CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-272.798208
Energy at 298.15K	-272.811404
HF Energy	-272.798208
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3075	3015	42.97
2	A'	3062	3002	48.82
3	A'	2990	2931	64.54
4	A'	2983	2925	21.42
5	A'	2968	2910	26.96
6	A'	2914	2857	100.39
7	A'	2888	2831	41.56
8	A'	1532	1502	0.32
9	A'	1513	1483	2.04
10	A'	1505	1475	11.34
11	A'	1497	1468	0.38
12	A'	1490	1461	0.25
13	A'	1473	1444	1.48
14	A'	1417	1389	34.15
15	A'	1408	1381	5.30
16	A'	1377	1350	0.27
17	A'	1285	1260	3.29
18	A'	1208	1184	25.13
19	A'	1133	1111	127.92
20	A'	1115	1093	58.19
21	A'	1056	1036	0.86
22	A'	1019	999	1.37
23	A'	964	945	20.24
24	A'	894	876	7.26
25	A'	486	476	1.05
26	A'	377	369	2.87
27	A'	310	304	0.66
28	A'	134	131	0.85
29	A"	3058	2998	82.36
30	A"	3035	2975	36.10
31	A"	2999	2940	7.51
32	A"	2953	2895	82.95
33	A"	2915	2858	78.36
34	A"	1501	1472	5.82
35	A"	1482	1453	4.22
36	A"	1317	1291	0.05
37	A"	1304	1279	0.01
38	A"	1242	1218	1.89
39	A"	1190	1166	5.46
40	A"	1159	1136	0.07
41	A"	949	930	0.00
42	A"	811	795	0.65
43	A"	740	725	2.97
44	A"	248	243	1.20
45	A"	231	227	1.90
46	A"	131	129	1.44
47	A"	92	91	1.05
48	A"	66	65	0.88

Unscaled Zero Point Vibrational Energy (zpe) 35746.6 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 35045.9 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 B97D3/6-31G*

A	B	C
0.54230	0.03997	0.03859

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.500	2.780	0.000
C2	1.440	1.247	0.000
C3	-1.562	-2.626	0.000
O4	-1.424	-1.218	0.000
C5	-0.061	-0.813	0.000
C6	0.000	0.711	0.000
H7	-2.637	-2.846	0.000
H8	2.539	3.141	0.000
H9	0.998	3.194	0.888
H10	0.998	3.194	-0.888
H11	1.976	0.857	0.882
H12	1.976	0.857	-0.882
H13	-1.100	-3.086	0.897
H14	-1.100	-3.086	-0.897
H15	-0.541	1.086	-0.884
H16	-0.541	1.086	0.884
H17	0.462	-1.220	-0.891
H18	0.462	-1.220	0.891

