CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-49.999472
Energy at 298.15K	-50.013052
Nuclear repulsion energy	142.598393

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-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3288	3000	50.21
2	A'	3222	2940	84.01
3	A'	3169	2892	41.30
4	A'	3142	2867	40.78
5	A'	3131	2857	171.13
6	A'	3128	2854	11.80
7	A'	3115	2842	31.86
8	A'	1668	1522	3.84
9	A'	1651	1507	4.87
10	A'	1641	1497	10.31
11	A'	1638	1495	1.62
12	A'	1635	1492	1.19
13	A'	1601	1461	0.05
14	A'	1557	1421	21.98
15	A'	1552	1416	13.73
16	A'	1516	1383	2.20
17	A'	1425	1301	1.70
18	A'	1319	1203	57.62
19	A'	1246	1137	102.31
20	A'	1212	1106	72.09
21	A'	1158	1056	2.76
22	A'	1102	1006	4.04
23	A'	1025	936	19.42
24	A'	961	877	12.05
25	A'	506	462	1.82
26	A'	396	361	3.60
27	A'	324	296	1.60
28	A'	145	133	1.86
29	A"	3234	2951	198.89
30	A"	3217	2935	2.32
31	A"	3200	2920	94.01
32	A"	3171	2894	23.63
33	A"	3163	2886	32.05
34	A"	1637	1494	7.37
35	A"	1628	1486	7.73
36	A"	1430	1305	0.00
37	A"	1423	1298	0.00
38	A"	1358	1239	2.58
39	A"	1299	1185	10.16
40	A"	1256	1146	1.94
41	A"	1034	943	0.03
42	A"	888	811	0.84
43	A"	806	735	1.88
44	A"	249	228	0.56
45	A"	211	193	7.24
46	A"	133	122	1.88
47	A"	99	90	2.37
48	A"	72	66	3.36

Unscaled Zero Point Vibrational Energy (zpe) 38488.5 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 35120.7 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-121G

A	B	C
0.55196	0.03924	0.03792

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

Geometric Data calculated at HF/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.442	2.835	0.000
C2	1.429	1.293	0.000
C3	-1.585	-2.675	0.000
O4	-1.384	-1.256	0.000
C5	-0.015	-0.816	0.000
C6	0.000	0.713	0.000
H7	-2.653	-2.842	0.000
H8	2.459	3.219	0.000
H9	0.936	3.229	0.879
H10	0.936	3.229	-0.879
H11	1.971	0.930	0.873
H12	1.971	0.930	-0.873
H13	-1.148	-3.132	0.887
H14	-1.148	-3.132	-0.887
H15	-0.545	1.063	-0.873
H16	-0.545	1.063	0.873
H17	0.493	-1.208	-0.883
H18	0.493	-1.208	0.883

