CCCBDB calculation results Page

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

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-269.397725
Energy at 298.15K	-269.410481
Nuclear repulsion energy	240.826206

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3371	3119	4.03
2	A'	3318	3070	4.22
3	A'	3239	2996	9.31
4	A'	3227	2985	1.77
5	A'	3209	2969	3.99
6	A'	3105	2873	20.27
7	A'	3098	2867	26.17
8	A'	1656	1532	1.97
9	A'	1643	1520	0.59
10	A'	1633	1511	3.27
11	A'	1628	1506	2.18
12	A'	1619	1498	1.45
13	A'	1540	1424	8.14
14	A'	1531	1416	0.89
15	A'	1481	1370	13.24
16	A'	1442	1334	10.74
17	A'	1351	1250	21.64
18	A'	1229	1137	4.31
19	A'	1161	1074	1.87
20	A'	1119	1035	25.01
21	A'	1089	1007	3.80
22	A'	1053	974	0.13
23	A'	975	902	1.67
24	A'	930	861	3.92
25	A'	497	460	0.68
26	A'	363	336	0.84
27	A'	319	295	0.21
28	A'	136	126	0.58
29	A"	3374	3121	6.64
30	A"	3345	3095	7.11
31	A"	3325	3076	0.50
32	A"	3224	2983	18.55
33	A"	3197	2958	27.89
34	A"	1645	1522	3.32
35	A"	1601	1481	3.17
36	A"	1386	1283	0.01
37	A"	1358	1257	0.03
38	A"	1295	1198	0.00
39	A"	1187	1099	4.02
40	A"	1136	1051	0.52
41	A"	998	923	0.08
42	A"	847	783	0.74
43	A"	767	709	5.83
44	A"	247	228	1.46
45	A"	224	207	0.01
46	A"	136	126	0.68
47	A"	86	80	1.75
48	A"	67	62	0.09

Unscaled Zero Point Vibrational Energy (zpe) 38202.5 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 35345.0 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/STO-3G

A	B	C
0.50256	0.03820	0.03677

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.571	2.825	0.000
C2	1.487	1.258	0.000
C3	-1.580	-2.695	0.000
O4	-1.525	-1.206	0.000
C5	-0.076	-0.833	0.000
C6	0.000	0.740	0.000
H7	-2.661	-2.967	0.000
H8	2.629	3.156	0.000
H9	1.074	3.244	0.898
H10	1.074	3.244	-0.898
H11	2.013	0.861	0.896
H12	2.013	0.861	-0.896
H13	-1.096	-3.145	0.907
H14	-1.096	-3.145	-0.907
H15	-0.532	1.126	-0.897
H16	-0.532	1.126	0.897
H17	0.451	-1.242	-0.905
H18	0.451	-1.242	0.905

