CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-272.747679
Energy at 298.15K	-272.760796
Nuclear repulsion energy	243.388131

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 BLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3075	3052	32.33
2	A'	3034	3011	50.56
3	A'	2967	2944	53.96
4	A'	2960	2938	23.04
5	A'	2939	2916	32.61
6	A'	2909	2887	83.57
7	A'	2881	2859	37.58
8	A'	1531	1519	1.21
9	A'	1519	1507	2.67
10	A'	1507	1496	5.24
11	A'	1502	1490	3.89
12	A'	1500	1488	5.24
13	A'	1455	1444	1.28
14	A'	1420	1409	0.96
15	A'	1390	1379	29.84
16	A'	1365	1355	0.55
17	A'	1299	1289	1.86
18	A'	1170	1161	9.55
19	A'	1112	1103	1.46
20	A'	1049	1041	5.62
21	A'	1028	1020	109.94
22	A'	993	986	26.33
23	A'	908	901	3.17
24	A'	849	843	16.18
25	A'	471	467	1.56
26	A'	364	362	3.29
27	A'	302	299	1.00
28	A'	133	132	1.39
29	A"	3032	3009	91.70
30	A"	3011	2988	31.45
31	A"	2965	2943	10.80
32	A"	2956	2933	82.81
33	A"	2912	2890	61.67
34	A"	1508	1496	6.52
35	A"	1481	1470	6.18
36	A"	1311	1301	0.05
37	A"	1296	1286	0.20
38	A"	1233	1224	0.14
39	A"	1170	1161	4.66
40	A"	1121	1113	0.16
41	A"	957	950	0.03
42	A"	824	818	0.50
43	A"	754	748	4.00
44	A"	243	241	0.35
45	A"	217	216	3.21
46	A"	129	128	1.79
47	A"	95	94	2.47
48	A"	67	67	1.44

Unscaled Zero Point Vibrational Energy (zpe) 35456.0 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 35186.5 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 BLYP/6-31G

A	B	C
0.52984	0.03868	0.03733

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

Geometric Data calculated at BLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.433	2.861	0.000
C2	1.432	1.313	0.000
C3	-1.546	-2.723	0.000
O4	-1.409	-1.265	0.000
C5	-0.005	-0.823	0.000
C6	0.000	0.713	0.000
H7	-2.626	-2.926	0.000
H8	2.462	3.262	0.000
H9	0.916	3.258	0.892
H10	0.916	3.258	-0.892
H11	1.985	0.944	0.886
H12	1.985	0.944	-0.886
H13	-1.085	-3.178	0.900
H14	-1.085	-3.178	-0.900
H15	-0.558	1.067	-0.887
H16	-0.558	1.067	0.887
H17	0.518	-1.221	-0.897
H18	0.518	-1.221	0.897

