CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G

	hartrees
Energy at 0K	-49.986009
Energy at 298.15K	-49.999550
Nuclear repulsion energy	142.391201

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 HF/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3342	3013	72.16
2	A'	3277	2954	112.78
3	A'	3232	2913	47.62
4	A'	3205	2889	58.91
5	A'	3194	2879	223.83
6	A'	3190	2876	4.04
7	A'	3178	2865	40.11
8	A'	1667	1503	3.01
9	A'	1648	1485	6.17
10	A'	1641	1479	11.06
11	A'	1637	1475	0.44
12	A'	1632	1471	1.17
13	A'	1609	1451	0.06
14	A'	1566	1411	30.35
15	A'	1558	1404	5.40
16	A'	1522	1372	2.77
17	A'	1430	1289	1.27
18	A'	1322	1191	59.68
19	A'	1251	1127	92.13
20	A'	1215	1096	68.79
21	A'	1163	1048	2.88
22	A'	1108	999	3.61
23	A'	1024	923	17.76
24	A'	965	869	14.10
25	A'	505	455	2.03
26	A'	396	357	4.04
27	A'	323	291	1.67
28	A'	145	130	2.22
29	A"	3295	2970	261.36
30	A"	3276	2953	19.39
31	A"	3259	2937	122.10
32	A"	3232	2913	25.68
33	A"	3224	2906	46.75
34	A"	1635	1473	6.76
35	A"	1634	1472	10.27
36	A"	1435	1293	0.01
37	A"	1426	1286	0.02
38	A"	1357	1223	2.79
39	A"	1290	1163	10.09
40	A"	1257	1133	0.93
41	A"	1036	934	0.00
42	A"	883	796	0.65
43	A"	801	722	2.97
44	A"	252	227	0.51
45	A"	213	192	7.44
46	A"	138	124	1.97
47	A"	103	93	3.56
48	A"	74	67	3.69

Unscaled Zero Point Vibrational Energy (zpe) 38881.0 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 35047.3 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 HF/CEP-31G

A	B	C
0.54845	0.03919	0.03786

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

Geometric Data calculated at HF/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.445	2.835	0.000
C2	1.435	1.290	0.000
C3	-1.590	-2.674	0.000
O4	-1.386	-1.256	0.000
C5	-0.016	-0.818	0.000
C6	0.000	0.714	0.000
H7	-2.661	-2.839	0.000
H8	2.464	3.224	0.000
H9	0.936	3.228	0.882
H10	0.936	3.228	-0.882
H11	1.976	0.925	0.876
H12	1.976	0.925	-0.876
H13	-1.152	-3.132	0.890
H14	-1.152	-3.132	-0.890
H15	-0.545	1.067	-0.876
H16	-0.545	1.067	0.876
H17	0.493	-1.211	-0.885
H18	0.493	-1.211	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		1.5455	6.2897	4.9753	3.9343	2.5666	7.0037	1.0906	1.0914	1.0914	2.1680	2.1680	6.5687	6.5687	2.8026	2.8026	4.2501	4.2501
C2	1.5455		4.9857	3.7998	2.5584	1.5459	5.8152	2.1911	2.1871	2.1871	1.0929	1.0929	5.1997	5.1997	2.1760	2.1760	2.8151	2.8151
C3	6.2897	4.9857		1.4326	2.4336	3.7425	1.0834	7.1567	6.4797	6.4797	5.1415	5.1415	1.0924	1.0924	3.9813	3.9813	2.6946	2.6946
O4	4.9753	3.7998	1.4326		1.4390	2.4089	2.0322	5.9072	5.1257	5.1257	4.1025	4.1025	2.0899	2.0899	2.6209	2.6209	2.0780	2.0780
C5	3.9343	2.5584	2.4336	1.4390		1.5321	3.3287	4.7419	4.2487	4.2487	2.7880	2.7880	2.7275	2.7275	2.1444	2.1444	1.0940	1.0940
C6	2.5666	1.5459	3.7425	2.4089	1.5321		4.4388	3.5173	2.8235	2.8235	2.1722	2.1722	4.1126	4.1126	1.0900	1.0900	2.1757	2.1757
H7	7.0037	5.8152	1.0834	2.0322	3.3287	4.4388		7.9386	7.1075	7.1075	6.0361	6.0361	1.7757	1.7757	4.5274	4.5274	3.6576	3.6576
H8	1.0906	2.1911	7.1567	5.9072	4.7419	3.5173	7.9386		1.7645	1.7645	2.5085	2.5085	7.3668	7.3668	3.8045	3.8045	4.9335	4.9335
H9	1.0914	2.1871	6.4797	5.1257	4.2487	2.8235	7.1075	1.7645		1.7633	2.5275	3.0788	6.6941	6.9245	3.1546	2.6197	4.7983	4.4613
H10	1.0914	2.1871	6.4797	5.1257	4.2487	2.8235	7.1075	1.7645	1.7633		3.0788	2.5275	6.9245	6.6941	2.6197	3.1546	4.4613	4.7983
H11	2.1680	1.0929	5.1415	4.1025	2.7880	2.1722	6.0361	2.5085	2.5275	3.0788		1.7526	5.1231	5.4190	3.0735	2.5251	3.1407	2.6005
H12	2.1680	1.0929	5.1415	4.1025	2.7880	2.1722	6.0361	2.5085	3.0788	2.5275	1.7526		5.4190	5.1231	2.5251	3.0735	2.6005	3.1407
H13	6.5687	5.1997	1.0924	2.0899	2.7275	4.1126	1.7757	7.3668	6.6941	6.9245	5.1231	5.4190		1.7796	4.5953	4.2426	3.0898	2.5292
H14	6.5687	5.1997	1.0924	2.0899	2.7275	4.1126	1.7757	7.3668	6.9245	6.6941	5.4190	5.1231	1.7796		4.2426	4.5953	2.5292	3.0898
H15	2.8026	2.1760	3.9813	2.6209	2.1444	1.0900	4.5274	3.8045	3.1546	2.6197	3.0735	2.5251	4.5953	4.2426		1.7518	2.5033	3.0605
H16	2.8026	2.1760	3.9813	2.6209	2.1444	1.0900	4.5274	3.8045	2.6197	3.1546	2.5251	3.0735	4.2426	4.5953	1.7518		3.0605	2.5033
H17	4.2501	2.8151	2.6946	2.0780	1.0940	2.1757	3.6576	4.9335	4.7983	4.4613	3.1407	2.6005	3.0898	2.5292	2.5033	3.0605		1.7699
H18	4.2501	2.8151	2.6946	2.0780	1.0940	2.1757	3.6576	4.9335	4.4613	4.7983	2.6005	3.1407	2.5292	3.0898	3.0605	2.5033	1.7699

