CCCBDB calculation results Page

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

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-269.583928
Energy at 298.15K	-269.596894
Nuclear repulsion energy	243.169279

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 B3LYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3479	3105	2.44
2	A'	3430	3061	2.55
3	A'	3345	2985	6.13
4	A'	3334	2975	1.82
5	A'	3311	2954	2.93
6	A'	3229	2882	14.38
7	A'	3218	2872	18.66
8	A'	1700	1517	2.36
9	A'	1690	1508	0.91
10	A'	1679	1498	3.11
11	A'	1675	1495	2.24
12	A'	1665	1486	1.16
13	A'	1592	1421	5.89
14	A'	1579	1409	0.30
15	A'	1542	1376	16.26
16	A'	1497	1336	9.94
17	A'	1395	1245	17.53
18	A'	1277	1140	6.36
19	A'	1203	1074	2.69
20	A'	1202	1073	21.51
21	A'	1140	1017	0.90
22	A'	1103	985	0.14
23	A'	1025	915	1.92
24	A'	974	869	4.07
25	A'	515	460	0.73
26	A'	378	337	0.88
27	A'	330	295	0.25
28	A'	141	126	0.68
29	A"	3481	3107	4.18
30	A"	3455	3083	4.66
31	A"	3436	3066	0.54
32	A"	3356	2995	13.31
33	A"	3327	2969	20.03
34	A"	1688	1507	3.56
35	A"	1650	1472	3.78
36	A"	1427	1274	0.01
37	A"	1402	1251	0.01
38	A"	1338	1194	0.03
39	A"	1234	1101	5.14
40	A"	1182	1054	0.82
41	A"	1028	918	0.07
42	A"	872	778	0.77
43	A"	789	704	5.84
44	A"	249	222	1.68
45	A"	230	205	0.03
46	A"	141	126	0.78
47	A"	90	81	2.00
48	A"	70	63	0.13

Unscaled Zero Point Vibrational Energy (zpe) 39546.4 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 35291.2 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 B3LYP/STO-3G

A	B	C
0.51401	0.03891	0.03747

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.564	2.795	0.000
C2	1.476	1.242	0.000
C3	-1.573	-2.664	0.000
O4	-1.508	-1.196	0.000
C5	-0.080	-0.824	0.000
C6	0.000	0.735	0.000
H7	-2.646	-2.934	0.000
H8	2.615	3.123	0.000
H9	1.071	3.212	0.892
H10	1.071	3.212	-0.892
H11	1.997	0.846	0.889
H12	1.997	0.846	-0.889
H13	-1.095	-3.111	0.899
H14	-1.095	-3.111	-0.899
H15	-0.527	1.120	-0.890
H16	-0.527	1.120	0.890
H17	0.442	-1.231	-0.898
H18	0.442	-1.231	0.898

