CCCBDB calculation results Page

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

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-271.325067
Energy at 298.15K	-271.338399
Nuclear repulsion energy	246.760312

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3016	26.15
2	A'	3142	3006	30.93
3	A'	3083	2950	26.53
4	A'	3064	2931	21.97
5	A'	3056	2924	16.34
6	A'	3002	2872	61.12
7	A'	2985	2856	28.50
8	A'	1587	1519	1.16
9	A'	1570	1502	9.62
10	A'	1565	1498	12.98
11	A'	1550	1482	3.02
12	A'	1543	1476	0.13
13	A'	1505	1440	0.79
14	A'	1455	1392	4.88
15	A'	1424	1362	30.29
16	A'	1396	1335	0.41
17	A'	1324	1266	0.75
18	A'	1204	1152	19.27
19	A'	1146	1097	11.06
20	A'	1120	1072	113.77
21	A'	1079	1032	0.86
22	A'	1029	984	0.37
23	A'	950	909	10.66
24	A'	907	868	11.45
25	A'	476	455	2.18
26	A'	375	359	3.19
27	A'	305	292	1.31
28	A'	129	124	1.76
29	A"	3144	3008	67.89
30	A"	3131	2995	1.52
31	A"	3090	2956	3.57
32	A"	3046	2914	61.39
33	A"	3018	2887	58.58
34	A"	1562	1494	10.25
35	A"	1545	1478	8.98
36	A"	1357	1299	0.06
37	A"	1345	1286	0.33
38	A"	1270	1215	0.17
39	A"	1203	1151	4.55
40	A"	1159	1109	0.00
41	A"	990	947	0.19
42	A"	846	809	0.44
43	A"	764	731	6.37
44	A"	256	245	0.59
45	A"	235	225	2.77
46	A"	136	130	2.05
47	A"	106	101	2.50
48	A"	69	66	1.46

Unscaled Zero Point Vibrational Energy (zpe) 36698.0 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 35108.9 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 B1B95/3-21G

A	B	C
0.53391	0.04008	0.03864

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

Geometric Data calculated at B1B95/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.436	2.801	0.000
C2	1.429	1.266	0.000
C3	-1.538	-2.659	0.000
O4	-1.406	-1.220	0.000
C5	-0.015	-0.816	0.000
C6	0.000	0.707	0.000
H7	-2.607	-2.871	0.000
H8	2.457	3.193	0.000
H9	0.919	3.184	0.886
H10	0.919	3.184	-0.886
H11	1.964	0.895	0.883
H12	1.964	0.895	-0.883
H13	-1.080	-3.114	0.890
H14	-1.080	-3.114	-0.890
H15	-0.544	1.056	-0.884
H16	-0.544	1.056	0.884
H17	0.506	-1.204	-0.890
H18	0.506	-1.204	0.890

