CCCBDB calculation results Page

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

Energy calculated at B1B95/CEP-31G

	hartrees
Energy at 0K	-51.267339
Energy at 298.15K	-51.280482
Nuclear repulsion energy	141.714309

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 B1B95/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3043	46.91
2	A'	3154	3020	68.99
3	A'	3083	2952	44.28
4	A'	3059	2929	22.84
5	A'	3054	2924	66.28
6	A'	3010	2882	114.35
7	A'	2995	2867	55.22
8	A'	1531	1466	6.13
9	A'	1516	1452	10.56
10	A'	1505	1441	10.13
11	A'	1502	1438	3.36
12	A'	1499	1436	1.34
13	A'	1475	1412	1.17
14	A'	1429	1369	17.44
15	A'	1422	1361	12.88
16	A'	1384	1325	0.72
17	A'	1300	1245	2.46
18	A'	1204	1153	28.65
19	A'	1158	1109	66.80
20	A'	1128	1080	42.79
21	A'	1109	1062	1.36
22	A'	1060	1015	1.37
23	A'	946	906	13.05
24	A'	910	872	14.03
25	A'	464	444	1.92
26	A'	369	354	3.73
27	A'	295	283	1.51
28	A'	128	122	2.15
29	A"	3158	3024	165.35
30	A"	3146	3012	8.07
31	A"	3100	2968	9.69
32	A"	3083	2952	89.95
33	A"	3045	2915	79.04
34	A"	1505	1441	11.55
35	A"	1491	1428	11.07
36	A"	1309	1254	0.00
37	A"	1300	1244	0.07
38	A"	1237	1185	1.19
39	A"	1176	1126	5.38
40	A"	1149	1100	0.09
41	A"	952	912	0.24
42	A"	813	778	0.27
43	A"	744	713	8.96
44	A"	235	225	0.53
45	A"	214	205	4.02
46	A"	130	125	2.74
47	A"	91	87	3.97
48	A"	70	67	1.85

Unscaled Zero Point Vibrational Energy (zpe) 36407.6 cm^-1
Scaled (by 0.9575) Zero Point Vibrational Energy (zpe) 34860.3 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 B1B95/CEP-31G

A	B	C
0.53375	0.03920	0.03783

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

Geometric Data calculated at B1B95/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.464	2.825	0.000
C2	1.442	1.279	0.000
C3	-1.561	-2.682	0.000
O4	-1.415	-1.245	0.000
C5	-0.027	-0.817	0.000
C6	0.000	0.717	0.000
H7	-2.638	-2.893	0.000
H8	2.494	3.216	0.000
H9	0.949	3.224	0.890
H10	0.949	3.224	-0.890
H11	1.987	0.902	0.885
H12	1.987	0.902	-0.885
H13	-1.101	-3.135	0.900
H14	-1.101	-3.135	-0.900
H15	-0.548	1.080	-0.886
H16	-0.548	1.080	0.886
H17	0.492	-1.217	-0.896
H18	0.492	-1.217	0.896

