CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-272.995498
Energy at 298.15K	-273.008814
Nuclear repulsion energy	247.993401

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	3000	32.69
2	A'	3102	2994	37.60
3	A'	3032	2926	53.29
4	A'	3028	2922	16.32
5	A'	3012	2907	18.56
6	A'	2964	2860	75.40
7	A'	2935	2832	36.21
8	A'	1534	1480	1.08
9	A'	1512	1459	1.61
10	A'	1505	1452	10.23
11	A'	1496	1443	0.12
12	A'	1488	1436	0.26
13	A'	1481	1429	0.30
14	A'	1429	1379	30.43
15	A'	1411	1362	2.04
16	A'	1388	1339	0.11
17	A'	1298	1252	3.30
18	A'	1229	1186	39.98
19	A'	1167	1126	154.91
20	A'	1130	1091	12.18
21	A'	1072	1034	0.70
22	A'	1033	996	2.28
23	A'	985	950	18.47
24	A'	905	873	5.25
25	A'	488	471	1.06
26	A'	380	367	2.54
27	A'	312	301	0.64
28	A'	136	131	0.75
29	A"	3098	2989	60.27
30	A"	3072	2965	32.82
31	A"	3038	2932	4.90
32	A"	3003	2898	62.93
33	A"	2960	2856	57.91
34	A"	1499	1447	5.03
35	A"	1484	1432	4.70
36	A"	1323	1277	0.02
37	A"	1311	1265	0.03
38	A"	1254	1210	2.57
39	A"	1205	1163	5.90
40	A"	1176	1135	0.16
41	A"	952	919	0.00
42	A"	815	786	0.47
43	A"	744	718	2.59
44	A"	250	241	0.60
45	A"	230	222	2.03
46	A"	137	132	1.24
47	A"	100	97	1.13
48	A"	73	70	0.78

Unscaled Zero Point Vibrational Energy (zpe) 36140.8 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 34875.8 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/6-31G(2df,p)

A	B	C
0.54987	0.04015	0.03877

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.485	2.781	0.000
C2	1.432	1.251	0.000
C3	-1.559	-2.620	0.000
O4	-1.407	-1.223	0.000
C5	-0.055	-0.816	0.000
C6	0.000	0.705	0.000
H7	-2.630	-2.835	0.000
H8	2.518	3.145	0.000
H9	0.986	3.193	0.883
H10	0.986	3.193	-0.883
H11	1.969	0.866	0.877
H12	1.969	0.866	-0.877
H13	-1.104	-3.083	0.891
H14	-1.104	-3.083	-0.891
H15	-0.543	1.074	-0.879
H16	-0.543	1.074	0.879
H17	0.466	-1.220	-0.886
H18	0.466	-1.220	0.886

