CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-272.871180
Energy at 298.15K	-272.884509
Nuclear repulsion energy	248.350282

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3009	34.71
2	A'	3131	2996	38.07
3	A'	3056	2924	52.48
4	A'	3051	2919	17.60
5	A'	3036	2905	22.81
6	A'	2990	2860	81.87
7	A'	2962	2834	38.34
8	A'	1558	1490	0.92
9	A'	1536	1469	3.18
10	A'	1530	1464	13.14
11	A'	1521	1455	0.36
12	A'	1515	1449	0.19
13	A'	1500	1435	0.39
14	A'	1447	1384	34.03
15	A'	1435	1373	2.82
16	A'	1402	1341	1.42
17	A'	1305	1249	2.24
18	A'	1240	1186	57.51
19	A'	1193	1141	136.03
20	A'	1143	1094	9.98
21	A'	1089	1042	0.78
22	A'	1053	1007	2.15
23	A'	1004	961	21.25
24	A'	917	878	6.31
25	A'	489	468	1.17
26	A'	383	367	2.83
27	A'	312	299	0.75
28	A'	137	131	0.93
29	A"	3127	2992	60.64
30	A"	3103	2969	34.00
31	A"	3068	2935	6.16
32	A"	3035	2904	68.40
33	A"	2992	2862	67.93
34	A"	1524	1458	7.38
35	A"	1510	1445	5.91
36	A"	1337	1279	0.04
37	A"	1325	1268	0.00
38	A"	1265	1210	2.35
39	A"	1212	1159	5.74
40	A"	1183	1132	0.04
41	A"	962	920	0.00
42	A"	821	786	0.66
43	A"	749	717	3.66
44	A"	252	241	1.02
45	A"	234	224	2.29
46	A"	138	132	1.48
47	A"	101	97	1.30
48	A"	73	70	1.01

Unscaled Zero Point Vibrational Energy (zpe) 36545.4 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 34963.0 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 B3PW91/6-31G*

A	B	C
0.54944	0.04034	0.03895

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.485	2.772	0.000
C2	1.430	1.246	0.000
C3	-1.553	-2.613	0.000
O4	-1.409	-1.217	0.000
C5	-0.058	-0.814	0.000
C6	0.000	0.704	0.000
H7	-2.624	-2.831	0.000
H8	2.519	3.135	0.000
H9	0.986	3.186	0.884
H10	0.986	3.186	-0.884
H11	1.967	0.861	0.878
H12	1.967	0.861	-0.878
H13	-1.097	-3.074	0.893
H14	-1.097	-3.074	-0.893
H15	-0.543	1.074	-0.880
H16	-0.543	1.074	0.880
H17	0.463	-1.218	-0.887
H18	0.463	-1.218	0.887