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5465	6.2828	4.9851	3.9353	2.5662	7.0372	1.1022	1.1032	1.1032	2.1805	2.1805	6.5507	6.5507	2.8067	2.8067	4.2525	4.2525
C2	1.5465		4.9705	3.8120	2.5596	1.5478	5.8356	2.2047	2.1957	2.1957	1.1053	1.1053	5.1730	5.1730	2.1877	2.1877	2.8167	2.8167
C3	6.2828	4.9705		1.4439	2.4146	3.7403	1.0975	7.1577	6.4785	6.4785	5.1201	5.1201	1.1080	1.1080	3.9950	3.9950	2.6766	2.6766
O4	4.9851	3.8120	1.4439		1.4517	2.4191	2.0525	5.9315	5.1335	5.1335	4.1186	4.1186	2.1166	2.1166	2.6347	2.6347	2.1066	2.1066
C5	3.9353	2.5596	2.4146	1.4517		1.5344	3.3357	4.7565	4.2515	4.2515	2.7920	2.7920	2.7087	2.7087	2.1571	2.1571	1.1103	1.1103
C6	2.5662	1.5478	3.7403	2.4191	1.5344		4.4715	3.5307	2.8244	2.8244	2.1828	2.1828	4.1065	4.1065	1.1030	1.1030	2.1875	2.1875
H7	7.0372	5.8356	1.0975	2.0525	3.3357	4.4715		7.9791	7.1469	7.1469	6.0479	6.0479	1.7978	1.7978	4.5757	4.5757	3.6620	3.6620
H8	1.1022	2.2047	7.1577	5.9315	4.7565	3.5307	7.9791		1.7834	1.7834	2.5292	2.5292	7.3536	7.3536	3.8215	3.8215	4.9461	4.9461
H9	1.1032	2.1957	6.4785	5.1335	4.2515	2.8244	7.1469	1.7834		1.7805	2.5433	3.1018	6.6814	6.9171	3.1612	2.6150	4.8085	4.4642
H10	1.1032	2.1957	6.4785	5.1335	4.2515	2.8244	7.1469	1.7834	1.7805		3.1018	2.5433	6.9171	6.6814	2.6150	3.1612	4.4642	4.8085
H11	2.1805	1.1053	5.1201	4.1186	2.7920	2.1828	6.0479	2.5292	2.5433	3.1018		1.7707	5.0826	5.3870	3.0973	2.5409	3.1462	2.5931
H12	2.1805	1.1053	5.1201	4.1186	2.7920	2.1828	6.0479	2.5292	3.1018	2.5433	1.7707		5.3870	5.0826	2.5409	3.0973	2.5931	3.1462
H13	6.5507	5.1730	1.1080	2.1166	2.7087	4.1065	1.7978	7.3536	6.6814	6.9171	5.0826	5.3870		1.7999	4.6110	4.2511	3.0731	2.4934
H14	6.5507	5.1730	1.1080	2.1166	2.7087	4.1065	1.7978	7.3536	6.9171	6.6814	5.3870	5.0826	1.7999		4.2511	4.6110	2.4934	3.0731
H15	2.8067	2.1877	3.9950	2.6347	2.1571	1.1030	4.5757	3.8215	3.1612	2.6150	3.0973	2.5409	4.6110	4.2511		1.7717	2.5210	3.0873
H16	2.8067	2.1877	3.9950	2.6347	2.1571	1.1030	4.5757	3.8215	2.6150	3.1612	2.5409	3.0973	4.2511	4.6110	1.7717		3.0873	2.5210
H17	4.2525	2.8167	2.6766	2.1066	1.1103	2.1875	3.6620	4.9461	4.8085	4.4642	3.1462	2.5931	3.0731	2.4934	2.5210	3.0873		1.7927
H18	4.2525	2.8167	2.6766	2.1066	1.1103	2.1875	3.6620	4.9461	4.4642	4.8085	2.5931	3.1462	2.4934	3.0731	3.0873	2.5210	1.7927

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	112.055	C1	C2	H11	109.498
C1	C2	H12	109.498	C2	C1	H8	111.583
C2	C1	H9	110.812	C2	C1	H10	110.812
C2	C6	C5	112.289	C2	C6	H15	110.109
C2	C6	H16	110.109	C3	O4	C5	112.998
O4	C3	H7	106.939	O4	C3	H13	111.407
O4	C3	H14	111.407	O4	C5	C6	108.186
O4	C5	H17	109.907	O4	C5	H18	109.907
C5	C6	H15	108.652	C5	C6	H16	108.652
C6	C2	H11	109.591	C6	C2	H12	109.591
C6	C5	H17	110.590	C6	C5	H18	110.590
H7	C3	H13	109.202	H7	C3	H14	109.202
H8	C1	H9	107.934	H8	C1	H10	107.934
H9	C1	H10	107.610	H11	C2	H12	106.449
H13	C3	H14	108.636	H15	C6	H16	106.862
H17	C5	H18	107.663

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.388
2	C	-0.218
3	C	-0.337
4	O	-0.237
5	C	-0.284
6	C	-0.131
7	H	0.211
8	H	0.162
9	H	0.125
10	H	0.125
11	H	0.108
12	H	0.108
13	H	0.140
14	H	0.140
15	H	0.124
16	H	0.124
17	H	0.114
18	H	0.114

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

	x	y	z	Total
	1.436	-1.082	0.000	1.797
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.652	1.119	0.000
y	1.119	-34.139	0.000
z	0.000	0.000	-38.519

Traceless
	x	y	z
x	-5.323	1.119	0.000
y	1.119	5.946	0.000
z	0.000	0.000	-0.623

Polar
3z²-r²	-1.247
x²-y²	-7.512
xy	1.119
xz	0.000
yz	0.000

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

	x	y	z
x	8.085	1.309	0.000
y	1.309	9.516	0.000
z	0.000	0.000	7.029

<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: B1B95/CEP-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: B1B95/CEP-31G

States and conformations

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