CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G*

	hartrees
Energy at 0K	-271.504689
Energy at 298.15K	-271.517956
Nuclear repulsion energy	250.053456

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 LSDA/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3075	3017	18.80
2	A'	3074	3017	26.42
3	A'	2984	2929	33.01
4	A'	2977	2921	26.89
5	A'	2960	2905	10.75
6	A'	2895	2841	74.56
7	A'	2856	2803	43.19
8	A'	1496	1468	2.73
9	A'	1473	1445	4.39
10	A'	1465	1438	17.47
11	A'	1455	1427	0.66
12	A'	1448	1421	0.06
13	A'	1436	1409	1.48
14	A'	1395	1369	30.25
15	A'	1374	1349	2.90
16	A'	1345	1320	5.13
17	A'	1250	1226	41.52
18	A'	1225	1202	127.41
19	A'	1188	1165	14.54
20	A'	1123	1102	5.21
21	A'	1089	1068	0.76
22	A'	1065	1045	3.66
23	A'	1013	994	22.39
24	A'	904	888	6.53
25	A'	483	474	1.17
26	A'	385	378	2.99
27	A'	308	302	0.78
28	A'	129	127	0.87
29	A"	3062	3005	31.95
30	A"	3027	2971	29.83
31	A"	2995	2939	3.70
32	A"	2937	2882	53.73
33	A"	2880	2826	73.22
34	A"	1457	1430	11.01
35	A"	1438	1411	10.06
36	A"	1279	1255	0.09
37	A"	1264	1240	0.00
38	A"	1214	1192	2.60
39	A"	1173	1151	4.91
40	A"	1144	1123	0.07
41	A"	923	906	0.13
42	A"	795	780	0.48
43	A"	735	721	5.61
44	A"	261	256	1.66
45	A"	245	240	0.74
46	A"	143	141	1.58
47	A"	102	100	1.27
48	A"	74	73	0.53

Unscaled Zero Point Vibrational Energy (zpe) 35508.7 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 34844.7 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 LSDA/6-31G*

A	B	C
0.54726	0.04130	0.03985

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

Geometric Data calculated at LSDA/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.494	2.725	0.000
C2	1.423	1.215	0.000
C3	-1.536	-2.574	0.000
O4	-1.416	-1.189	0.000
C5	-0.078	-0.796	0.000
C6	0.000	0.705	0.000
H7	-2.610	-2.823	0.000
H8	2.535	3.091	0.000
H9	0.990	3.144	0.889
H10	0.990	3.144	-0.889
H11	1.958	0.812	0.884
H12	1.958	0.812	-0.884
H13	-1.063	-3.033	0.898
H14	-1.063	-3.033	-0.898
H15	-0.543	1.088	-0.886
H16	-0.543	1.088	0.886
H17	0.451	-1.211	-0.893
H18	0.451	-1.211	0.893

