CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-270.252244
Energy at 298.15K	-270.265675
HF Energy	-269.673234
Nuclear repulsion energy	244.709974

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3029	28.06
2	A'	3155	3011	30.28
3	A'	3100	2959	22.58
4	A'	3081	2941	19.67
5	A'	3075	2935	15.77
6	A'	3036	2898	46.90
7	A'	3016	2879	28.17
8	A'	1630	1556	0.20
9	A'	1614	1541	8.34
10	A'	1607	1534	7.03
11	A'	1595	1523	1.40
12	A'	1589	1516	0.24
13	A'	1540	1470	3.98
14	A'	1493	1426	2.29
15	A'	1457	1391	37.35
16	A'	1431	1366	0.32
17	A'	1354	1292	0.30
18	A'	1224	1168	15.56
19	A'	1160	1108	1.78
20	A'	1104	1053	103.34
21	A'	1069	1020	0.45
22	A'	1014	968	0.24
23	A'	944	901	7.54
24	A'	888	848	10.44
25	A'	486	464	2.29
26	A'	378	360	3.11
27	A'	314	299	1.18
28	A'	136	129	1.80
29	A"	3160	3016	66.18
30	A"	3149	3005	3.41
31	A"	3110	2969	5.00
32	A"	3083	2943	60.28
33	A"	3050	2911	50.58
34	A"	1603	1530	6.74
35	A"	1590	1517	4.98
36	A"	1391	1327	0.09
37	A"	1376	1314	0.52
38	A"	1305	1246	0.13
39	A"	1234	1178	4.66
40	A"	1186	1132	0.29
41	A"	1016	970	0.02
42	A"	866	827	0.50
43	A"	774	739	4.03
44	A"	260	248	0.71
45	A"	238	228	2.95
46	A"	143	136	1.64
47	A"	111	106	2.44
48	A"	72	69	1.86

Unscaled Zero Point Vibrational Energy (zpe) 37188.1 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 35496.1 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 MP2/3-21G

A	B	C
0.52712	0.03929	0.03787

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

Geometric Data calculated at MP2/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.427	2.842	0.000
C2	1.433	1.292	0.000
C3	-1.537	-2.700	0.000
O4	-1.413	-1.238	0.000
C5	-0.004	-0.826	0.000
C6	0.000	0.709	0.000
H7	-2.608	-2.911	0.000
H8	2.448	3.238	0.000
H9	0.908	3.218	0.888
H10	0.908	3.218	-0.888
H11	1.972	0.927	0.885
H12	1.972	0.927	-0.885
H13	-1.075	-3.148	0.891
H14	-1.075	-3.148	-0.891
H15	-0.547	1.053	-0.885
H16	-0.547	1.053	0.885
H17	0.518	-1.212	-0.891
H18	0.518	-1.212	0.891

