CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-31+G**

	hartrees
Energy at 0K	-272.909787
Energy at 298.15K	-272.923210
HF Energy	-272.909787
Nuclear repulsion energy	248.450737

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3010	31.19
2	A'	3142	2992	40.01
3	A'	3066	2920	46.02
4	A'	3059	2913	27.29
5	A'	3049	2904	31.27
6	A'	2998	2855	89.09
7	A'	2973	2831	45.97
8	A'	1543	1470	2.32
9	A'	1522	1450	4.00
10	A'	1518	1446	15.45
11	A'	1510	1438	1.01
12	A'	1507	1435	0.03
13	A'	1500	1428	0.21
14	A'	1448	1379	28.23
15	A'	1429	1361	3.45
16	A'	1398	1331	1.60
17	A'	1303	1240	4.84
18	A'	1249	1189	66.41
19	A'	1202	1145	131.23
20	A'	1144	1090	8.70
21	A'	1090	1038	1.17
22	A'	1056	1005	3.34
23	A'	1007	959	23.64
24	A'	917	873	6.40
25	A'	502	478	1.05
26	A'	389	371	3.35
27	A'	323	307	0.78
28	A'	143	137	0.98
29	A"	3139	2989	64.44
30	A"	3118	2969	33.07
31	A"	3085	2938	6.54
32	A"	3052	2906	60.14
33	A"	3008	2864	66.43
34	A"	1510	1438	9.72
35	A"	1498	1427	9.09
36	A"	1331	1268	0.01
37	A"	1324	1261	0.08
38	A"	1263	1203	3.30
39	A"	1209	1152	6.47
40	A"	1186	1129	0.02
41	A"	964	918	0.00
42	A"	830	790	0.71
43	A"	754	718	2.23
44	A"	253	241	1.04
45	A"	236	224	3.50
46	A"	141	135	1.40
47	A"	100	95	1.74
48	A"	78	75	0.95

Unscaled Zero Point Vibrational Energy (zpe) 36612.6 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 34866.2 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/6-31+G**

A	B	C
0.55059	0.04036	0.03897

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

Geometric Data calculated at wB97X-D/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.492	2.767	0.000
C2	1.434	1.240	0.000
C3	-1.563	-2.610	0.000
O4	-1.406	-1.217	0.000
C5	-0.060	-0.810	0.000
C6	0.000	0.708	0.000
H7	-2.635	-2.819	0.000
H8	2.526	3.126	0.000
H9	0.994	3.179	0.884
H10	0.994	3.179	-0.884
H11	1.966	0.855	0.879
H12	1.966	0.855	-0.879
H13	-1.111	-3.070	0.893
H14	-1.111	-3.070	-0.893
H15	-0.537	1.080	-0.881
H16	-0.537	1.080	0.881
H17	0.459	-1.210	-0.889
H18	0.459	-1.210	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		1.5288	6.1853	4.9275	3.8995	2.5429	6.9460	1.0943	1.0953	1.0953	2.1579	2.1579	6.4540	6.4540	2.7827	2.7827	4.2047	4.2047
C2	1.5288		4.8792	3.7555	2.5360	1.5291	5.7474	2.1796	2.1761	2.1761	1.0976	1.0976	5.0844	5.0844	2.1649	2.1649	2.7825	2.7825
C3	6.1853	4.8792		1.4019	2.3459	3.6686	1.0919	7.0448	6.3903	6.3903	5.0238	5.0238	1.1015	1.1015	3.9300	3.9300	2.6154	2.6154
O4	4.9275	3.7555	1.4019		1.4070	2.3846	2.0190	5.8590	5.0862	5.0862	4.0547	4.0547	2.0779	2.0779	2.6091	2.6091	2.0662	2.0662
C5	3.8995	2.5360	2.3459	1.4070		1.5196	3.2666	4.7092	4.2192	4.2192	2.7655	2.7655	2.6482	2.6482	2.1389	2.1389	1.1041	1.1041
C6	2.5429	1.5291	3.6686	2.3846	1.5196		4.4033	3.4965	2.8058	2.8058	2.1589	2.1589	4.0387	4.0387	1.0966	1.0966	2.1638	2.1638
H7	6.9460	5.7474	1.0919	2.0190	3.2666	4.4033		7.8730	7.0660	7.0660	5.9535	5.9535	1.7838	1.7838	4.5143	4.5143	3.5989	3.5989
H8	1.0943	2.1796	7.0448	5.8590	4.7092	3.4965	7.8730		1.7700	1.7700	2.4990	2.4990	7.2403	7.2403	3.7878	3.7878	4.8852	4.8852
H9	1.0953	2.1761	6.3903	5.0862	4.2192	2.8058	7.0660	1.7700		1.7690	2.5193	3.0753	6.5941	6.8295	3.1412	2.5982	4.7638	4.4215
H10	1.0953	2.1761	6.3903	5.0862	4.2192	2.8058	7.0660	1.7700	1.7690		3.0753	2.5193	6.8295	6.5941	2.5982	3.1412	4.4215	4.7638
H11	2.1579	1.0976	5.0238	4.0547	2.7655	2.1589	5.9535	2.4990	2.5193	3.0753		1.7584	4.9877	5.2932	3.0686	2.5137	3.1082	2.5565
H12	2.1579	1.0976	5.0238	4.0547	2.7655	2.1589	5.9535	2.4990	3.0753	2.5193	1.7584		5.2932	4.9877	2.5137	3.0686	2.5565	3.1082
H13	6.4540	5.0844	1.1015	2.0779	2.6482	4.0387	1.7838	7.2403	6.5941	6.8295	4.9877	5.2932		1.7861	4.5495	4.1894	3.0167	2.4343
H14	6.4540	5.0844	1.1015	2.0779	2.6482	4.0387	1.7838	7.2403	6.8295	6.5941	5.2932	4.9877	1.7861		4.1894	4.5495	2.4343	3.0167
H15	2.7827	2.1649	3.9300	2.6091	2.1389	1.0966	4.5143	3.7878	3.1412	2.5982	3.0686	2.5137	4.5495	4.1894		1.7618	2.4973	3.0607
H16	2.7827	2.1649	3.9300	2.6091	2.1389	1.0966	4.5143	3.7878	2.5982	3.1412	2.5137	3.0686	4.1894	4.5495	1.7618		3.0607	2.4973
H17	4.2047	2.7825	2.6154	2.0662	1.1041	2.1638	3.5989	4.8852	4.7638	4.4215	3.1082	2.5565	3.0167	2.4343	2.4973	3.0607		1.7774
H18	4.2047	2.7825	2.6154	2.0662	1.1041	2.1638	3.5989	4.8852	4.4215	4.7638	2.5565	3.1082	2.4343	3.0167	3.0607	2.4973	1.7774

