CCCBDB calculation results Page

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

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-271.403456
Energy at 298.15K	-271.416862
HF Energy	-271.403456
Nuclear repulsion energy	246.499411

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 wB97X-D/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3000	25.02
2	A'	3158	2994	29.48
3	A'	3105	2943	23.13
4	A'	3082	2921	12.26
5	A'	3081	2920	25.81
6	A'	3020	2863	60.77
7	A'	3009	2852	24.54
8	A'	1600	1516	1.42
9	A'	1582	1499	11.65
10	A'	1575	1493	13.34
11	A'	1562	1481	3.39
12	A'	1558	1476	0.06
13	A'	1527	1447	0.59
14	A'	1471	1394	6.40
15	A'	1446	1371	29.94
16	A'	1416	1342	0.37
17	A'	1344	1274	1.68
18	A'	1223	1159	20.13
19	A'	1160	1100	12.69
20	A'	1136	1077	112.78
21	A'	1084	1027	0.58
22	A'	1034	980	0.42
23	A'	963	913	11.58
24	A'	912	865	12.00
25	A'	498	472	2.40
26	A'	383	363	3.50
27	A'	321	304	1.15
28	A'	138	131	1.85
29	A"	3164	2999	67.09
30	A"	3152	2987	0.00
31	A"	3115	2952	3.36
32	A"	3064	2904	61.32
33	A"	3043	2884	57.49
34	A"	1571	1489	11.14
35	A"	1556	1475	9.95
36	A"	1371	1300	0.06
37	A"	1361	1290	0.23
38	A"	1286	1218	0.30
39	A"	1219	1156	4.75
40	A"	1178	1117	0.00
41	A"	1006	953	0.19
42	A"	862	817	0.60
43	A"	776	735	6.56
44	A"	252	239	1.57
45	A"	236	223	2.54
46	A"	140	133	2.02
47	A"	101	96	2.42
48	A"	71	68	1.43

Unscaled Zero Point Vibrational Energy (zpe) 37037.6 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 35104.2 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 wB97X-D/3-21G*

A	B	C
0.53479	0.03993	0.03850

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.452	2.800	0.000
C2	1.432	1.264	0.000
C3	-1.564	-2.650	0.000
O4	-1.393	-1.231	0.000
C5	-0.022	-0.814	0.000
C6	0.000	0.710	0.000
H7	-2.638	-2.847	0.000
H8	2.479	3.180	0.000
H9	0.941	3.192	0.887
H10	0.941	3.192	-0.887
H11	1.967	0.890	0.883
H12	1.967	0.890	-0.883
H13	-1.122	-3.131	0.888
H14	-1.122	-3.131	-0.888
H15	-0.543	1.065	-0.883
H16	-0.543	1.065	0.883
H17	0.517	-1.191	-0.887
H18	0.517	-1.191	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		1.5366	6.2292	4.9342	3.9030	2.5447	6.9728	1.0951	1.0959	1.0959	2.1664	2.1664	6.5265	6.5265	2.7880	2.7880	4.1940	4.1940
C2	1.5366		4.9288	3.7688	2.5356	1.5348	5.7847	2.1837	2.1784	2.1784	1.0979	1.0979	5.1599	5.1599	2.1726	2.1726	2.7656	2.7656
C3	6.2292	4.9288		1.4291	2.3980	3.7067	1.0921	7.0948	6.4183	6.4183	5.0775	5.0775	1.1028	1.1028	3.9526	3.9526	2.6924	2.6924
O4	4.9342	3.7688	1.4291		1.4330	2.3897	2.0399	5.8695	5.0795	5.0795	4.0705	4.0705	2.1148	2.1148	2.6028	2.6028	2.1066	2.1066
C5	3.9030	2.5356	2.3980	1.4330		1.5242	3.3134	4.7122	4.2144	4.2144	2.7638	2.7638	2.7146	2.7146	2.1402	2.1402	1.1048	1.1048
C6	2.5447	1.5348	3.7067	2.3897	1.5242		4.4289	3.4991	2.7985	2.7985	2.1634	2.1634	4.0994	4.0994	1.0960	1.0960	2.1609	2.1609
H7	6.9728	5.7847	1.0921	2.0399	3.3134	4.4289		7.9063	7.0759	7.0759	5.9961	5.9961	1.7804	1.7804	4.5245	4.5245	3.6725	3.6725
H8	1.0951	2.1837	7.0948	5.8695	4.7122	3.4991	7.9063		1.7754	1.7754	2.5068	2.5068	7.3202	7.3202	3.7932	3.7932	4.8723	4.8723
H9	1.0959	2.1784	6.4183	5.0795	4.2144	2.7985	7.0759	1.7754		1.7738	2.5203	3.0794	6.6513	6.8841	3.1405	2.5940	4.7474	4.4033
H10	1.0959	2.1784	6.4183	5.0795	4.2144	2.7985	7.0759	1.7754	1.7738		3.0794	2.5203	6.8841	6.6513	2.5940	3.1405	4.4033	4.7474
H11	2.1664	1.0979	5.0775	4.0705	2.7638	2.1634	5.9961	2.5068	2.5203	3.0794		1.7652	5.0706	5.3710	3.0743	2.5164	3.0927	2.5361
H12	2.1664	1.0979	5.0775	4.0705	2.7638	2.1634	5.9961	2.5068	3.0794	2.5203	1.7652		5.3710	5.0706	2.5164	3.0743	2.5361	3.0927
H13	6.5265	5.1599	1.1028	2.1148	2.7146	4.0994	1.7804	7.3202	6.6513	6.8841	5.0706	5.3710		1.7765	4.5913	4.2358	3.0991	2.5400
H14	6.5265	5.1599	1.1028	2.1148	2.7146	4.0994	1.7804	7.3202	6.8841	6.6513	5.3710	5.0706	1.7765		4.2358	4.5913	2.5400	3.0991
H15	2.7880	2.1726	3.9526	2.6028	2.1402	1.0960	4.5245	3.7932	3.1405	2.5940	3.0743	2.5164	4.5913	4.2358		1.7667	2.4925	3.0575
H16	2.7880	2.1726	3.9526	2.6028	2.1402	1.0960	4.5245	3.7932	2.5940	3.1405	2.5164	3.0743	4.2358	4.5913	1.7667		3.0575	2.4925
H17	4.1940	2.7656	2.6924	2.1066	1.1048	2.1609	3.6725	4.8723	4.7474	4.4033	3.0927	2.5361	3.0991	2.5400	2.4925	3.0575		1.7748
H18	4.1940	2.7656	2.6924	2.1066	1.1048	2.1609	3.6725	4.8723	4.4033	4.7474	2.5361	3.0927	2.5400	3.0991	3.0575	2.4925	1.7748

