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	-272.795706
Energy at 298.15K	-272.809006
Nuclear repulsion energy	246.266378

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'	3174	3039	27.25
2	A'	3135	3002	41.67
3	A'	3059	2930	40.24
4	A'	3047	2918	27.34
5	A'	3031	2903	31.80
6	A'	3004	2877	72.45
7	A'	2979	2853	35.92
8	A'	1568	1502	2.77
9	A'	1553	1487	5.05
10	A'	1543	1478	14.18
11	A'	1538	1473	1.49
12	A'	1536	1471	1.29
13	A'	1499	1436	0.26
14	A'	1456	1395	2.83
15	A'	1437	1376	26.23
16	A'	1408	1349	0.05
17	A'	1332	1276	0.45
18	A'	1216	1164	17.41
19	A'	1158	1109	13.89
20	A'	1120	1073	116.30
21	A'	1106	1059	6.77
22	A'	1054	1010	4.48
23	A'	953	913	8.29
24	A'	911	873	15.38
25	A'	485	464	1.80
26	A'	380	364	3.37
27	A'	310	297	1.26
28	A'	136	131	1.69
29	A"	3132	3000	75.68
30	A"	3113	2981	26.08
31	A"	3067	2937	11.52
32	A"	3065	2935	66.93
33	A"	3018	2890	58.55
34	A"	1543	1477	9.47
35	A"	1524	1460	9.25
36	A"	1346	1289	0.04
37	A"	1334	1278	0.15
38	A"	1270	1217	0.46
39	A"	1210	1159	5.89
40	A"	1165	1116	0.17
41	A"	983	941	0.08
42	A"	843	807	0.63
43	A"	769	736	5.19
44	A"	246	236	0.42
45	A"	217	208	4.12
46	A"	132	127	2.18
47	A"	98	94	2.61
48	A"	71	68	1.79

Unscaled Zero Point Vibrational Energy (zpe) 36636.8 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 35087.1 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 B3PW91/6-31G

A	B	C
0.54258	0.03962	0.03825

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	1.425	2.823	0.000
C2	1.419	1.291	0.000
C3	-1.538	-2.681	0.000
O4	-1.389	-1.249	0.000
C5	-0.011	-0.814	0.000
C6	0.000	0.706	0.000
H7	-2.611	-2.880	0.000
H8	2.447	3.218	0.000
H9	0.912	3.218	0.885
H10	0.912	3.218	-0.885
H11	1.967	0.922	0.880
H12	1.967	0.922	-0.880
H13	-1.085	-3.136	0.894
H14	-1.085	-3.136	-0.894
H15	-0.553	1.059	-0.881
H16	-0.553	1.059	0.881
H17	0.510	-1.208	-0.890
H18	0.510	-1.208	0.890