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5689	6.3559	5.0830	4.0114	2.6103	7.1735	1.1089	1.1086	1.1086	2.2033	2.2033	6.6009	6.6009	2.8480	2.8480	4.3148	4.3148
C2	1.5689		5.0034	3.8920	2.6106	1.5746	5.9211	2.2152	2.2179	2.2179	1.1123	1.1123	5.1846	5.1846	2.2129	2.2129	2.8542	2.8542
C3	6.3559	5.0034		1.4896	2.3938	3.7811	1.1144	7.2079	6.5665	6.5665	5.1344	5.1344	1.1220	1.1220	4.0626	4.0626	2.6562	2.6562
O4	5.0830	3.8920	1.4896		1.4969	2.4729	2.0955	6.0242	5.2313	5.2313	4.1951	4.1951	2.1827	2.1827	2.6893	2.6893	2.1742	2.1742
C5	4.0114	2.6106	2.3938	1.4969		1.5750	3.3524	4.8198	4.3300	4.3300	2.8349	2.8349	2.6847	2.6847	2.2026	2.2026	1.1247	1.1247
C6	2.6103	1.5746	3.7811	2.4729	1.5750		4.5636	3.5707	2.8685	2.8685	2.2070	2.2070	4.1372	4.1372	1.1119	1.1119	2.2258	2.2258
H7	7.1735	5.9211	1.1144	2.0955	3.3524	4.5636		8.0921	7.3031	7.3031	6.1080	6.1080	1.8171	1.8171	4.7006	4.7006	3.6713	3.6713
H8	1.1089	2.2152	7.2079	6.0242	4.8198	3.5707	8.0921		1.7978	1.7978	2.5395	2.5395	7.3758	7.3758	3.8622	3.8622	4.9913	4.9913
H9	1.1086	2.2179	6.5665	5.2313	4.3300	2.8685	7.3031	1.7978		1.7968	2.5608	3.1268	6.7470	6.9843	3.2071	2.6575	4.8751	4.5291
H10	1.1086	2.2179	6.5665	5.2313	4.3300	2.8685	7.3031	1.7978	1.7968		3.1268	2.5608	6.9843	6.7470	2.6575	3.2071	4.5291	4.8751
H11	2.2033	1.1123	5.1344	4.1951	2.8349	2.2070	6.1080	2.5395	2.5608	3.1268		1.7917	5.0711	5.3819	3.1244	2.5588	3.1798	2.6203
H12	2.2033	1.1123	5.1344	4.1951	2.8349	2.2070	6.1080	2.5395	3.1268	2.5608	1.7917		5.3819	5.0711	2.5588	3.1244	2.6203	3.1798
H13	6.6009	5.1846	1.1220	2.1827	2.6847	4.1372	1.8171	7.3758	6.7470	6.9843	5.0711	5.3819		1.8132	4.6705	4.3082	3.0489	2.4520
H14	6.6009	5.1846	1.1220	2.1827	2.6847	4.1372	1.8171	7.3758	6.9843	6.7470	5.3819	5.0711	1.8132		4.3082	4.6705	2.4520	3.0489
H15	2.8480	2.2129	4.0626	2.6893	2.2026	1.1119	4.7006	3.8622	3.2071	2.6575	3.1244	2.5588	4.6705	4.3082		1.7939	2.5645	3.1345
H16	2.8480	2.2129	4.0626	2.6893	2.2026	1.1119	4.7006	3.8622	2.6575	3.2071	2.5588	3.1244	4.3082	4.6705	1.7939		3.1345	2.5645
H17	4.3148	2.8542	2.6562	2.1742	1.1247	2.2258	3.6713	4.9913	4.8751	4.5291	3.1798	2.6203	3.0489	2.4520	2.5645	3.1345		1.8110
H18	4.3148	2.8542	2.6562	2.1742	1.1247	2.2258	3.6713	4.9913	4.5291	4.8751	2.6203	3.1798	2.4520	3.0489	3.1345	2.5645	1.8110

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	112.276	C1	C2	H11	109.335
C1	C2	H12	109.335	C2	C1	H8	110.458
C2	C1	H9	110.681	C2	C1	H10	110.681
C2	C6	C5	111.960	C2	C6	H15	109.714
C2	C6	H16	109.714	C3	O4	C5	106.551
O4	C3	H7	106.273	O4	C3	H13	112.636
O4	C3	H14	112.636	O4	C5	C6	107.191
O4	C5	H17	111.269	O4	C5	H18	111.269
C5	C6	H15	108.896	C5	C6	H16	108.896
C6	C2	H11	109.237	C6	C2	H12	109.237
C6	C5	H17	109.945	C6	C5	H18	109.945
H7	C3	H13	108.684	H7	C3	H14	108.684
H8	C1	H9	108.336	H8	C1	H10	108.336
H9	C1	H10	108.263	H11	C2	H12	107.294
H13	C3	H14	107.807	H15	C6	H16	107.553
H17	C5	H18	107.240

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.212
2	C	-0.125
3	C	-0.130
4	O	-0.170
5	C	-0.047
6	C	-0.131
7	H	0.078
8	H	0.071
9	H	0.070
10	H	0.070
11	H	0.066
12	H	0.066
13	H	0.064
14	H	0.064
15	H	0.072
16	H	0.072
17	H	0.059
18	H	0.059

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

	x	y	z	Total
	0.921	-0.482	0.000	1.039
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.390	0.352	0.000
y	0.352	-34.279	0.000
z	0.000	0.000	-36.683

Traceless
	x	y	z
x	-2.909	0.352	0.000
y	0.352	3.257	0.000
z	0.000	0.000	-0.348

Polar
3z²-r²	-0.696
x²-y²	-4.111
xy	0.352
xz	0.000
yz	0.000

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

	x	y	z
x	4.965	1.102	0.000
y	1.102	5.844	0.000
z	0.000	0.000	4.002

<r²> (average value of r²) Å²

<r²>	307.104
(<r²>)^1/2	17.524

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

using model chemistry: BLYP/STO-3G

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/STO-3G

States and conformations

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