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5356	6.2175	4.9239	3.8970	2.5394	6.9658	1.0937	1.0946	1.0946	2.1660	2.1660	6.4889	6.4889	2.7827	2.7827	4.2066	4.2066
C2	1.5356		4.9198	3.7703	2.5330	1.5343	5.7797	2.1844	2.1738	2.1738	1.0968	1.0968	5.1249	5.1249	2.1714	2.1714	2.7823	2.7823
C3	6.2175	4.9198		1.4455	2.3911	3.7004	1.0906	7.0855	6.4007	6.4007	5.0669	5.0669	1.0995	1.0995	3.9463	3.9463	2.6620	2.6620
O4	4.9239	3.7703	1.4455		1.4490	2.3851	2.0420	5.8649	5.0587	5.0587	4.0756	4.0756	2.1181	2.1181	2.5894	2.5894	2.1092	2.1092
C5	3.8970	2.5330	2.3911	1.4490		1.5223	3.3086	4.7095	4.2021	4.2021	2.7608	2.7608	2.6846	2.6846	2.1365	2.1365	1.1015	1.1015
C6	2.5394	1.5343	3.7004	2.3851	1.5223		4.4270	3.4955	2.7874	2.7874	2.1614	2.1614	4.0685	4.0685	1.0948	1.0948	2.1672	2.1672
H7	6.9658	5.7797	1.0906	2.0420	3.3086	4.4270		7.9007	7.0635	7.0635	5.9885	5.9885	1.7848	1.7848	4.5238	4.5238	3.6422	3.6422
H8	1.0937	2.1844	7.0855	5.8649	4.7095	3.4955	7.9007		1.7743	1.7743	2.5105	2.5105	7.2852	7.2852	3.7880	3.7880	4.8917	4.8917
H9	1.0946	2.1738	6.4007	5.0587	4.2021	2.7874	7.0635	1.7743		1.7720	2.5160	3.0756	6.6076	6.8423	3.1306	2.5825	4.7517	4.4075
H10	1.0946	2.1738	6.4007	5.0587	4.2021	2.7874	7.0635	1.7743	1.7720		3.0756	2.5160	6.8423	6.6076	2.5825	3.1306	4.4075	4.7517
H11	2.1660	1.0968	5.0669	4.0756	2.7608	2.1614	5.9885	2.5105	2.5160	3.0756		1.7659	5.0333	5.3366	3.0714	2.5125	3.1102	2.5556
H12	2.1660	1.0968	5.0669	4.0756	2.7608	2.1614	5.9885	2.5105	3.0756	2.5160	1.7659		5.3366	5.0333	2.5125	3.0714	2.5556	3.1102
H13	6.4889	5.1249	1.0995	2.1181	2.6846	4.0685	1.7848	7.2852	6.6076	6.8423	5.0333	5.3366		1.7808	4.5631	4.2042	3.0546	2.4824
H14	6.4889	5.1249	1.0995	2.1181	2.6846	4.0685	1.7848	7.2852	6.8423	6.6076	5.3366	5.0333	1.7808		4.2042	4.5631	2.4824	3.0546
H15	2.7827	2.1714	3.9463	2.5894	2.1365	1.0948	4.5238	3.7880	3.1306	2.5825	3.0714	2.5125	4.5631	4.2042		1.7673	2.4918	3.0583
H16	2.7827	2.1714	3.9463	2.5894	2.1365	1.0948	4.5238	3.7880	2.5825	3.1306	2.5125	3.0714	4.2042	4.5631	1.7673		3.0583	2.4918
H17	4.2066	2.7823	2.6620	2.1092	1.1015	2.1672	3.6422	4.8917	4.7517	4.4075	3.1102	2.5556	3.0546	2.4824	2.4918	3.0583		1.7793
H18	4.2066	2.7823	2.6620	2.1092	1.1015	2.1672	3.6422	4.8917	4.4075	4.7517	2.5556	3.1102	2.4824	3.0546	3.0583	2.4918	1.7793

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	111.630	C1	C2	H11	109.608
C1	C2	H12	109.608	C2	C1	H8	111.248
C2	C1	H9	110.355	C2	C1	H10	110.355
C2	C6	C5	111.935	C2	C6	H15	110.241
C2	C6	H16	110.241	C3	O4	C5	111.399
O4	C3	H7	106.412	O4	C3	H13	111.948
O4	C3	H14	111.948	O4	C5	C6	106.750
O4	C5	H17	110.845	O4	C5	H18	110.845
C5	C6	H15	108.332	C5	C6	H16	108.332
C6	C2	H11	109.337	C6	C2	H12	109.337
C6	C5	H17	110.343	C6	C5	H18	110.343
H7	C3	H13	109.160	H7	C3	H14	109.160
H8	C1	H9	108.352	H8	C1	H10	108.352
H9	C1	H10	108.083	H11	C2	H12	107.216
H13	C3	H14	108.153	H15	C6	H16	107.631
H17	C5	H18	107.740

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.596
2	C	-0.436
3	C	-0.352
4	O	-0.494
5	C	-0.131
6	C	-0.428
7	H	0.221
8	H	0.204
9	H	0.206
10	H	0.206
11	H	0.206
12	H	0.206
13	H	0.186
14	H	0.186
15	H	0.222
16	H	0.222
17	H	0.186
18	H	0.186

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

	x	y	z	Total
	1.084	-0.830	0.000	1.365
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.055	1.253	0.000
y	1.253	-34.967	0.000
z	0.000	0.000	-39.365

Traceless
	x	y	z
x	-3.889	1.253	0.000
y	1.253	5.243	0.000
z	0.000	0.000	-1.354

Polar
3z²-r²	-2.709
x²-y²	-6.088
xy	1.253
xz	0.000
yz	0.000

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

	x	y	z
x	8.171	1.329	0.000
y	1.329	9.450	0.000
z	0.000	0.000	7.203

<r²> (average value of r²) Å²

<r²>	295.033
(<r²>)^1/2	17.177

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

using model chemistry: B1B95/3-21G

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: B1B95/3-21G

States and conformations

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