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	112.517	C1	C2	H11	109.396
C1	C2	H12	109.396	C2	C1	H8	111.306
C2	C1	H9	110.969	C2	C1	H10	110.969
C2	C6	C5	112.579	C2	C6	H15	109.988
C2	C6	H16	109.988	C3	O4	C5	113.268
O4	C3	H7	107.467	O4	C3	H13	111.644
O4	C3	H14	111.644	O4	C5	C6	109.080
O4	C5	H17	110.158	O4	C5	H18	110.158
C5	C6	H15	108.604	C5	C6	H16	108.604
C6	C2	H11	109.450	C6	C2	H12	109.450
C6	C5	H17	110.113	C6	C5	H18	110.113
H7	C3	H13	108.836	H7	C3	H14	108.836
H8	C1	H9	107.866	H8	C1	H10	107.866
H9	C1	H10	107.708	H11	C2	H12	106.449
H13	C3	H14	108.344	H15	C6	H16	106.901
H17	C5	H18	107.205

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.617
2	C	-0.175
3	C	-0.131
4	O	-0.338
5	C	-0.104
6	C	-0.376
7	H	0.155
8	H	0.156
9	H	0.156
10	H	0.156
11	H	0.147
12	H	0.147
13	H	0.130
14	H	0.130
15	H	0.161
16	H	0.161
17	H	0.121
18	H	0.121

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

	x	y	z	Total
	1.095	-0.736	0.000	1.319
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.917	1.298	0.000
y	1.298	-36.438	0.000
z	0.000	0.000	-39.732

Traceless
	x	y	z
x	-3.832	1.298	0.000
y	1.298	4.387	0.000
z	0.000	0.000	-0.555

Polar
3z²-r²	-1.110
x²-y²	-5.479
xy	1.298
xz	0.000
yz	0.000

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

	x	y	z
x	9.556	1.112	0.000
y	1.112	10.742	0.000
z	0.000	0.000	8.486

<r²> (average value of r²) Å²

<r²>	293.394
(<r²>)^1/2	17.129

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

using model chemistry: wB97X-D/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: wB97X-D/6-31+G**

States and conformations

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