CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-272.998446
Energy at 298.15K	-273.011732
Nuclear repulsion energy	247.341388

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	3017	31.38
2	A'	3103	2992	43.14
3	A'	3037	2928	56.70
4	A'	3031	2922	21.55
5	A'	3017	2909	29.99
6	A'	2979	2872	91.97
7	A'	2954	2848	41.93
8	A'	1530	1475	2.34
9	A'	1514	1460	3.06
10	A'	1506	1452	12.99
11	A'	1500	1447	0.48
12	A'	1496	1442	0.33
13	A'	1478	1425	0.05
14	A'	1429	1378	25.05
15	A'	1417	1366	4.65
16	A'	1388	1338	0.50
17	A'	1298	1251	2.20
18	A'	1222	1178	34.58
19	A'	1157	1115	147.06
20	A'	1127	1087	28.13
21	A'	1070	1031	0.92
22	A'	1030	993	1.80
23	A'	974	940	23.18
24	A'	902	870	7.77
25	A'	487	470	1.02
26	A'	380	366	3.22
27	A'	312	301	0.85
28	A'	138	133	0.99
29	A"	3100	2989	72.83
30	A"	3080	2969	30.71
31	A"	3044	2935	7.58
32	A"	3024	2916	64.29
33	A"	2983	2876	60.07
34	A"	1504	1450	8.56
35	A"	1489	1436	7.33
36	A"	1323	1276	0.06
37	A"	1312	1265	0.00
38	A"	1252	1208	2.78
39	A"	1196	1154	6.65
40	A"	1169	1127	0.33
41	A"	955	920	0.01
42	A"	817	788	0.62
43	A"	746	719	2.22
44	A"	247	238	0.60
45	A"	224	216	3.34
46	A"	137	132	1.62
47	A"	95	92	1.60
48	A"	73	71	1.26

Unscaled Zero Point Vibrational Energy (zpe) 36186.8 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 34891.3 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/6-31+G**

A	B	C
0.54859	0.03989	0.03853

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.485	2.790	0.000
C2	1.433	1.257	0.000
C3	-1.559	-2.637	0.000
O4	-1.410	-1.230	0.000
C5	-0.052	-0.813	0.000
C6	0.000	0.709	0.000
H7	-2.631	-2.847	0.000
H8	2.518	3.154	0.000
H9	0.985	3.202	0.884
H10	0.985	3.202	-0.884
H11	1.972	0.876	0.878
H12	1.972	0.876	-0.878
H13	-1.104	-3.091	0.894
H14	-1.104	-3.091	-0.894
H15	-0.542	1.077	-0.880
H16	-0.542	1.077	0.880
H17	0.464	-1.216	-0.889
H18	0.464	-1.216	0.889

