CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-272.971519
Energy at 298.15K	-272.984817
Nuclear repulsion energy	248.911503

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 B3PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	2997	29.62
2	A'	3104	2985	36.47
3	A'	3035	2918	56.64
4	A'	3030	2913	17.21
5	A'	3017	2901	17.30
6	A'	2970	2856	82.65
7	A'	2946	2833	38.74
8	A'	1522	1464	3.38
9	A'	1504	1446	2.90
10	A'	1497	1440	12.46
11	A'	1489	1432	0.32
12	A'	1483	1427	0.17
13	A'	1470	1413	0.06
14	A'	1421	1366	21.61
15	A'	1405	1351	3.83
16	A'	1382	1329	0.78
17	A'	1292	1243	2.56
18	A'	1223	1176	40.88
19	A'	1173	1128	153.89
20	A'	1132	1088	14.39
21	A'	1080	1038	1.11
22	A'	1042	1002	2.25
23	A'	990	952	21.01
24	A'	908	874	6.11
25	A'	484	465	1.04
26	A'	381	366	2.70
27	A'	309	297	0.74
28	A'	134	129	0.80
29	A"	3099	2980	59.90
30	A"	3077	2959	28.91
31	A"	3043	2926	3.70
32	A"	3013	2898	59.19
33	A"	2972	2858	58.25
34	A"	1491	1434	7.44
35	A"	1478	1421	6.91
36	A"	1321	1270	0.06
37	A"	1308	1258	0.04
38	A"	1249	1201	2.40
39	A"	1195	1149	5.95
40	A"	1168	1123	0.17
41	A"	951	915	0.00
42	A"	811	780	0.45
43	A"	741	712	3.48
44	A"	244	235	0.46
45	A"	220	211	2.34
46	A"	134	129	1.22
47	A"	97	94	1.22
48	A"	72	69	0.78

Unscaled Zero Point Vibrational Energy (zpe) 36111.1 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 34724.4 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 B3PW91/cc-pVTZ

A	B	C
0.55372	0.04048	0.03909

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.488	2.763	0.000
C2	1.427	1.242	0.000
C3	-1.551	-2.611	0.000
O4	-1.409	-1.215	0.000
C5	-0.060	-0.806	0.000
C6	0.000	0.706	0.000
H7	-2.618	-2.833	0.000
H8	2.519	3.122	0.000
H9	0.992	3.178	0.881
H10	0.992	3.178	-0.881
H11	1.961	0.856	0.875
H12	1.961	0.856	-0.875
H13	-1.095	-3.067	0.890
H14	-1.095	-3.067	-0.890
H15	-0.539	1.078	-0.877
H16	-0.539	1.078	0.877
H17	0.457	-1.210	-0.885
H18	0.457	-1.210	0.885