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5487	6.3292	5.0103	3.9548	2.5826	7.0691	1.1037	1.1047	1.1047	2.1831	2.1831	6.6054	6.6054	2.8233	2.8233	4.2789	4.2789
C2	1.5487		5.0150	3.8356	2.5736	1.5521	5.8676	2.2046	2.2015	2.2015	1.1079	1.1079	5.2263	5.2263	2.1918	2.1918	2.8389	2.8389
C3	6.3292	5.0150		1.4647	2.4464	3.7676	1.0988	7.2026	6.5291	6.5291	5.1671	5.1671	1.1090	1.1090	4.0156	4.0156	2.7051	2.7051
O4	5.0103	3.8356	1.4647		1.4720	2.4283	2.0593	5.9558	5.1631	5.1631	4.1454	4.1454	2.1395	2.1395	2.6357	2.6357	2.1257	2.1257
C5	3.9548	2.5736	2.4464	1.4720		1.5356	3.3604	4.7715	4.2775	4.2775	2.8048	2.8048	2.7435	2.7435	2.1591	2.1591	1.1118	1.1118
C6	2.5826	1.5521	3.7676	2.4283	1.5356		4.4875	3.5435	2.8482	2.8482	2.1862	2.1862	4.1389	4.1389	1.1057	1.1057	2.1939	2.1939
H7	7.0691	5.8676	1.0988	2.0593	3.3604	4.4875		8.0108	7.1823	7.1823	6.0847	6.0847	1.8017	1.8017	4.5834	4.5834	3.6867	3.6867
H8	1.1037	2.2046	7.2026	5.9558	4.7715	3.5435	8.0108		1.7847	1.7847	2.5267	2.5267	7.4072	7.4072	3.8369	3.8369	4.9679	4.9679
H9	1.1047	2.2015	6.5291	5.1631	4.2775	2.8482	7.1823	1.7847		1.7832	2.5495	3.1080	6.7405	6.9746	3.1839	2.6408	4.8396	4.4971
H10	1.1047	2.2015	6.5291	5.1631	4.2775	2.8482	7.1823	1.7847	1.7832		3.1080	2.5495	6.9746	6.7405	2.6408	3.1839	4.4971	4.8396
H11	2.1831	1.1079	5.1671	4.1454	2.8048	2.1862	6.0847	2.5267	2.5495	3.1080		1.7720	5.1402	5.4417	3.1023	2.5458	3.1653	2.6156
H12	2.1831	1.1079	5.1671	4.1454	2.8048	2.1862	6.0847	2.5267	3.1080	2.5495	1.7720		5.4417	5.1402	2.5458	3.1023	2.6156	3.1653
H13	6.6054	5.2263	1.1090	2.1395	2.7435	4.1389	1.8017	7.4072	6.7405	6.9746	5.1402	5.4417		1.8008	4.6361	4.2777	3.1032	2.5298
H14	6.6054	5.2263	1.1090	2.1395	2.7435	4.1389	1.8017	7.4072	6.9746	6.7405	5.4417	5.1402	1.8008		4.2777	4.6361	2.5298	3.1032
H15	2.8233	2.1918	4.0156	2.6357	2.1591	1.1057	4.5834	3.8369	3.1839	2.6408	3.1023	2.5458	4.6361	4.2777		1.7738	2.5280	3.0939
H16	2.8233	2.1918	4.0156	2.6357	2.1591	1.1057	4.5834	3.8369	2.6408	3.1839	2.5458	3.1023	4.2777	4.6361	1.7738		3.0939	2.5280
H17	4.2789	2.8389	2.7051	2.1257	1.1118	2.1939	3.6867	4.9679	4.8396	4.4971	3.1653	2.6156	3.1032	2.5298	2.5280	3.0939		1.7935
H18	4.2789	2.8389	2.7051	2.1257	1.1118	2.1939	3.6867	4.9679	4.4971	4.8396	2.6156	3.1653	2.5298	3.1032	3.0939	2.5280	1.7935

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	112.795	C1	C2	H11	109.403
C1	C2	H12	109.403	C2	C1	H8	111.338
C2	C1	H9	111.026	C2	C1	H10	111.026
C2	C6	C5	112.914	C2	C6	H15	109.968
C2	C6	H16	109.968	C3	O4	C5	112.827
O4	C3	H7	106.020	O4	C3	H13	111.717
O4	C3	H14	111.717	O4	C5	C6	107.660
O4	C5	H17	109.926	O4	C5	H18	109.926
C5	C6	H15	108.560	C5	C6	H16	108.560
C6	C2	H11	109.413	C6	C2	H12	109.413
C6	C5	H17	110.910	C6	C5	H18	110.910
H7	C3	H13	109.387	H7	C3	H14	109.387
H8	C1	H9	107.831	H8	C1	H10	107.831
H9	C1	H10	107.625	H11	C2	H12	106.199
H13	C3	H14	108.559	H15	C6	H16	106.661
H17	C5	H18	107.518

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.363
2	C	-0.209
3	C	-0.139
4	O	-0.472
5	C	-0.000
6	C	-0.201
7	H	0.142
8	H	0.115
9	H	0.120
10	H	0.120
11	H	0.108
12	H	0.108
13	H	0.113
14	H	0.113
15	H	0.122
16	H	0.122
17	H	0.101
18	H	0.101

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

	x	y	z	Total
	1.159	-0.770	0.000	1.392
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.755	1.211	0.000
y	1.211	-35.420	0.000
z	0.000	0.000	-39.898

Traceless
	x	y	z
x	-4.096	1.211	0.000
y	1.211	5.407	0.000
z	0.000	0.000	-1.311

Polar
3z²-r²	-2.622
x²-y²	-6.335
xy	1.211
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>	304.740
(<r²>)^1/2	17.457

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

using model chemistry: BLYP/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: BLYP/6-31G

States and conformations

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