CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G*

	hartrees
Energy at 0K	-271.388087
Energy at 298.15K	-271.401407
Nuclear repulsion energy	246.102130

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 B3PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3010	27.29
2	A'	3126	2999	32.15
3	A'	3072	2947	27.03
4	A'	3051	2927	21.69
5	A'	3044	2920	18.55
6	A'	2991	2870	65.44
7	A'	2975	2854	27.59
8	A'	1587	1522	1.25
9	A'	1569	1506	9.42
10	A'	1564	1501	13.80
11	A'	1549	1486	2.83
12	A'	1543	1480	0.14
13	A'	1505	1444	0.84
14	A'	1454	1395	4.88
15	A'	1424	1366	30.51
16	A'	1396	1340	0.58
17	A'	1327	1273	0.67
18	A'	1204	1155	17.55
19	A'	1146	1099	6.53
20	A'	1115	1070	119.85
21	A'	1075	1032	1.12
22	A'	1025	983	0.33
23	A'	949	911	10.17
24	A'	903	867	11.93
25	A'	481	462	2.27
26	A'	376	361	3.23
27	A'	309	297	1.18
28	A'	133	127	1.76
29	A"	3131	3004	70.92
30	A"	3117	2991	0.61
31	A"	3076	2951	3.90
32	A"	3032	2909	66.93
33	A"	3006	2884	55.65
34	A"	1561	1497	10.11
35	A"	1545	1482	8.71
36	A"	1360	1305	0.04
37	A"	1348	1293	0.30
38	A"	1271	1219	0.13
39	A"	1203	1155	4.26
40	A"	1159	1112	0.00
41	A"	992	952	0.17
42	A"	847	813	0.48
43	A"	765	734	6.86
44	A"	253	243	0.95
45	A"	235	225	2.72
46	A"	135	130	1.97
47	A"	104	100	2.22
48	A"	69	66	1.68

Unscaled Zero Point Vibrational Energy (zpe) 36619.3 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 35132.6 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 B3PW91/3-21G*