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5417	6.2858	4.9722	3.9308	2.5654	6.9989	1.0873	1.0878	1.0878	2.1614	2.1614	6.5645	6.5645	2.8009	2.8009	4.2455	4.2455
C2	1.5417		4.9828	3.7968	2.5564	1.5427	5.8103	2.1839	2.1825	2.1825	1.0898	1.0898	5.1971	5.1971	2.1705	2.1705	2.8129	2.8129
C3	6.2858	4.9828		1.4322	2.4328	3.7396	1.0809	7.1475	6.4790	6.4790	5.1378	5.1378	1.0894	1.0894	3.9768	3.9768	2.6923	2.6923
O4	4.9722	3.7968	1.4322		1.4385	2.4069	2.0303	5.8990	5.1257	5.1257	4.0985	4.0985	2.0878	2.0878	2.6168	2.6168	2.0752	2.0752
C5	3.9308	2.5564	2.4328	1.4385		1.5291	3.3259	4.7332	4.2474	4.2474	2.7845	2.7845	2.7263	2.7263	2.1392	2.1392	1.0913	1.0913
C6	2.5654	1.5427	3.7396	2.4069	1.5291		4.4351	3.5111	2.8248	2.8248	2.1665	2.1665	4.1090	4.1090	1.0870	1.0870	2.1708	2.1708
H7	6.9989	5.8103	1.0809	2.0303	3.3259	4.4351		7.9284	7.1064	7.1064	6.0303	6.0303	1.7706	1.7706	4.5226	4.5226	3.6532	3.6532
H8	1.0873	2.1839	7.1475	5.8990	4.7332	3.5111	7.9284		1.7582	1.7582	2.4984	2.4984	7.3574	7.3574	3.7986	3.7986	4.9238	4.9238
H9	1.0878	2.1825	6.4790	5.1257	4.2474	2.8248	7.1064	1.7582		1.7575	2.5215	3.0703	6.6933	6.9223	3.1544	2.6233	4.7945	4.4591
H10	1.0878	2.1825	6.4790	5.1257	4.2474	2.8248	7.1064	1.7582	1.7575		3.0703	2.5215	6.9223	6.6933	2.6233	3.1544	4.4591	4.7945
H11	2.1614	1.0898	5.1378	4.0985	2.7845	2.1665	6.0303	2.4984	2.5215	3.0703		1.7462	5.1210	5.4150	3.0650	2.5190	3.1364	2.5989
H12	2.1614	1.0898	5.1378	4.0985	2.7845	2.1665	6.0303	2.4984	3.0703	2.5215	1.7462		5.4150	5.1210	2.5190	3.0650	2.5989	3.1364
H13	6.5645	5.1971	1.0894	2.0878	2.7263	4.1090	1.7706	7.3574	6.6933	6.9223	5.1210	5.4150		1.7744	4.5891	4.2381	3.0867	2.5287
H14	6.5645	5.1971	1.0894	2.0878	2.7263	4.1090	1.7706	7.3574	6.9223	6.6933	5.4150	5.1210	1.7744		4.2381	4.5891	2.5287	3.0867
H15	2.8009	2.1705	3.9768	2.6168	2.1392	1.0870	4.5226	3.7986	3.1544	2.6233	3.0650	2.5190	4.5891	4.2381		1.7458	2.4974	3.0528
H16	2.8009	2.1705	3.9768	2.6168	2.1392	1.0870	4.5226	3.7986	2.6233	3.1544	2.5190	3.0650	4.2381	4.5891	1.7458		3.0528	2.4974
H17	4.2455	2.8129	2.6923	2.0752	1.0913	2.1708	3.6532	4.9238	4.7945	4.4591	3.1364	2.5989	3.0867	2.5287	2.4974	3.0528		1.7656
H18	4.2455	2.8129	2.6923	2.0752	1.0913	2.1708	3.6532	4.9238	4.4591	4.7945	2.5989	3.1364	2.5287	3.0867	3.0528	2.4974	1.7656

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	112.555	C1	C2	H11	109.239
C1	C2	H12	109.239	C2	C1	H8	111.162
C2	C1	H9	111.018	C2	C1	H10	111.018
C2	C6	C5	112.649	C2	C6	H15	110.050
C2	C6	H16	110.050	C3	O4	C5	115.873
O4	C3	H7	106.950	O4	C3	H13	111.056
O4	C3	H14	111.056	O4	C5	C6	108.360
O4	C5	H17	109.469	O4	C5	H18	109.469
C5	C6	H15	108.527	C5	C6	H16	108.527
C6	C2	H11	109.571	C6	C2	H12	109.571
C6	C5	H17	110.767	C6	C5	H18	110.767
H7	C3	H13	109.340	H7	C3	H14	109.340
H8	C1	H9	107.863	H8	C1	H10	107.863
H9	C1	H10	107.764	H11	C2	H12	106.481
H13	C3	H14	109.055	H15	C6	H16	106.851
H17	C5	H18	107.995

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.460
2	C	-0.207
3	C	-0.218
4	O	-0.431
5	C	-0.054
6	C	-0.199
7	H	0.166
8	H	0.145
9	H	0.140
10	H	0.140
11	H	0.116
12	H	0.116
13	H	0.130
14	H	0.130
15	H	0.134
16	H	0.134
17	H	0.109
18	H	0.109

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

	x	y	z	Total
	1.408	-1.107	0.000	1.792
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.756	1.380	0.000
y	1.380	-35.213	0.000
z	0.000	0.000	-39.848

Traceless
	x	y	z
x	-5.225	1.380	0.000
y	1.380	6.089	0.000
z	0.000	0.000	-0.864

Polar
3z²-r²	-1.727
x²-y²	-7.542
xy	1.380
xz	0.000
yz	0.000

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

	x	y	z
x	8.713	1.048	0.000
y	1.048	9.660	0.000
z	0.000	0.000	7.846

<r²> (average value of r²) Å²

<r²>	244.030
(<r²>)^1/2	15.621

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

using model chemistry: HF/CEP-121G

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-121G

States and conformations

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