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5343	6.2129	4.9530	3.9171	2.5552	6.9829	1.0999	1.1008	1.1008	2.1685	2.1685	6.4789	6.4789	2.7960	2.7960	4.2273	4.2273
C2	1.5343		4.8998	3.7783	2.5482	1.5360	5.7764	2.1902	2.1852	2.1852	1.1034	1.1034	5.1019	5.1019	2.1751	2.1751	2.7991	2.7991
C3	6.2129	4.8998		1.4154	2.3540	3.6849	1.0978	7.0766	6.4201	6.4201	5.0422	5.0422	1.1081	1.1081	3.9500	3.9500	2.6203	2.6203
O4	4.9530	3.7783	1.4154		1.4225	2.3978	2.0300	5.8913	5.1108	5.1108	4.0796	4.0796	2.0976	2.0976	2.6205	2.6205	2.0859	2.0859
C5	3.9171	2.5482	2.3540	1.4225		1.5254	3.2818	4.7321	4.2385	4.2385	2.7773	2.7773	2.6557	2.6557	2.1488	2.1488	1.1102	1.1102
C6	2.5552	1.5360	3.6849	2.3978	1.5254		4.4278	3.5143	2.8194	2.8194	2.1687	2.1687	4.0540	4.0540	1.1019	1.1019	2.1763	2.1763
H7	6.9829	5.7764	1.0978	2.0300	3.2818	4.4278		7.9141	7.1049	7.1049	5.9804	5.9804	1.7955	1.7955	4.5420	4.5420	3.6110	3.6110
H8	1.0999	2.1902	7.0766	5.8913	4.7321	3.5143	7.9141		1.7790	1.7790	2.5126	2.5126	7.2683	7.2683	3.8069	3.8069	4.9120	4.9120
H9	1.1008	2.1852	6.4201	5.1108	4.2385	2.8194	7.1049	1.7790		1.7761	2.5333	3.0904	6.6215	6.8578	3.1549	2.6104	4.7891	4.4462
H10	1.1008	2.1852	6.4201	5.1108	4.2385	2.8194	7.1049	1.7790	1.7761		3.0904	2.5333	6.8578	6.6215	2.6104	3.1549	4.4462	4.7891
H11	2.1685	1.1034	5.0422	4.0796	2.7773	2.1687	5.9804	2.5126	2.5333	3.0904		1.7642	5.0010	5.3079	3.0832	2.5274	3.1226	2.5701
H12	2.1685	1.1034	5.0422	4.0796	2.7773	2.1687	5.9804	2.5126	3.0904	2.5333	1.7642		5.3079	5.0010	2.5274	3.0832	2.5701	3.1226
H13	6.4789	5.1019	1.1081	2.0976	2.6557	4.0540	1.7955	7.2683	6.6215	6.8578	5.0010	5.3079		1.7932	4.5703	4.2093	3.0199	2.4337
H14	6.4789	5.1019	1.1081	2.0976	2.6557	4.0540	1.7955	7.2683	6.8578	6.6215	5.3079	5.0010	1.7932		4.2093	4.5703	2.4337	3.0199
H15	2.7960	2.1751	3.9500	2.6205	2.1488	1.1019	4.5420	3.8069	3.1549	2.6104	3.0832	2.5274	4.5703	4.2093		1.7675	2.5143	3.0777
H16	2.7960	2.1751	3.9500	2.6205	2.1488	1.1019	4.5420	3.8069	2.6104	3.1549	2.5274	3.0832	4.2093	4.5703	1.7675		3.0777	2.5143
H17	4.2273	2.7991	2.6203	2.0859	1.1102	2.1763	3.6110	4.9120	4.7891	4.4462	3.1226	2.5701	3.0199	2.4337	2.5143	3.0777		1.7827
H18	4.2273	2.7991	2.6203	2.0859	1.1102	2.1763	3.6110	4.9120	4.4462	4.7891	2.5701	3.1226	2.4337	3.0199	3.0777	2.5143	1.7827

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	112.677	C1	C2	H11	109.436
C1	C2	H12	109.436	C2	C1	H8	111.357
C2	C1	H9	110.997	C2	C1	H10	110.997
C2	C6	C5	112.800	C2	C6	H15	110.002
C2	C6	H16	110.002	C3	O4	C5	113.056
O4	C3	H7	107.261	O4	C3	H13	112.195
O4	C3	H14	112.195	O4	C5	C6	108.922
O4	C5	H17	110.625	O4	C5	H18	110.625
C5	C6	H15	108.571	C5	C6	H16	108.571
C6	C2	H11	109.426	C6	C2	H12	109.426
C6	C5	H17	109.991	C6	C5	H18	109.991
H7	C3	H13	108.632	H7	C3	H14	108.632
H8	C1	H9	107.862	H8	C1	H10	107.862
H9	C1	H10	107.603	H11	C2	H12	106.234
H13	C3	H14	107.824	H15	C6	H16	106.694
H17	C5	H18	106.672

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.452
2	C	-0.268
3	C	-0.207
4	O	-0.446
5	C	-0.020
6	C	-0.274
7	H	0.160
8	H	0.147
9	H	0.148
10	H	0.148
11	H	0.138
12	H	0.138
13	H	0.129
14	H	0.129
15	H	0.148
16	H	0.148
17	H	0.116
18	H	0.116

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

	x	y	z	Total
	0.905	-0.582	0.000	1.076
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.813	1.059	0.000
y	1.059	-36.291	0.000
z	0.000	0.000	-39.276

Traceless
	x	y	z
x	-3.029	1.059	0.000
y	1.059	3.753	0.000
z	0.000	0.000	-0.724

Polar
3z²-r²	-1.448
x²-y²	-4.522
xy	1.059
xz	0.000
yz	0.000

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

	x	y	z
x	8.904	1.409	0.000
y	1.409	10.232	0.000
z	0.000	0.000	7.850

<r²> (average value of r²) Å²

<r²>	295.735
(<r²>)^1/2	17.197

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

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

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