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	111.893	C1	C2	H11	109.510
C1	C2	H12	109.510	C2	C1	H8	111.036
C2	C1	H9	110.571	C2	C1	H10	110.571
C2	C6	C5	111.973	C2	C6	H15	110.230
C2	C6	H16	110.230	C3	O4	C5	113.823
O4	C3	H7	107.262	O4	C3	H13	112.649
O4	C3	H14	112.649	O4	C5	C6	107.780
O4	C5	H17	111.563	O4	C5	H18	111.563
C5	C6	H15	108.431	C5	C6	H16	108.431
C6	C2	H11	109.399	C6	C2	H12	109.399
C6	C5	H17	109.523	C6	C5	H18	109.523
H7	C3	H13	108.420	H7	C3	H14	108.420
H8	C1	H9	108.252	H8	C1	H10	108.252
H9	C1	H10	108.058	H11	C2	H12	107.007
H13	C3	H14	107.303	H15	C6	H16	107.410
H17	C5	H18	106.874

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.604
2	C	-0.433
3	C	-0.353
4	O	-0.509
5	C	-0.120
6	C	-0.428
7	H	0.225
8	H	0.207
9	H	0.207
10	H	0.207
11	H	0.206
12	H	0.206
13	H	0.188
14	H	0.188
15	H	0.222
16	H	0.222
17	H	0.185
18	H	0.185

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

	x	y	z	Total
	1.112	-0.870	0.000	1.412
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.091	1.262	0.000
y	1.262	-34.843	0.000
z	0.000	0.000	-39.282

Traceless
	x	y	z
x	-4.029	1.262	0.000
y	1.262	5.344	0.000
z	0.000	0.000	-1.315

Polar
3z²-r²	-2.630
x²-y²	-6.249
xy	1.262
xz	0.000
yz	0.000

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

	x	y	z
x	8.082	1.235	0.000
y	1.235	9.217	0.000
z	0.000	0.000	7.222

<r²> (average value of r²) Å²

<r²>	295.902
(<r²>)^1/2	17.202

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

using model chemistry: wB97X-D/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: wB97X-D/3-21G*

States and conformations

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