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5498	6.2844	4.9708	3.9370	2.5664	7.0269	1.0954	1.0956	1.0956	2.1782	2.1782	6.5523	6.5523	2.8065	2.8065	4.2492	4.2492
C2	1.5498		4.9757	3.8084	2.5596	1.5476	5.8310	2.1949	2.1854	2.1854	1.0980	1.0980	5.1771	5.1771	2.1819	2.1819	2.8114	2.8114
C3	6.2844	4.9757		1.4673	2.4211	3.7389	1.0915	7.1513	6.4643	6.4643	5.1239	5.1239	1.0994	1.0994	3.9812	3.9812	2.6884	2.6884
O4	4.9708	3.8084	1.4673		1.4686	2.4053	2.0562	5.9114	5.1021	5.1021	4.1150	4.1150	2.1349	2.1349	2.6046	2.6046	2.1267	2.1267
C5	3.9370	2.5596	2.4211	1.4686		1.5347	3.3362	4.7466	4.2398	4.2398	2.7860	2.7860	2.7082	2.7082	2.1472	2.1472	1.1019	1.1019
C6	2.5664	1.5476	3.7389	2.4053	1.5347		4.4615	3.5203	2.8127	2.8127	2.1726	2.1726	4.1017	4.1017	1.0960	1.0960	2.1797	2.1797
H7	7.0269	5.8310	1.0915	2.0562	3.3362	4.4615		7.9612	7.1217	7.1217	6.0413	6.0413	1.7886	1.7886	4.5554	4.5554	3.6672	3.6672
H8	1.0954	2.1949	7.1513	5.9114	4.7466	3.5203	7.9612		1.7782	1.7782	2.5197	2.5197	7.3480	7.3480	3.8111	3.8111	4.9324	4.9324
H9	1.0956	2.1854	6.4643	5.1021	4.2398	2.8127	7.1217	1.7782		1.7766	2.5260	3.0860	6.6678	6.9013	3.1538	2.6079	4.7903	4.4477
H10	1.0956	2.1854	6.4643	5.1021	4.2398	2.8127	7.1217	1.7782	1.7766		3.0860	2.5260	6.9013	6.6678	2.6079	3.1538	4.4477	4.7903
H11	2.1782	1.0980	5.1239	4.1150	2.7860	2.1726	6.0413	2.5197	2.5260	3.0860		1.7691	5.0890	5.3900	3.0809	2.5219	3.1379	2.5875
H12	2.1782	1.0980	5.1239	4.1150	2.7860	2.1726	6.0413	2.5197	3.0860	2.5260	1.7691		5.3900	5.0890	2.5219	3.0809	2.5875	3.1379
H13	6.5523	5.1771	1.0994	2.1349	2.7082	4.1017	1.7886	7.3480	6.6678	6.9013	5.0890	5.3900		1.7829	4.5920	4.2344	3.0758	2.5068
H14	6.5523	5.1771	1.0994	2.1349	2.7082	4.1017	1.7886	7.3480	6.9013	6.6678	5.3900	5.0890	1.7829		4.2344	4.5920	2.5068	3.0758
H15	2.8065	2.1819	3.9812	2.6046	2.1472	1.0960	4.5554	3.8111	3.1538	2.6079	3.0809	2.5219	4.5920	4.2344		1.7705	2.5030	3.0691
H16	2.8065	2.1819	3.9812	2.6046	2.1472	1.0960	4.5554	3.8111	2.6079	3.1538	2.5219	3.0809	4.2344	4.5920	1.7705		3.0691	2.5030
H17	4.2492	2.8114	2.6884	2.1267	1.1019	2.1797	3.6672	4.9324	4.7903	4.4477	3.1379	2.5875	3.0758	2.5068	2.5030	3.0691		1.7814
H18	4.2492	2.8114	2.6884	2.1267	1.1019	2.1797	3.6672	4.9324	4.4477	4.7903	2.5875	3.1379	2.5068	3.0758	3.0691	2.5030	1.7814

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	111.901	C1	C2	H11	109.515
C1	C2	H12	109.515	C2	C1	H8	110.979
C2	C1	H9	110.218	C2	C1	H10	110.218
C2	C6	C5	112.284	C2	C6	H15	110.077
C2	C6	H16	110.077	C3	O4	C5	111.111
O4	C3	H7	106.013	O4	C3	H13	111.768
O4	C3	H14	111.768	O4	C5	C6	106.413
O4	C5	H17	110.844	O4	C5	H18	110.844
C5	C6	H15	108.261	C5	C6	H16	108.261
C6	C2	H11	109.230	C6	C2	H12	109.230
C6	C5	H17	110.448	C6	C5	H18	110.448
H7	C3	H13	109.445	H7	C3	H14	109.445
H8	C1	H9	108.506	H8	C1	H10	108.506
H9	C1	H10	108.344	H11	C2	H12	107.340
H13	C3	H14	108.357	H15	C6	H16	107.747
H17	C5	H18	107.868

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.525	-0.290
2	C	-0.384	0.113
3	C	-0.270	0.007
4	O	-0.498	-0.388
5	C	-0.075	0.106
6	C	-0.385	-0.093
7	H	0.194	0.081
8	H	0.180	0.075
9	H	0.181	0.074
10	H	0.181	0.074
11	H	0.181	-0.010
12	H	0.181	-0.010
13	H	0.161	0.049
14	H	0.161	0.049
15	H	0.197	0.050
16	H	0.197	0.050
17	H	0.160	0.033
18	H	0.160	0.033

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

	x	y	z	Total
	1.107	-0.895	0.000	1.423
CHELPG
AIM
ESP	1.088	-0.917	0.000	1.423

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.419	1.203	0.000
y	1.203	-36.055	0.000
z	0.000	0.000	-40.580

Traceless
	x	y	z
x	-4.102	1.203	0.000
y	1.203	5.444	0.000
z	0.000	0.000	-1.343

Polar
3z²-r²	-2.686
x²-y²	-6.364
xy	1.203
xz	0.000
yz	0.000

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

	x	y	z
x	8.009	1.244	0.000
y	1.244	9.152	0.000
z	0.000	0.000	7.105

<r²> (average value of r²) Å²

<r²>	300.698
(<r²>)^1/2	17.341

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

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

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