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5330	6.2217	4.9534	3.9168	2.5564	6.9798	1.0953	1.0963	1.0963	2.1616	2.1616	6.4873	6.4873	2.7956	2.7956	4.2287	4.2287
C2	1.5330		4.9110	3.7776	2.5481	1.5347	5.7765	2.1849	2.1825	2.1825	1.0989	1.0989	5.1135	5.1135	2.1702	2.1702	2.8019	2.8019
C3	6.2217	4.9110		1.4147	2.3658	3.6908	1.0924	7.0819	6.4298	6.4298	5.0569	5.0569	1.1015	1.1015	3.9500	3.9500	2.6267	2.6267
O4	4.9534	3.7776	1.4147		1.4208	2.3970	2.0268	5.8861	5.1144	5.1144	4.0791	4.0791	2.0875	2.0875	2.6174	2.6174	2.0741	2.0741
C5	3.9168	2.5481	2.3658	1.4208		1.5228	3.2850	4.7268	4.2400	4.2400	2.7780	2.7780	2.6638	2.6638	2.1424	2.1424	1.1040	1.1040
C6	2.5564	1.5347	3.6908	2.3970	1.5228		4.4236	3.5099	2.8228	2.8228	2.1649	2.1649	4.0568	4.0568	1.0976	1.0976	2.1707	2.1707
H7	6.9798	5.7765	1.0924	2.0268	3.2850	4.4236		7.9075	7.1030	7.1030	5.9846	5.9846	1.7862	1.7862	4.5324	4.5324	3.6095	3.6095
H8	1.0953	2.1849	7.0819	5.8861	4.7268	3.5099	7.9075		1.7701	1.7701	2.5025	2.5025	7.2747	7.2747	3.8015	3.8015	4.9104	4.9104
H9	1.0963	2.1825	6.4298	5.1144	4.2400	2.8228	7.1030	1.7701		1.7689	2.5268	3.0810	6.6307	6.8651	3.1559	2.6164	4.7894	4.4489
H10	1.0963	2.1825	6.4298	5.1144	4.2400	2.8228	7.1030	1.7701	1.7689		3.0810	2.5268	6.8651	6.6307	2.6164	3.1559	4.4489	4.7894
H11	2.1616	1.0989	5.0569	4.0791	2.7780	2.1649	5.9846	2.5025	2.5268	3.0810		1.7570	5.0194	5.3232	3.0746	2.5219	3.1264	2.5788
H12	2.1616	1.0989	5.0569	4.0791	2.7780	2.1649	5.9846	2.5025	3.0810	2.5268	1.7570		5.3232	5.0194	2.5219	3.0746	2.5788	3.1264
H13	6.4873	5.1135	1.1015	2.0875	2.6638	4.0568	1.7862	7.2747	6.6307	6.8651	5.0194	5.3232		1.7883	4.5652	4.2063	3.0253	2.4439
H14	6.4873	5.1135	1.1015	2.0875	2.6638	4.0568	1.7862	7.2747	6.8651	6.6307	5.3232	5.0194	1.7883		4.2063	4.5652	2.4439	3.0253
H15	2.7956	2.1702	3.9500	2.6174	2.1424	1.0976	4.5324	3.8015	3.1559	2.6164	3.0746	2.5219	4.5652	4.2063		1.7604	2.5048	3.0667
H16	2.7956	2.1702	3.9500	2.6174	2.1424	1.0976	4.5324	3.8015	2.6164	3.1559	2.5219	3.0746	4.2063	4.5652	1.7604		3.0667	2.5048
H17	4.2287	2.8019	2.6267	2.0741	1.1040	2.1707	3.6095	4.9104	4.7894	4.4489	3.1264	2.5788	3.0253	2.4439	2.5048	3.0667		1.7783
H18	4.2287	2.8019	2.6267	2.0741	1.1040	2.1707	3.6095	4.9104	4.4489	4.7894	2.5788	3.1264	2.4439	3.0253	3.0667	2.5048	1.7783

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	112.881	C1	C2	H11	109.322
C1	C2	H12	109.322	C2	C1	H8	111.374
C2	C1	H9	111.124	C2	C1	H10	111.124
C2	C6	C5	112.893	C2	C6	H15	109.951
C2	C6	H16	109.951	C3	O4	C5	113.103
O4	C3	H7	107.185	O4	C3	H13	111.521
O4	C3	H14	111.521	O4	C5	C6	108.991
O4	C5	H17	109.831	O4	C5	H18	109.831
C5	C6	H15	108.603	C5	C6	H16	108.603
C6	C2	H11	109.467	C6	C2	H12	109.467
C6	C5	H17	110.440	C6	C5	H18	110.440
H7	C3	H13	109.010	H7	C3	H14	109.010
H8	C1	H9	107.740	H8	C1	H10	107.740
H9	C1	H10	107.562	H11	C2	H12	106.159
H13	C3	H14	108.535	H15	C6	H16	106.630
H17	C5	H18	107.294

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.641	-0.176
2	C	-0.112	0.222
3	C	-0.113	0.040
4	O	-0.335	-0.389
5	C	-0.114	0.106
6	C	-0.309	-0.028
7	H	0.143	0.068
8	H	0.144	0.038
9	H	0.147	0.033
10	H	0.147	0.033
11	H	0.136	-0.057
12	H	0.136	-0.057
13	H	0.123	0.036
14	H	0.123	0.036
15	H	0.149	0.019
16	H	0.149	0.019
17	H	0.114	0.029
18	H	0.114	0.029

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

	x	y	z	Total
	1.094	-0.716	0.000	1.308
CHELPG
AIM
ESP	1.074	-0.770	0.000	1.322

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.449	1.209	0.000
y	1.209	-37.044	0.000
z	0.000	0.000	-40.220

Traceless
	x	y	z
x	-3.817	1.209	0.000
y	1.209	4.291	0.000
z	0.000	0.000	-0.474

Polar
3z²-r²	-0.947
x²-y²	-5.405
xy	1.209
xz	0.000
yz	0.000

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

	x	y	z
x	9.780	1.238	0.000
y	1.238	11.170	0.000
z	0.000	0.000	8.543

<r²> (average value of r²) Å²

<r²>	296.706
(<r²>)^1/2	17.225

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

using model chemistry: B3LYP/6-31+G**

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/6-31+G**

States and conformations

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