A	B	C
0.53302	0.03981	0.03838

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

Geometric Data calculated at B3PW91/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.440	2.811	0.000
C2	1.431	1.273	0.000
C3	-1.542	-2.668	0.000
O4	-1.409	-1.226	0.000
C5	-0.015	-0.818	0.000
C6	0.000	0.708	0.000
H7	-2.615	-2.878	0.000
H8	2.464	3.201	0.000
H9	0.924	3.198	0.888
H10	0.924	3.198	-0.888
H11	1.968	0.903	0.885
H12	1.968	0.903	-0.885
H13	-1.085	-3.126	0.892
H14	-1.085	-3.126	-0.892
H15	-0.545	1.058	-0.885
H16	-0.545	1.058	0.885
H17	0.508	-1.206	-0.891
H18	0.508	-1.206	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		1.5389	6.2381	4.9413	3.9104	2.5489	6.9861	1.0963	1.0970	1.0970	2.1693	2.1693	6.5138	6.5138	2.7925	2.7925	4.2190	4.2190
C2	1.5389		4.9360	3.7824	2.5421	1.5380	5.7957	2.1878	2.1798	2.1798	1.0993	1.0993	5.1456	5.1456	2.1759	2.1759	2.7906	2.7906
C3	6.2381	4.9360		1.4478	2.3984	3.7115	1.0931	7.1059	6.4250	6.4250	5.0846	5.0846	1.1020	1.1020	3.9575	3.9575	2.6711	2.6711
O4	4.9413	3.7824	1.4478		1.4517	2.3929	2.0450	5.8822	5.0800	5.0800	4.0888	4.0888	2.1238	2.1238	2.5977	2.5977	2.1138	2.1138
C5	3.9104	2.5421	2.3984	1.4517		1.5262	3.3164	4.7225	4.2191	4.2191	2.7710	2.7710	2.6961	2.6961	2.1413	2.1413	1.1038	1.1038
C6	2.5489	1.5380	3.7115	2.3929	1.5262		4.4379	3.5054	2.8005	2.8005	2.1667	2.1667	4.0837	4.0837	1.0972	1.0972	2.1713	2.1713
H7	6.9861	5.7957	1.0931	2.0450	3.3164	4.4379		7.9213	7.0872	7.0872	6.0064	6.0064	1.7878	1.7878	4.5341	4.5341	3.6526	3.6526
H8	1.0963	2.1878	7.1059	5.8822	4.7225	3.5054	7.9213		1.7778	1.7778	2.5121	2.5121	7.3096	7.3096	3.7992	3.7992	4.9030	4.9030
H9	1.0970	2.1798	6.4250	5.0800	4.2191	2.8005	7.0872	1.7778		1.7761	2.5215	3.0823	6.6360	6.8706	3.1438	2.5959	4.7677	4.4233
H10	1.0970	2.1798	6.4250	5.0800	4.2191	2.8005	7.0872	1.7778	1.7761		3.0823	2.5215	6.8706	6.6360	2.5959	3.1438	4.4233	4.7677
H11	2.1693	1.0993	5.0846	4.0888	2.7710	2.1667	6.0064	2.5121	2.5215	3.0823		1.7692	5.0555	5.3586	3.0782	2.5185	3.1194	2.5646
H12	2.1693	1.0993	5.0846	4.0888	2.7710	2.1667	6.0064	2.5121	3.0823	2.5215	1.7692		5.3586	5.0555	2.5185	3.0782	2.5646	3.1194
H13	6.5138	5.1456	1.1020	2.1238	2.6961	4.0837	1.7878	7.3096	6.6360	6.8706	5.0555	5.3586		1.7843	4.5784	4.2193	3.0672	2.4956
H14	6.5138	5.1456	1.1020	2.1238	2.6961	4.0837	1.7878	7.3096	6.8706	6.6360	5.3586	5.0555	1.7843		4.2193	4.5784	2.4956	3.0672
H15	2.7925	2.1759	3.9575	2.5977	2.1413	1.0972	4.5341	3.7992	3.1438	2.5959	3.0782	2.5185	4.5784	4.2193		1.7705	2.4971	3.0644
H16	2.7925	2.1759	3.9575	2.5977	2.1413	1.0972	4.5341	3.7992	2.5959	3.1438	2.5185	3.0782	4.2193	4.5784	1.7705		3.0644	2.4971
H17	4.2190	2.7906	2.6711	2.1138	1.1038	2.1713	3.6526	4.9030	4.7677	4.4233	3.1194	2.5646	3.0672	2.4956	2.4971	3.0644		1.7822
H18	4.2190	2.7906	2.6711	2.1138	1.1038	2.1713	3.6526	4.9030	4.4233	4.7677	2.5646	3.1194	2.4956	3.0672	3.0644	2.4971	1.7822

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	111.871	C1	C2	H11	109.496
C1	C2	H12	109.496	C2	C1	H8	111.132
C2	C1	H9	110.459	C2	C1	H10	110.459
C2	C6	C5	112.116	C2	C6	H15	110.196
C2	C6	H16	110.196	C3	O4	C5	111.614
O4	C3	H7	106.347	O4	C3	H13	112.089
O4	C3	H14	112.089	O4	C5	C6	106.912
O4	C5	H17	110.878	O4	C5	H18	110.878
C5	C6	H15	108.308	C5	C6	H16	108.308
C6	C2	H11	109.351	C6	C2	H12	109.351
C6	C5	H17	110.265	C6	C5	H18	110.265
H7	C3	H13	109.067	H7	C3	H14	109.067
H8	C1	H9	108.298	H8	C1	H10	108.298
H9	C1	H10	108.099	H11	C2	H12	107.161
H13	C3	H14	108.111	H15	C6	H16	107.580
H17	C5	H18	107.668

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.611
2	C	-0.441
3	C	-0.366
4	O	-0.490
5	C	-0.138
6	C	-0.435
7	H	0.225
8	H	0.208
9	H	0.210
10	H	0.210
11	H	0.210
12	H	0.210
13	H	0.190
14	H	0.190
15	H	0.225
16	H	0.225
17	H	0.189
18	H	0.189

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

	x	y	z	Total
	1.082	-0.824	0.000	1.360
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.059	1.233	0.000
y	1.233	-34.989	0.000
z	0.000	0.000	-39.380

Traceless
	x	y	z
x	-3.875	1.233	0.000
y	1.233	5.231	0.000
z	0.000	0.000	-1.356

Polar
3z²-r²	-2.712
x²-y²	-6.070
xy	1.233
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>	296.826
(<r²>)^1/2	17.229

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

using model chemistry: B3PW91/3-21G*

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: B3PW91/3-21G*

States and conformations

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