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5319	6.2512	4.9502	3.9098	2.5521	6.9865	1.0958	1.0968	1.0968	2.1630	2.1630	6.5274	6.5274	2.7928	2.7928	4.2285	4.2285
C2	1.5319		4.9520	3.7866	2.5442	1.5347	5.7994	2.1846	2.1803	2.1803	1.1001	1.1001	5.1637	5.1637	2.1717	2.1717	2.8043	2.8043
C3	6.2512	4.9520		1.4398	2.4127	3.7201	1.0908	7.1196	6.4491	6.4491	5.1034	5.1034	1.1003	1.1003	3.9668	3.9668	2.6746	2.6746
O4	4.9502	3.7866	1.4398		1.4458	2.3985	2.0374	5.8889	5.1028	5.1028	4.0932	4.0932	2.1098	2.1098	2.6082	2.6082	2.0972	2.0972
C5	3.9098	2.5442	2.4127	1.4458		1.5196	3.3210	4.7221	4.2297	4.2297	2.7747	2.7747	2.7102	2.7102	2.1391	2.1391	1.1035	1.1035
C6	2.5521	1.5347	3.7201	2.3985	1.5196		4.4356	3.5073	2.8155	2.8155	2.1655	2.1655	4.0910	4.0910	1.0979	1.0979	2.1715	2.1715
H7	6.9865	5.7994	1.0908	2.0374	3.3210	4.4356		7.9229	7.0980	7.0980	6.0154	6.0154	1.7867	1.7867	4.5305	4.5305	3.6498	3.6498
H8	1.0958	2.1846	7.1196	5.8889	4.7221	3.5073	7.9229		1.7719	1.7719	2.5051	2.5051	7.3247	7.3247	3.7999	3.7999	4.9133	4.9133
H9	1.0968	2.1803	6.4491	5.1028	4.2297	2.8155	7.0980	1.7719		1.7704	2.5262	3.0817	6.6606	6.8940	3.1506	2.6094	4.7859	4.4446
H10	1.0968	2.1803	6.4491	5.1028	4.2297	2.8155	7.0980	1.7719	1.7704		3.0817	2.5262	6.8940	6.6606	2.6094	3.1506	4.4446	4.7859
H11	2.1630	1.1001	5.1034	4.0932	2.7747	2.1655	6.0154	2.5051	2.5262	3.0817		1.7595	5.0777	5.3784	3.0766	2.5233	3.1296	2.5814
H12	2.1630	1.1001	5.1034	4.0932	2.7747	2.1655	6.0154	2.5051	3.0817	2.5262	1.7595		5.3784	5.0777	2.5233	3.0766	2.5814	3.1296
H13	6.5274	5.1637	1.1003	2.1098	2.7102	4.0910	1.7867	7.3247	6.6606	6.8940	5.0777	5.3784		1.7870	4.5857	4.2286	3.0720	2.5015
H14	6.5274	5.1637	1.1003	2.1098	2.7102	4.0910	1.7867	7.3247	6.8940	6.6606	5.3784	5.0777	1.7870		4.2286	4.5857	2.5015	3.0720
H15	2.7928	2.1717	3.9668	2.6082	2.1391	1.0979	4.5305	3.7999	3.1506	2.6094	3.0766	2.5233	4.5857	4.2286		1.7610	2.5037	3.0662
H16	2.7928	2.1717	3.9668	2.6082	2.1391	1.0979	4.5305	3.7999	2.6094	3.1506	2.5233	3.0766	4.2286	4.5857	1.7610		3.0662	2.5037
H17	4.2285	2.8043	2.6746	2.0972	1.1035	2.1715	3.6498	4.9133	4.7859	4.4446	3.1296	2.5814	3.0720	2.5015	2.5037	3.0662		1.7792
H18	4.2285	2.8043	2.6746	2.0972	1.1035	2.1715	3.6498	4.9133	4.4446	4.7859	2.5814	3.1296	2.5015	3.0720	3.0662	2.5037	1.7792

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	112.654	C1	C2	H11	109.441
C1	C2	H12	109.441	C2	C1	H8	111.401
C2	C1	H9	110.998	C2	C1	H10	110.998
C2	C6	C5	112.809	C2	C6	H15	110.053
C2	C6	H16	110.053	C3	O4	C5	113.463
O4	C3	H7	106.422	O4	C3	H13	111.624
O4	C3	H14	111.624	O4	C5	C6	107.939
O4	C5	H17	109.985	O4	C5	H18	109.985
C5	C6	H15	108.538	C5	C6	H16	108.538
C6	C2	H11	109.445	C6	C2	H12	109.445
C6	C5	H17	110.749	C6	C5	H18	110.749
H7	C3	H13	109.262	H7	C3	H14	109.262
H8	C1	H9	107.829	H8	C1	H10	107.829
H9	C1	H10	107.621	H11	C2	H12	106.209
H13	C3	H14	108.592	H15	C6	H16	106.643
H17	C5	H18	107.443

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.475
2	C	-0.311
3	C	-0.217
4	O	-0.531
5	C	-0.046
6	C	-0.298
7	H	0.182
8	H	0.157
9	H	0.159
10	H	0.159
11	H	0.153
12	H	0.153
13	H	0.147
14	H	0.147
15	H	0.170
16	H	0.170
17	H	0.141
18	H	0.141

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

	x	y	z	Total
	1.230	-0.876	0.000	1.510
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.434	1.280	0.000
y	1.280	-34.686	0.000
z	0.000	0.000	-39.406

Traceless
	x	y	z
x	-4.388	1.280	0.000
y	1.280	5.734	0.000
z	0.000	0.000	-1.346

Polar
3z²-r²	-2.692
x²-y²	-6.749
xy	1.280
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>	297.783
(<r²>)^1/2	17.256

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-)