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5271	6.1833	4.9287	3.9038	2.5460	6.9485	1.0958	1.0967	1.0967	2.1577	2.1577	6.4530	6.4530	2.7879	2.7879	4.2137	4.2137
C2	1.5271		4.8776	3.7585	2.5408	1.5289	5.7495	2.1806	2.1778	2.1778	1.0994	1.0994	5.0836	5.0836	2.1669	2.1669	2.7919	2.7919
C3	6.1833	4.8776		1.4036	2.3395	3.6630	1.0936	7.0445	6.3924	6.3924	5.0235	5.0235	1.1030	1.1030	3.9230	3.9230	2.6070	2.6070
O4	4.9287	3.7585	1.4036		1.4100	2.3827	2.0201	5.8628	5.0900	5.0900	4.0610	4.0610	2.0837	2.0837	2.6025	2.6025	2.0715	2.0715
C5	3.9038	2.5408	2.3395	1.4100		1.5190	3.2642	4.7153	4.2274	4.2274	2.7711	2.7711	2.6429	2.6429	2.1383	2.1383	1.1056	1.1056
C6	2.5460	1.5289	3.6630	2.3827	1.5190		4.4027	3.5007	2.8133	2.8133	2.1602	2.1602	4.0342	4.0342	1.0981	1.0981	2.1673	2.1673
H7	6.9485	5.7495	1.0936	2.0201	3.2642	4.4027		7.8770	7.0726	7.0726	5.9571	5.9571	1.7859	1.7859	4.5113	4.5113	3.5943	3.5943
H8	1.0958	2.1806	7.0445	5.8628	4.7153	3.5007	7.8770		1.7706	1.7706	2.4993	2.4993	7.2405	7.2405	3.7947	3.7947	4.8955	4.8955
H9	1.0967	2.1778	6.3924	5.0900	4.2274	2.8133	7.0726	1.7706		1.7688	2.5236	3.0782	6.5976	6.8327	3.1484	2.6077	4.7761	4.4353
H10	1.0967	2.1778	6.3924	5.0900	4.2274	2.8133	7.0726	1.7706	1.7688		3.0782	2.5236	6.8327	6.5976	2.6077	3.1484	4.4353	4.7761
H11	2.1577	1.0994	5.0235	4.0610	2.7711	2.1602	5.9571	2.4993	2.5236	3.0782		1.7564	4.9875	5.2926	3.0723	2.5196	3.1152	2.5666
H12	2.1577	1.0994	5.0235	4.0610	2.7711	2.1602	5.9571	2.4993	3.0782	2.5236	1.7564		5.2926	4.9875	2.5196	3.0723	2.5666	3.1152
H13	6.4530	5.0836	1.1030	2.0837	2.6429	4.0342	1.7859	7.2405	6.5976	6.8327	4.9875	5.2926		1.7852	4.5446	4.1847	3.0075	2.4242
H14	6.4530	5.0836	1.1030	2.0837	2.6429	4.0342	1.7859	7.2405	6.8327	6.5976	5.2926	4.9875	1.7852		4.1847	4.5446	2.4242	3.0075
H15	2.7879	2.1669	3.9230	2.6025	2.1383	1.0981	4.5113	3.7947	3.1484	2.6077	3.0723	2.5196	4.5446	4.1847		1.7597	2.5031	3.0640
H16	2.7879	2.1669	3.9230	2.6025	2.1383	1.0981	4.5113	3.7947	2.6077	3.1484	2.5196	3.0723	4.1847	4.5446	1.7597		3.0640	2.5031
H17	4.2137	2.7919	2.6070	2.0715	1.1056	2.1673	3.5943	4.8955	4.7761	4.4353	3.1152	2.5666	3.0075	2.4242	2.5031	3.0640		1.7747
H18	4.2137	2.7919	2.6070	2.0715	1.1056	2.1673	3.5943	4.8955	4.4353	4.7761	2.5666	3.1152	2.4242	3.0075	3.0640	2.5031	1.7747

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	112.844	C1	C2	H11	109.400
C1	C2	H12	109.400	C2	C1	H8	111.424
C2	C1	H9	111.143	C2	C1	H10	111.143
C2	C6	C5	112.952	C2	C6	H15	110.072
C2	C6	H16	110.072	C3	O4	C5	112.510
O4	C3	H7	107.338	O4	C3	H13	111.903
O4	C3	H14	111.903	O4	C5	C6	108.825
O4	C5	H17	110.284	O4	C5	H18	110.284
C5	C6	H15	108.511	C5	C6	H16	108.511
C6	C2	H11	109.469	C6	C2	H12	109.469
C6	C5	H17	110.340	C6	C5	H18	110.340
H7	C3	H13	108.787	H7	C3	H14	108.787
H8	C1	H9	107.723	H8	C1	H10	107.723
H9	C1	H10	107.502	H11	C2	H12	106.032
H13	C3	H14	108.045	H15	C6	H16	106.498
H17	C5	H18	106.761

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.507	-0.290
2	C	-0.315	0.160
3	C	-0.251	-0.053
4	O	-0.462	-0.316
5	C	-0.048	0.047
6	C	-0.321	-0.072
7	H	0.179	0.089
8	H	0.167	0.072
9	H	0.167	0.069
10	H	0.167	0.069
11	H	0.159	-0.023
12	H	0.159	-0.023
13	H	0.146	0.055
14	H	0.146	0.055
15	H	0.170	0.042
16	H	0.170	0.042
17	H	0.136	0.039
18	H	0.136	0.039

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

	x	y	z	Total
	0.934	-0.634	0.000	1.129
CHELPG
AIM
ESP	0.910	-0.667	0.000	1.128

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.715	1.102	0.000
y	1.102	-35.971	0.000
z	0.000	0.000	-39.141

Traceless
	x	y	z
x	-3.159	1.102	0.000
y	1.102	3.957	0.000
z	0.000	0.000	-0.798

Polar
3z²-r²	-1.595
x²-y²	-4.744
xy	1.102
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	293.157
(<r²>)^1/2	17.122

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

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

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