CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-272.958810
Energy at 298.15K	-272.972244
HF Energy	-272.958810
Nuclear repulsion energy	248.862701

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3003	33.82
2	A'	3125	2989	40.87
3	A'	3054	2921	47.89
4	A'	3046	2914	24.06
5	A'	3038	2906	26.01
6	A'	2982	2852	83.80
7	A'	2959	2830	40.63
8	A'	1542	1475	2.70
9	A'	1517	1451	4.46
10	A'	1514	1448	14.49
11	A'	1505	1440	0.86
12	A'	1500	1435	0.00
13	A'	1496	1431	0.11
14	A'	1447	1384	27.51
15	A'	1421	1359	2.99
16	A'	1395	1335	1.39
17	A'	1302	1245	4.72
18	A'	1247	1192	55.12
19	A'	1198	1146	142.85
20	A'	1144	1094	10.13
21	A'	1090	1043	0.95
22	A'	1054	1008	3.17
23	A'	1008	964	22.93
24	A'	916	876	6.19
25	A'	502	480	1.07
26	A'	389	372	3.10
27	A'	322	308	0.70
28	A'	141	135	0.91
29	A"	3121	2985	72.53
30	A"	3101	2966	29.89
31	A"	3069	2935	4.85
32	A"	3029	2898	68.32
33	A"	2989	2859	68.69
34	A"	1503	1438	8.83
35	A"	1489	1424	8.56
36	A"	1331	1273	0.00
37	A"	1323	1266	0.19
38	A"	1262	1207	3.21
39	A"	1210	1157	6.30
40	A"	1185	1133	0.01
41	A"	964	922	0.01
42	A"	831	795	0.69
43	A"	756	723	2.84
44	A"	252	241	1.24
45	A"	235	225	2.52
46	A"	139	133	1.21
47	A"	100	96	1.53
48	A"	77	74	0.75

Unscaled Zero Point Vibrational Energy (zpe) 36478.7 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 34891.9 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 wB97X-D/6-311G**

A	B	C
0.55160	0.04051	0.03912

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.485	2.765	0.000
C2	1.430	1.239	0.000
C3	-1.557	-2.604	0.000
O4	-1.404	-1.214	0.000
C5	-0.058	-0.812	0.000
C6	0.000	0.704	0.000
H7	-2.626	-2.816	0.000
H8	2.516	3.126	0.000
H9	0.986	3.174	0.883
H10	0.986	3.174	-0.883
H11	1.963	0.855	0.878
H12	1.963	0.855	-0.878
H13	-1.105	-3.065	0.892
H14	-1.105	-3.065	-0.892
H15	-0.538	1.072	-0.880
H16	-0.538	1.072	0.880
H17	0.462	-1.210	-0.888
H18	0.462	-1.210	0.888

