CCCBDB calculation results Page

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

Energy calculated at LSDA/3-21G

	hartrees
Energy at 0K	-270.032131
Energy at 298.15K	-270.045441
Nuclear repulsion energy	247.877748

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3068	3018	18.94
2	A'	3065	3014	18.47
3	A'	2990	2941	25.77
4	A'	2980	2931	16.20
5	A'	2965	2916	10.04
6	A'	2889	2841	63.42
7	A'	2861	2814	35.05
8	A'	1532	1506	3.15
9	A'	1510	1486	8.79
10	A'	1505	1481	22.58
11	A'	1490	1465	3.26
12	A'	1483	1459	0.27
13	A'	1450	1426	1.39
14	A'	1397	1374	8.52
15	A'	1374	1351	27.50
16	A'	1349	1327	0.51
17	A'	1273	1252	5.73
18	A'	1174	1155	30.14
19	A'	1144	1125	84.30
20	A'	1116	1098	29.83
21	A'	1090	1072	0.38
22	A'	1045	1028	0.61
23	A'	951	935	15.78
24	A'	912	897	10.96
25	A'	477	469	2.17
26	A'	381	375	3.46
27	A'	306	301	1.23
28	A'	127	125	1.59
29	A"	3060	3009	36.87
30	A"	3041	2991	10.50
31	A"	2999	2950	2.87
32	A"	2925	2877	56.19
33	A"	2885	2838	65.56
34	A"	1499	1475	14.09
35	A"	1474	1450	13.41
36	A"	1310	1288	0.20
37	A"	1293	1272	0.28
38	A"	1227	1207	0.04
39	A"	1174	1154	4.26
40	A"	1129	1111	0.17
41	A"	959	943	0.51
42	A"	826	812	0.29
43	A"	753	741	9.10
44	A"	262	257	1.48
45	A"	248	244	1.18
46	A"	140	137	2.06
47	A"	105	103	2.14
48	A"	69	68	1.05

Unscaled Zero Point Vibrational Energy (zpe) 35640.1 cm^-1
Scaled (by 0.9836) Zero Point Vibrational Energy (zpe) 35055.6 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/3-21G

A	B	C
0.53267	0.04076	0.03929

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

Geometric Data calculated at LSDA/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.454	2.762	0.000
C2	1.424	1.241	0.000
C3	-1.530	-2.624	0.000
O4	-1.415	-1.198	0.000
C5	-0.037	-0.801	0.000
C6	0.000	0.707	0.000
H7	-2.606	-2.861	0.000
H8	2.486	3.152	0.000
H9	0.934	3.156	0.893
H10	0.934	3.156	-0.893
H11	1.959	0.852	0.890
H12	1.959	0.852	-0.890
H13	-1.059	-3.086	0.897
H14	-1.059	-3.086	-0.897
H15	-0.546	1.071	-0.891
H16	-0.546	1.071	0.891
H17	0.498	-1.199	-0.897
H18	0.498	-1.199	0.897