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	112.244	C1	C2	H11	109.307
C1	C2	H12	109.307	C2	C1	H8	111.275
C2	C1	H9	110.900	C2	C1	H10	110.900
C2	C6	C5	112.443	C2	C6	H15	110.083
C2	C6	H16	110.083	C3	O4	C5	115.878
O4	C3	H7	106.924	O4	C3	H13	111.006
O4	C3	H14	111.006	O4	C5	C6	108.302
O4	C5	H17	109.490	O4	C5	H18	109.490
C5	C6	H15	108.559	C5	C6	H16	108.559
C6	C2	H11	109.611	C6	C2	H12	109.611
C6	C5	H17	110.784	C6	C5	H18	110.784
H7	C3	H13	109.394	H7	C3	H14	109.394
H8	C1	H9	107.930	H8	C1	H10	107.930
H9	C1	H10	107.762	H11	C2	H12	106.600
H13	C3	H14	109.077	H15	C6	H16	106.943
H17	C5	H18	107.979

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.293
2	C	-0.129
3	C	-0.182
4	O	-0.413
5	C	-0.100
6	C	-0.046
7	H	0.178
8	H	0.126
9	H	0.089
10	H	0.089
11	H	0.065
12	H	0.065
13	H	0.114
14	H	0.114
15	H	0.083
16	H	0.083
17	H	0.078
18	H	0.078

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

	x	y	z	Total
	1.513	-1.205	0.000	1.934
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.733	1.161	0.000
y	1.161	-34.803	0.000
z	0.000	0.000	-39.310

Traceless
	x	y	z
x	-5.676	1.161	0.000
y	1.161	6.219	0.000
z	0.000	0.000	-0.543

Polar
3z²-r²	-1.085
x²-y²	-7.930
xy	1.161
xz	0.000
yz	0.000

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

	x	y	z
x	7.804	1.181	0.000
y	1.181	9.044	0.000
z	0.000	0.000	6.856

<r²> (average value of r²) Å²

<r²>	244.197
(<r²>)^1/2	15.627

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

using model chemistry: HF/CEP-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: HF/CEP-31G

States and conformations

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