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5112	6.1045	4.8777	3.8553	2.5127	6.9009	1.1031	1.1049	1.1049	2.1569	2.1569	6.3633	6.3633	2.7597	2.7597	4.1685	4.1685
C2	1.5112		4.8081	3.7207	2.5090	1.5119	5.7072	2.1804	2.1678	2.1678	1.1085	1.1085	5.0029	5.0029	2.1604	2.1604	2.7621	2.7621
C3	6.1045	4.8081		1.3901	2.3004	3.6210	1.1022	6.9763	6.3148	6.3148	4.9457	4.9457	1.1142	1.1142	3.8964	3.8964	2.5705	2.5705
O4	4.8777	3.7207	1.3901		1.3954	2.3650	2.0232	5.8251	5.0362	5.0362	4.0215	4.0215	2.0808	2.0808	2.5947	2.5947	2.0705	2.0705
C5	3.8553	2.5090	2.3004	1.3954		1.5022	3.2440	4.6829	4.1777	4.1777	2.7403	2.7403	2.6042	2.6042	2.1327	2.1327	1.1184	1.1184
C6	2.5127	1.5119	3.6210	2.3650	1.5022		4.3881	3.4813	2.7791	2.7791	2.1506	2.1506	3.9879	3.9879	1.1075	1.1075	2.1614	2.1614
H7	6.9009	5.7072	1.1022	2.0232	3.2440	4.3881		7.8385	7.0257	7.0257	5.9044	5.9044	1.8017	1.8017	4.5111	4.5111	3.5733	3.5733
H8	1.1031	2.1804	6.9763	5.8251	4.6829	3.4813	7.8385		1.7830	1.7830	2.5109	2.5109	7.1586	7.1586	3.7778	3.7778	4.8627	4.8627
H9	1.1049	2.1678	6.3148	5.0362	4.1777	2.7791	7.0257	1.7830		1.7784	2.5245	3.0848	6.5091	6.7501	3.1195	2.5653	4.7368	4.3886
H10	1.1049	2.1678	6.3148	5.0362	4.1777	2.7791	7.0257	1.7830	1.7784		3.0848	2.5245	6.7501	6.5091	2.5653	3.1195	4.3886	4.7368
H11	2.1569	1.1085	4.9457	4.0215	2.7403	2.1506	5.9044	2.5109	2.5245	3.0848		1.7671	4.8895	5.2041	3.0759	2.5160	3.0858	2.5227
H12	2.1569	1.1085	4.9457	4.0215	2.7403	2.1506	5.9044	2.5109	3.0848	2.5245	1.7671		5.2041	4.8895	2.5160	3.0759	2.5227	3.0858
H13	6.3633	5.0029	1.1142	2.0808	2.6042	3.9879	1.8017	7.1586	6.5091	6.7501	4.8895	5.2041		1.7966	4.5201	4.1531	2.9699	2.3685
H14	6.3633	5.0029	1.1142	2.0808	2.6042	3.9879	1.8017	7.1586	6.7501	6.5091	5.2041	4.8895	1.7966		4.1531	4.5201	2.3685	2.9699
H15	2.7597	2.1604	3.8964	2.5947	2.1327	1.1075	4.5111	3.7778	3.1195	2.5653	3.0759	2.5160	4.5201	4.1531		1.7717	2.5048	3.0724
H16	2.7597	2.1604	3.8964	2.5947	2.1327	1.1075	4.5111	3.7778	2.5653	3.1195	2.5160	3.0759	4.1531	4.5201	1.7717		3.0724	2.5048
H17	4.1685	2.7621	2.5705	2.0705	1.1184	2.1614	3.5733	4.8627	4.7368	4.3886	3.0858	2.5227	2.9699	2.3685	2.5048	3.0724		1.7870
H18	4.1685	2.7621	2.5705	2.0705	1.1184	2.1614	3.5733	4.8627	4.3886	4.7368	2.5227	3.0858	2.3685	2.9699	3.0724	2.5048	1.7870

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	112.441	C1	C2	H11	109.886
C1	C2	H12	109.886	C2	C1	H8	112.087
C2	C1	H9	110.964	C2	C1	H10	110.964
C2	C6	C5	112.702	C2	C6	H15	110.171
C2	C6	H16	110.171	C3	O4	C5	111.346
O4	C3	H7	107.981	O4	C3	H13	111.907
O4	C3	H14	111.907	O4	C5	C6	109.358
O4	C5	H17	110.420	O4	C5	H18	110.420
C5	C6	H15	108.674	C5	C6	H16	108.674
C6	C2	H11	109.348	C6	C2	H12	109.348
C6	C5	H17	110.278	C6	C5	H18	110.278
H7	C3	H13	108.756	H7	C3	H14	108.756
H8	C1	H9	107.715	H8	C1	H10	107.715
H9	C1	H10	107.186	H11	C2	H12	105.708
H13	C3	H14	107.456	H15	C6	H16	106.224
H17	C5	H18	106.053

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.531
2	C	-0.313
3	C	-0.312
4	O	-0.376
5	C	-0.097
6	C	-0.324
7	H	0.187
8	H	0.174
9	H	0.174
10	H	0.174
11	H	0.162
12	H	0.162
13	H	0.153
14	H	0.153
15	H	0.172
16	H	0.172
17	H	0.136
18	H	0.136

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

	x	y	z	Total
	0.841	-0.537	0.000	0.997
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.813	1.238	0.000
y	1.238	-36.465	0.000
z	0.000	0.000	-39.505

Traceless
	x	y	z
x	-2.828	1.238	0.000
y	1.238	3.694	0.000
z	0.000	0.000	-0.866

Polar
3z²-r²	-1.731
x²-y²	-4.348
xy	1.238
xz	0.000
yz	0.000

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

	x	y	z
x	8.955	1.337	0.000
y	1.337	10.205	0.000
z	0.000	0.000	7.989

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/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: LSDA/6-31G*

States and conformations

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