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5217	6.1573	4.8897	3.8626	2.5173	6.9355	1.1038	1.1056	1.1056	2.1673	2.1673	6.4279	6.4279	2.7663	2.7663	4.1722	4.1722
C2	1.5217		4.8645	3.7425	2.5108	1.5208	5.7504	2.1866	2.1695	2.1695	1.1089	1.1089	5.0685	5.0685	2.1692	2.1692	2.7592	2.7592
C3	6.1573	4.8645		1.4308	2.3562	3.6656	1.1019	7.0351	6.3469	6.3469	5.0049	5.0049	1.1139	1.1139	3.9267	3.9267	2.6361	2.6361
O4	4.8897	3.7425	1.4308		1.4339	2.3728	2.0458	5.8429	5.0274	5.0274	4.0470	4.0470	2.1207	2.1207	2.5881	2.5881	2.1129	2.1129
C5	3.8626	2.5108	2.3562	1.4339		1.5088	3.2930	4.6898	4.1717	4.1717	2.7403	2.7403	2.6588	2.6588	2.1357	2.1357	1.1174	1.1174
C6	2.5173	1.5208	3.6656	2.3728	1.5088		4.4185	3.4870	2.7694	2.7694	2.1568	2.1568	4.0390	4.0390	1.1070	1.1070	2.1645	2.1645
H7	6.9355	5.7504	1.1019	2.0458	3.2930	4.4185		7.8796	7.0385	7.0385	5.9515	5.9515	1.8030	1.8030	4.5279	4.5279	3.6338	3.6338
H8	1.1038	2.1866	7.0351	5.8429	4.6898	3.4870	7.8796		1.7905	1.7905	2.5220	2.5220	7.2308	7.2308	3.7841	3.7841	4.8669	4.8669
H9	1.1056	2.1695	6.3469	5.0274	4.1717	2.7694	7.0385	1.7905		1.7857	2.5222	3.0887	6.5529	6.7930	3.1180	2.5571	4.7288	4.3771
H10	1.1056	2.1695	6.3469	5.0274	4.1717	2.7694	7.0385	1.7905	1.7857		3.0887	2.5222	6.7930	6.5529	2.5571	3.1180	4.3771	4.7288
H11	2.1673	1.1089	5.0049	4.0470	2.7403	2.1568	5.9515	2.5220	2.5222	3.0887		1.7797	4.9614	5.2734	3.0820	2.5153	3.0874	2.5180
H12	2.1673	1.1089	5.0049	4.0470	2.7403	2.1568	5.9515	2.5220	3.0887	2.5222	1.7797		5.2734	4.9614	2.5153	3.0820	2.5180	3.0874
H13	6.4279	5.0685	1.1139	2.1207	2.6588	4.0390	1.8030	7.2308	6.5529	6.7930	4.9614	5.2734		1.7944	4.5549	4.1891	3.0337	2.4465
H14	6.4279	5.0685	1.1139	2.1207	2.6588	4.0390	1.8030	7.2308	6.7930	6.5529	5.2734	4.9614	1.7944		4.1891	4.5549	2.4465	3.0337
H15	2.7663	2.1692	3.9267	2.5881	2.1357	1.1070	4.5279	3.7841	3.1180	2.5571	3.0820	2.5153	4.5549	4.1891		1.7823	2.4993	3.0729
H16	2.7663	2.1692	3.9267	2.5881	2.1357	1.1070	4.5279	3.7841	2.5571	3.1180	2.5153	3.0820	4.1891	4.5549	1.7823		3.0729	2.4993
H17	4.1722	2.7592	2.6361	2.1129	1.1174	2.1645	3.6338	4.8669	4.7288	4.3771	3.0874	2.5180	3.0337	2.4465	2.4993	3.0729		1.7935
H18	4.1722	2.7592	2.6361	2.1129	1.1174	2.1645	3.6338	4.8669	4.3771	4.7288	2.5180	3.0874	2.4465	3.0337	3.0729	2.4993	1.7935

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	111.655	C1	C2	H11	109.957
C1	C2	H12	109.957	C2	C1	H8	111.794
C2	C1	H9	110.328	C2	C1	H10	110.328
C2	C6	C5	111.942	C2	C6	H15	110.280
C2	C6	H16	110.280	C3	O4	C5	110.673
O4	C3	H7	107.037	O4	C3	H13	112.300
O4	C3	H14	112.300	O4	C5	C6	107.453
O4	C5	H17	111.212	O4	C5	H18	111.212
C5	C6	H15	108.489	C5	C6	H16	108.489
C6	C2	H11	109.203	C6	C2	H12	109.203
C6	C5	H17	110.124	C6	C5	H18	110.124
H7	C3	H13	108.914	H7	C3	H14	108.914
H8	C1	H9	108.270	H8	C1	H10	108.270
H9	C1	H10	107.727	H11	C2	H12	106.738
H13	C3	H14	107.303	H15	C6	H16	107.217
H17	C5	H18	106.740

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.623
2	C	-0.435
3	C	-0.407
4	O	-0.429
5	C	-0.166
6	C	-0.432
7	H	0.230
8	H	0.212
9	H	0.213
10	H	0.213
11	H	0.210
12	H	0.210
13	H	0.193
14	H	0.193
15	H	0.223
16	H	0.223
17	H	0.186
18	H	0.186

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

	x	y	z	Total
	0.957	-0.712	0.000	1.193
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.984	1.354	0.000
y	1.354	-35.512	0.000
z	0.000	0.000	-39.628

Traceless
	x	y	z
x	-3.414	1.354	0.000
y	1.354	4.794	0.000
z	0.000	0.000	-1.380

Polar
3z²-r²	-2.760
x²-y²	-5.472
xy	1.354
xz	0.000
yz	0.000

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

	x	y	z
x	8.399	1.347	0.000
y	1.347	9.690	0.000
z	0.000	0.000	7.439

<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/3-21G

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/3-21G

States and conformations

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