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5557	6.2965	5.0367	3.9756	2.5867	7.1100	1.1009	1.1007	1.1007	2.1861	2.1861	6.5397	6.5397	2.8233	2.8233	4.2748	4.2748
C2	1.5557		4.9553	3.8532	2.5869	1.5605	5.8679	2.1987	2.2000	2.2000	1.1041	1.1041	5.1352	5.1352	2.1950	2.1950	2.8266	2.8266
C3	6.2965	4.9553		1.4691	2.3692	3.7454	1.1065	7.1434	6.5053	6.5053	5.0848	5.0848	1.1128	1.1128	4.0255	4.0255	2.6309	2.6309
O4	5.0367	3.8532	1.4691		1.4750	2.4501	2.0775	5.9708	5.1848	5.1848	4.1525	4.1525	2.1557	2.1557	2.6682	2.6682	2.1467	2.1467
C5	3.9756	2.5869	2.3692	1.4750		1.5614	3.3219	4.7795	4.2913	4.2913	2.8098	2.8098	2.6588	2.6588	2.1843	2.1843	1.1153	1.1153
C6	2.5867	1.5605	3.7454	2.4501	1.5614		4.5238	3.5411	2.8425	2.8425	2.1887	2.1887	4.0991	4.0991	1.1036	1.1036	2.2057	2.2057
H7	7.1100	5.8679	1.1065	2.0775	3.3219	4.5238		8.0228	7.2384	7.2384	6.0529	6.0529	1.8021	1.8021	4.6603	4.6603	3.6394	3.6394
H8	1.1009	2.1987	7.1434	5.9708	4.7795	3.5411	8.0228		1.7849	1.7849	2.5213	2.5213	7.3100	7.3100	3.8308	3.8308	4.9477	4.9477
H9	1.1007	2.2000	6.5053	5.1848	4.2913	2.8425	7.2384	1.7849		1.7836	2.5410	3.1029	6.6844	6.9202	3.1793	2.6330	4.8309	4.4873
H10	1.1007	2.2000	6.5053	5.1848	4.2913	2.8425	7.2384	1.7849	1.7836		3.1029	2.5410	6.9202	6.6844	2.6330	3.1793	4.4873	4.8309
H11	2.1861	1.1041	5.0848	4.1525	2.8098	2.1887	6.0529	2.5213	2.5410	3.1029		1.7781	5.0218	5.3308	3.1001	2.5387	3.1499	2.5941
H12	2.1861	1.1041	5.0848	4.1525	2.8098	2.1887	6.0529	2.5213	3.1029	2.5410	1.7781		5.3308	5.0218	2.5387	3.1001	2.5941	3.1499
H13	6.5397	5.1352	1.1128	2.1557	2.6588	4.0991	1.8021	7.3100	6.6844	6.9202	5.0218	5.3308		1.7989	4.6291	4.2692	3.0214	2.4288
H14	6.5397	5.1352	1.1128	2.1557	2.6588	4.0991	1.8021	7.3100	6.9202	6.6844	5.3308	5.0218	1.7989		4.2692	4.6291	2.4288	3.0214
H15	2.8233	2.1950	4.0255	2.6682	2.1843	1.1036	4.6603	3.8308	3.1793	2.6330	3.1001	2.5387	4.6291	4.2692		1.7802	2.5424	3.1081
H16	2.8233	2.1950	4.0255	2.6682	2.1843	1.1036	4.6603	3.8308	2.6330	3.1793	2.5387	3.1001	4.2692	4.6291	1.7802		3.1081	2.5424
H17	4.2748	2.8266	2.6309	2.1467	1.1153	2.2057	3.6394	4.9477	4.8309	4.4873	3.1499	2.5941	3.0214	2.4288	2.5424	3.1081		1.7955
H18	4.2748	2.8266	2.6309	2.1467	1.1153	2.2057	3.6394	4.9477	4.4873	4.8309	2.5941	3.1499	2.4288	3.0214	3.1081	2.5424	1.7955

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	112.211	C1	C2	H11	109.373
C1	C2	H12	109.373	C2	C1	H8	110.544
C2	C1	H9	110.656	C2	C1	H10	110.656
C2	C6	C5	111.916	C2	C6	H15	109.766
C2	C6	H16	109.766	C3	O4	C5	107.172
O4	C3	H7	106.692	O4	C3	H13	112.489
O4	C3	H14	112.489	O4	C5	C6	107.561
O4	C5	H17	111.180	O4	C5	H18	111.180
C5	C6	H15	108.885	C5	C6	H16	108.885
C6	C2	H11	109.251	C6	C2	H12	109.251
C6	C5	H17	109.863	C6	C5	H18	109.863
H7	C3	H13	108.593	H7	C3	H14	108.593
H8	C1	H9	108.332	H8	C1	H10	108.332
H9	C1	H10	108.235	H11	C2	H12	107.256
H13	C3	H14	107.863	H15	C6	H16	107.514
H17	C5	H18	107.202

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.218
2	C	-0.128
3	C	-0.128
4	O	-0.190
5	C	-0.042
6	C	-0.134
7	H	0.081
8	H	0.072
9	H	0.072
10	H	0.072
11	H	0.068
12	H	0.068
13	H	0.067
14	H	0.067
15	H	0.074
16	H	0.074
17	H	0.061
18	H	0.061

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

	x	y	z	Total
	0.976	-0.549	0.000	1.119
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.552	0.356	0.000
y	0.356	-34.162	0.000
z	0.000	0.000	-36.642

Traceless
	x	y	z
x	-3.150	0.356	0.000
y	0.356	3.435	0.000
z	0.000	0.000	-0.285

Polar
3z²-r²	-0.569
x²-y²	-4.390
xy	0.356
xz	0.000
yz	0.000

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

	x	y	z
x	4.776	0.990	0.000
y	0.990	5.528	0.000
z	0.000	0.000	3.923

<r²> (average value of r²) Å²

<r²>	301.844
(<r²>)^1/2	17.374

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

using model chemistry: B3LYP/STO-3G

States and conformations

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

using model chemistry: B3LYP/STO-3G

States and conformations

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