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5225	6.1740	4.9212	3.8907	2.5389	6.9407	1.0916	1.0926	1.0926	2.1510	2.1510	6.4381	6.4381	2.7782	2.7782	4.1991	4.1991
C2	1.5225		4.8697	3.7521	2.5311	1.5241	5.7415	2.1742	2.1707	2.1707	1.0952	1.0952	5.0710	5.0710	2.1588	2.1588	2.7814	2.7814
C3	6.1740	4.8697		1.4030	2.3410	3.6618	1.0896	7.0308	6.3836	6.3836	5.0119	5.0119	1.0988	1.0988	3.9240	3.9240	2.6034	2.6034
O4	4.9212	3.7521	1.4030		1.4092	2.3824	2.0197	5.8513	5.0829	5.0829	4.0509	4.0509	2.0779	2.0779	2.6041	2.6041	2.0647	2.0647
C5	3.8907	2.5311	2.3410	1.4092		1.5134	3.2634	4.6992	4.2135	4.2135	2.7591	2.7591	2.6404	2.6404	2.1322	2.1322	1.1015	1.1015
C6	2.5389	1.5241	3.6618	2.3824	1.5134		4.4020	3.4902	2.8051	2.8051	2.1524	2.1524	4.0278	4.0278	1.0941	1.0941	2.1593	2.1593
H7	6.9407	5.7415	1.0896	2.0197	3.2634	4.4020		7.8643	7.0663	7.0663	5.9446	5.9446	1.7792	1.7792	4.5145	4.5145	3.5875	3.5875
H8	1.0916	2.1742	7.0308	5.8513	4.6992	3.4902	7.8643		1.7636	1.7636	2.4924	2.4924	7.2216	7.2216	3.7814	3.7814	4.8787	4.8787
H9	1.0926	2.1707	6.3836	5.0829	4.2135	2.8051	7.0663	1.7636		1.7619	2.5159	3.0678	6.5837	6.8176	3.1374	2.5989	4.7598	4.4201
H10	1.0926	2.1707	6.3836	5.0829	4.2135	2.8051	7.0663	1.7636	1.7619		3.0678	2.5159	6.8176	6.5837	2.5989	3.1374	4.4201	4.7598
H11	2.1510	1.0952	5.0119	4.0509	2.7591	2.1524	5.9446	2.4924	2.5159	3.0678		1.7491	4.9725	5.2762	3.0605	2.5100	3.1026	2.5555
H12	2.1510	1.0952	5.0119	4.0509	2.7591	2.1524	5.9446	2.4924	3.0678	2.5159	1.7491		5.2762	4.9725	2.5100	3.0605	2.5555	3.1026
H13	6.4381	5.0710	1.0988	2.0779	2.6404	4.0278	1.7792	7.2216	6.5837	6.8176	4.9725	5.2762		1.7798	4.5390	4.1812	3.0008	2.4197
H14	6.4381	5.0710	1.0988	2.0779	2.6404	4.0278	1.7792	7.2216	6.8176	6.5837	5.2762	4.9725	1.7798		4.1812	4.5390	2.4197	3.0008
H15	2.7782	2.1588	3.9240	2.6041	2.1322	1.0941	4.5145	3.7814	3.1374	2.5989	3.0605	2.5100	4.5390	4.1812		1.7531	2.4949	3.0541
H16	2.7782	2.1588	3.9240	2.6041	2.1322	1.0941	4.5145	3.7814	2.5989	3.1374	2.5100	3.0605	4.1812	4.5390	1.7531		3.0541	2.4949
H17	4.1991	2.7814	2.6034	2.0647	1.1015	2.1593	3.5875	4.8787	4.7598	4.4201	3.1026	2.5555	3.0008	2.4197	2.4949	3.0541		1.7698
H18	4.1991	2.7814	2.6034	2.0647	1.1015	2.1593	3.5875	4.8787	4.4201	4.7598	2.5555	3.1026	2.4197	3.0008	3.0541	2.4949	1.7698

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	112.885	C1	C2	H11	109.436
C1	C2	H12	109.436	C2	C1	H8	111.492
C2	C1	H9	111.147	C2	C1	H10	111.147
C2	C6	C5	112.868	C2	C6	H15	109.994
C2	C6	H16	109.994	C3	O4	C5	112.696
O4	C3	H7	107.578	O4	C3	H13	111.732
O4	C3	H14	111.732	O4	C5	C6	109.148
O4	C5	H17	110.042	O4	C5	H18	110.042
C5	C6	H15	108.646	C5	C6	H16	108.646
C6	C2	H11	109.430	C6	C2	H12	109.430
C6	C5	H17	110.340	C6	C5	H18	110.340
H7	C3	H13	108.778	H7	C3	H14	108.778
H8	C1	H9	107.697	H8	C1	H10	107.697
H9	C1	H10	107.475	H11	C2	H12	105.989
H13	C3	H14	108.169	H15	C6	H16	106.475
H17	C5	H18	106.912

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.282
2	C	-0.161
3	C	-0.081
4	O	-0.275
5	C	0.057
6	C	-0.147
7	H	0.097
8	H	0.092
9	H	0.087
10	H	0.087
11	H	0.081
12	H	0.081
13	H	0.052
14	H	0.052
15	H	0.086
16	H	0.086
17	H	0.043
18	H	0.043

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

	x	y	z	Total
	0.914	-0.594	0.000	1.090
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.249	1.050	0.000
y	1.050	-36.973	0.000
z	0.000	0.000	-39.466

Traceless
	x	y	z
x	-3.029	1.050	0.000
y	1.050	3.385	0.000
z	0.000	0.000	-0.355

Polar
3z²-r²	-0.711
x²-y²	-4.276
xy	1.050
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	292.521
(<r²>)^1/2	17.103

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

using model chemistry: B3PW91/cc-pVTZ

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: B3PW91/cc-pVTZ

States and conformations

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