.7701	2.5660	3.1110	2.4575	3.0304	3.0540	2.4953	1.7683

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	112.879	C1	C2	H11	109.328
C1	C2	H12	109.328	C2	C1	H8	111.389
C2	C1	H9	111.078	C2	C1	H10	111.078
C2	C6	C5	113.020	C2	C6	H15	109.942
C2	C6	H16	109.942	C3	O4	C5	113.913
O4	C3	H7	107.738	O4	C3	H13	111.822
O4	C3	H14	111.822	O4	C5	C6	109.325
O4	C5	H17	110.174	O4	C5	H18	110.174
C5	C6	H15	108.526	C5	C6	H16	108.526
C6	C2	H11	109.437	C6	C2	H12	109.437
C6	C5	H17	110.110	C6	C5	H18	110.110
H7	C3	H13	108.641	H7	C3	H14	108.641
H8	C1	H9	107.763	H8	C1	H10	107.763
H9	C1	H10	107.596	H11	C2	H12	106.213
H13	C3	H14	108.090	H15	C6	H16	106.669
H17	C5	H18	106.924

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.263
2	C	-0.087
3	C	-0.130
4	O	-0.320
5	C	0.036
6	C	-0.068
7	H	0.115
8	H	0.082
9	H	0.075
10	H	0.075
11	H	0.053
12	H	0.053
13	H	0.080
14	H	0.080
15	H	0.056
16	H	0.056
17	H	0.052
18	H	0.052

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

	x	y	z	Total
	0.951	-0.612	0.000	1.131
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.962	1.065	0.000
y	1.065	-37.523	0.000
z	0.000	0.000	-40.022

Traceless
	x	y	z
x	-3.189	1.065	0.000
y	1.065	3.468	0.000
z	0.000	0.000	-0.280

Polar
3z²-r²	-0.559
x²-y²	-4.438
xy	1.065
xz	0.000
yz	0.000

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

	x	y	z
x	10.127	1.466	0.000
y	1.466	11.763	0.000
z	0.000	0.000	8.914

<r²> (average value of r²) Å²

<r²>	294.920
(<r²>)^1/2	17.173

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

using model chemistry: B3LYP/Def2TZVPP

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/Def2TZVPP

States and conformations

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