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5310	6.1993	4.9388	3.9129	2.5523	6.9625	1.0945	1.0956	1.0956	2.1608	2.1608	6.4716	6.4716	2.7931	2.7931	4.2227	4.2227
C2	1.5310		4.8910	3.7647	2.5460	1.5320	5.7613	2.1832	2.1801	2.1801	1.0982	1.0982	5.0993	5.0993	2.1690	2.1690	2.7968	2.7968
C3	6.1993	4.8910		1.4053	2.3481	3.6722	1.0931	7.0600	6.4067	6.4067	5.0365	5.0365	1.1024	1.1024	3.9303	3.9303	2.6163	2.6163
O4	4.9388	3.7647	1.4053		1.4112	2.3865	2.0241	5.8713	5.0995	5.0995	4.0656	4.0656	2.0846	2.0846	2.6062	2.6062	2.0720	2.0720
C5	3.9129	2.5460	2.3481	1.4112		1.5223	3.2722	4.7229	4.2354	4.2354	2.7744	2.7744	2.6519	2.6519	2.1408	2.1408	1.1049	1.1049
C6	2.5523	1.5320	3.6722	2.3865	1.5223		4.4104	3.5055	2.8183	2.8183	2.1617	2.1617	4.0451	4.0451	1.0971	1.0971	2.1702	2.1702
H7	6.9625	5.7613	1.0931	2.0241	3.2722	4.4104		7.8903	7.0850	7.0850	5.9685	5.9685	1.7846	1.7846	4.5176	4.5176	3.6031	3.6031
H8	1.0945	2.1832	7.0600	5.8713	4.7229	3.5055	7.8903		1.7690	1.7690	2.5022	2.5022	7.2589	7.2589	3.7986	3.7986	4.9034	4.9034
H9	1.0956	2.1801	6.4067	5.0995	4.2354	2.8183	7.0850	1.7690		1.7669	2.5264	3.0793	6.6149	6.8488	3.1519	2.6133	4.7833	4.4438
H10	1.0956	2.1801	6.4067	5.0995	4.2354	2.8183	7.0850	1.7690	1.7669		3.0793	2.5264	6.8488	6.6149	2.6133	3.1519	4.4438	4.7833
H11	2.1608	1.0982	5.0365	4.0656	2.7744	2.1617	5.9685	2.5022	2.5264	3.0793		1.7540	5.0040	5.3072	3.0724	2.5213	3.1179	2.5713
H12	2.1608	1.0982	5.0365	4.0656	2.7744	2.1617	5.9685	2.5022	3.0793	2.5264	1.7540		5.3072	5.0040	2.5213	3.0724	2.5713	3.1179
H13	6.4716	5.0993	1.1024	2.0846	2.6519	4.0451	1.7846	7.2589	6.6149	6.8488	5.0040	5.3072		1.7826	4.5527	4.1945	3.0160	2.4364
H14	6.4716	5.0993	1.1024	2.0846	2.6519	4.0451	1.7846	7.2589	6.8488	6.6149	5.3072	5.0040	1.7826		4.1945	4.5527	2.4364	3.0160
H15	2.7931	2.1690	3.9303	2.6062	2.1408	1.0971	4.5176	3.7986	3.1519	2.6133	3.0724	2.5213	4.5527	4.1945		1.7574	2.5066	3.0657
H16	2.7931	2.1690	3.9303	2.6062	2.1408	1.0971	4.5176	3.7986	2.6133	3.1519	2.5213	3.0724	4.1945	4.5527	1.7574		3.0657	2.5066
H17	4.2227	2.7968	2.6163	2.0720	1.1049	2.1702	3.6031	4.9034	4.7833	4.4438	3.1179	2.5713	3.0160	2.4364	2.5066	3.0657		1.7728
H18	4.2227	2.7968	2.6163	2.0720	1.1049	2.1702	3.6031	4.9034	4.4438	4.7833	2.5713	3.1179	2.4364	3.0160	3.0657	2.5066	1.7728

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	112.869	C1	C2	H11	109.433
C1	C2	H12	109.433	C2	C1	H8	111.427
C2	C1	H9	111.118	C2	C1	H10	111.118
C2	C6	C5	112.936	C2	C6	H15	110.072
C2	C6	H16	110.072	C3	O4	C5	112.957
O4	C3	H7	107.568	O4	C3	H13	111.898
O4	C3	H14	111.898	O4	C5	C6	108.828
O4	C5	H17	110.278	O4	C5	H18	110.278
C5	C6	H15	108.546	C5	C6	H16	108.546
C6	C2	H11	109.440	C6	C2	H12	109.440
C6	C5	H17	110.383	C6	C5	H18	110.383
H7	C3	H13	108.749	H7	C3	H14	108.749
H8	C1	H9	107.756	H8	C1	H10	107.756
H9	C1	H10	107.486	H11	C2	H12	105.994
H13	C3	H14	107.899	H15	C6	H16	106.442
H17	C5	H18	106.684

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.378
2	C	-0.165
3	C	-0.226
4	O	-0.230
5	C	-0.048
6	C	-0.176
7	H	0.124
8	H	0.111
9	H	0.115
10	H	0.115
11	H	0.096
12	H	0.096
13	H	0.100
14	H	0.100
15	H	0.103
16	H	0.103
17	H	0.080
18	H	0.080

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

	x	y	z	Total
	0.857	-0.549	0.000	1.018
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.826	0.923	0.000
y	0.923	-36.753	0.000
z	0.000	0.000	-39.206

Traceless
	x	y	z
x	-2.847	0.923	0.000
y	0.923	3.263	0.000
z	0.000	0.000	-0.416

Polar
3z²-r²	-0.833
x²-y²	-4.073
xy	0.923
xz	0.000
yz	0.000

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

	x	y	z
x	9.000	1.424	0.000
y	1.424	10.403	0.000
z	0.000	0.000	7.932

<r²> (average value of r²) Å²

<r²>	294.506
(<r²>)^1/2	17.161

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

using model chemistry: B3LYP/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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