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5270	6.1708	4.9162	3.8949	2.5398	6.9319	1.0929	1.0939	1.0939	2.1557	2.1557	6.4411	6.4411	2.7804	2.7804	4.1991	4.1991
C2	1.5270		4.8674	3.7476	2.5335	1.5270	5.7359	2.1774	2.1731	2.1731	1.0961	1.0961	5.0738	5.0738	2.1625	2.1625	2.7788	2.7788
C3	6.1708	4.8674		1.3994	2.3367	3.6565	1.0904	7.0304	6.3743	6.3743	5.0121	5.0121	1.1006	1.1006	3.9154	3.9154	2.6088	2.6088
O4	4.9162	3.7476	1.3994		1.4042	2.3764	2.0160	5.8478	5.0732	5.0732	4.0472	4.0472	2.0767	2.0767	2.5977	2.5977	2.0656	2.0656
C5	3.8949	2.5335	2.3367	1.4042		1.5168	3.2581	4.7044	4.2134	4.2134	2.7623	2.7623	2.6398	2.6398	2.1338	2.1338	1.1030	1.1030
C6	2.5398	1.5270	3.6565	2.3764	1.5168		4.3923	3.4924	2.8020	2.8020	2.1553	2.1553	4.0277	4.0277	1.0950	1.0950	2.1597	2.1597
H7	6.9319	5.7359	1.0904	2.0160	3.2581	4.3923		7.8587	7.0506	7.0506	5.9419	5.9419	1.7809	1.7809	4.5008	4.5008	3.5922	3.5922
H8	1.0929	2.1774	7.0304	5.8478	4.7044	3.4924	7.8587		1.7678	1.7678	2.4971	2.4971	7.2274	7.2274	3.7843	3.7843	4.8794	4.8794
H9	1.0939	2.1731	6.3743	5.0732	4.2134	2.8020	7.0506	1.7678		1.7666	2.5164	3.0715	6.5798	6.8150	3.1379	2.5958	4.7568	4.4149
H10	1.0939	2.1731	6.3743	5.0732	4.2134	2.8020	7.0506	1.7678	1.7666		3.0715	2.5164	6.8150	6.5798	2.5958	3.1379	4.4149	4.7568
H11	2.1557	1.0961	5.0121	4.0472	2.7623	2.1553	5.9419	2.4971	2.5164	3.0715		1.7556	4.9773	5.2824	3.0644	2.5103	3.1035	2.5526
H12	2.1557	1.0961	5.0121	4.0472	2.7623	2.1553	5.9419	2.4971	3.0715	2.5164	1.7556		5.2824	4.9773	2.5103	3.0644	2.5526	3.1035
H13	6.4411	5.0738	1.1006	2.0767	2.6398	4.0277	1.7809	7.2274	6.5798	6.8150	4.9773	5.2824		1.7832	4.5362	4.1761	3.0101	2.4280
H14	6.4411	5.0738	1.1006	2.0767	2.6398	4.0277	1.7809	7.2274	6.8150	6.5798	5.2824	4.9773	1.7832		4.1761	4.5362	2.4280	3.0101
H15	2.7804	2.1625	3.9154	2.5977	2.1338	1.0950	4.5008	3.7843	3.1379	2.5958	3.0644	2.5103	4.5362	4.1761		1.7593	2.4916	3.0547
H16	2.7804	2.1625	3.9154	2.5977	2.1338	1.0950	4.5008	3.7843	2.5958	3.1379	2.5103	3.0644	4.1761	4.5362	1.7593		3.0547	2.4916
H17	4.1991	2.7788	2.6088	2.0656	1.1030	2.1597	3.5922	4.8794	4.7568	4.4149	3.1035	2.5526	3.0101	2.4280	2.4916	3.0547		1.7751
H18	4.1991	2.7788	2.6088	2.0656	1.1030	2.1597	3.5922	4.8794	4.4149	4.7568	2.5526	3.1035	2.4280	3.0101	3.0547	2.4916	1.7751

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	112.533	C1	C2	H11	109.437
C1	C2	H12	109.437	C2	C1	H8	111.345
C2	C1	H9	110.942	C2	C1	H10	110.942
C2	C6	C5	112.683	C2	C6	H15	110.039
C2	C6	H16	110.039	C3	O4	C5	112.912
O4	C3	H7	107.489	O4	C3	H13	111.784
O4	C3	H14	111.784	O4	C5	C6	108.830
O4	C5	H17	110.373	O4	C5	H18	110.373
C5	C6	H15	108.493	C5	C6	H16	108.493
C6	C2	H11	109.410	C6	C2	H12	109.410
C6	C5	H17	110.050	C6	C5	H18	110.050
H7	C3	H13	108.746	H7	C3	H14	108.746
H8	C1	H9	107.878	H8	C1	H10	107.878
H9	C1	H10	107.702	H11	C2	H12	106.428
H13	C3	H14	108.212	H15	C6	H16	106.908
H17	C5	H18	107.157

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.315
2	C	-0.265
3	C	-0.129
4	O	-0.356
5	C	0.006
6	C	-0.255
7	H	0.123
8	H	0.118
9	H	0.114
10	H	0.114
11	H	0.116
12	H	0.116
13	H	0.092
14	H	0.092
15	H	0.125
16	H	0.125
17	H	0.090
18	H	0.090

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

	x	y	z	Total
	0.944	-0.709	0.000	1.180
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.367	1.224	0.000
y	1.224	-36.546	0.000
z	0.000	0.000	-39.574

Traceless
	x	y	z
x	-3.307	1.224	0.000
y	1.224	3.925	0.000
z	0.000	0.000	-0.618

Polar
3z²-r²	-1.235
x²-y²	-4.821
xy	1.224
xz	0.000
yz	0.000

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

	x	y	z
x	9.273	1.255	0.000
y	1.255	10.614	0.000
z	0.000	0.000	8.256

<r²> (average value of r²) Å²

<r²>	292.319
(<r²>)^1/2	17.097

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

using model chemistry: wB97X-D/6-311G**

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/6-311G**

States and conformations

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