CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G*

	hartrees
Energy at 0K	-272.594952
Energy at 298.15K	-272.608137
Nuclear repulsion energy	246.952205

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 PBEPBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3067	3023	32.50
2	A'	3059	3015	35.75
3	A'	2981	2938	50.12
4	A'	2976	2933	21.95
5	A'	2959	2917	18.30
6	A'	2903	2862	86.51
7	A'	2872	2831	41.34
8	A'	1513	1491	0.67
9	A'	1493	1471	2.60
10	A'	1485	1464	13.24
11	A'	1476	1455	0.52
12	A'	1469	1448	0.27
13	A'	1451	1430	0.70
14	A'	1395	1375	30.11
15	A'	1388	1368	5.86
16	A'	1355	1336	0.64
17	A'	1262	1244	1.90
18	A'	1194	1177	30.80
19	A'	1142	1125	146.82
20	A'	1109	1093	14.79
21	A'	1061	1046	0.92
22	A'	1025	1010	1.30
23	A'	967	953	20.16
24	A'	892	880	6.54
25	A'	478	471	1.08
26	A'	374	369	2.75
27	A'	305	301	0.67
28	A'	132	131	0.83
29	A"	3052	3009	53.37
30	A"	3024	2981	36.13
31	A"	2990	2947	5.30
32	A"	2943	2901	68.18
33	A"	2898	2856	72.70
34	A"	1481	1459	7.15
35	A"	1461	1440	5.62
36	A"	1296	1278	0.07
37	A"	1282	1264	0.01
38	A"	1224	1206	1.71
39	A"	1175	1158	5.04
40	A"	1144	1128	0.01
41	A"	934	921	0.01
42	A"	800	788	0.56
43	A"	733	722	4.00
44	A"	250	246	1.34
45	A"	235	231	1.40
46	A"	136	134	1.38
47	A"	98	97	1.23
48	A"	71	70	0.75

Unscaled Zero Point Vibrational Energy (zpe) 35503.8 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 34996.1 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 PBEPBE/6-31G*

A	B	C
0.54054	0.03999	0.03860

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

Geometric Data calculated at PBEPBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.493	2.783	0.000
C2	1.436	1.251	0.000
C3	-1.555	-2.627	0.000
O4	-1.423	-1.219	0.000
C5	-0.060	-0.815	0.000
C6	0.000	0.708	0.000
H7	-2.633	-2.852	0.000
H8	2.535	3.148	0.000
H9	0.990	3.200	0.890
H10	0.990	3.200	-0.890
H11	1.977	0.861	0.884
H12	1.977	0.861	-0.884
H13	-1.091	-3.090	0.899
H14	-1.091	-3.090	-0.899
H15	-0.547	1.082	-0.886
H16	-0.547	1.082	0.886
H17	0.466	-1.225	-0.894
H18	0.466	-1.225	0.894

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5330	6.2096	4.9515	3.9191	2.5561	6.9845	1.1034	1.1045	1.1045	2.1701	2.1701	6.4787	6.4787	2.7998	2.7998	4.2325	4.2325
C2	1.5330		4.8973	3.7779	2.5509	1.5351	5.7788	2.1926	2.1887	2.1887	1.1075	1.1075	5.1025	5.1025	2.1782	2.1782	2.8051	2.8051
C3	6.2096	4.8973		1.4145	2.3489	3.6801	1.1017	7.0767	6.4207	6.4207	5.0419	5.0419	1.1123	1.1123	3.9449	3.9449	2.6173	2.6173
O4	4.9515	3.7779	1.4145		1.4216	2.3955	2.0330	5.8935	5.1129	5.1129	4.0823	4.0823	2.1020	2.1020	2.6169	2.6169	2.0898	2.0898
C5	3.9191	2.5509	2.3489	1.4216		1.5250	3.2820	4.7373	4.2449	4.2449	2.7821	2.7821	2.6541	2.6541	2.1504	2.1504	1.1151	1.1151
C6	2.5561	1.5351	3.6801	2.3955	1.5250		4.4286	3.5182	2.8251	2.8251	2.1710	2.1710	4.0527	4.0527	1.1064	1.1064	2.1802	2.1802
H7	6.9845	5.7788	1.1017	2.0330	3.2820	4.4286		7.9192	7.1100	7.1100	5.9852	5.9852	1.8006	1.8006	4.5410	4.5410	3.6130	3.6130
H8	1.1034	2.1926	7.0767	5.8935	4.7373	3.5182	7.9192		1.7832	1.7832	2.5151	2.5151	7.2710	7.2710	3.8141	3.8141	4.9195	4.9195
H9	1.1045	2.1887	6.4207	5.1129	4.2449	2.8251	7.1100	1.7832		1.7808	2.5385	3.0974	6.6250	6.8625	3.1628	2.6166	4.7996	4.4555
H10	1.1045	2.1887	6.4207	5.1129	4.2449	2.8251	7.1100	1.7832	1.7808		3.0974	2.5385	6.8625	6.6250	2.6166	3.1628	4.4555	4.7996
H11	2.1701	1.1075	5.0419	4.0823	2.7821	2.1710	5.9852	2.5151	2.5385	3.0974		1.7688	5.0020	5.3105	3.0906	2.5331	3.1298	2.5753
H12	2.1701	1.1075	5.0419	4.0823	2.7821	2.1710	5.9852	2.5151	3.0974	2.5385	1.7688		5.3105	5.0020	2.5331	3.0906	2.5753	3.1298
H13	6.4787	5.1025	1.1123	2.1020	2.6541	4.0527	1.8006	7.2710	6.6250	6.8625	5.0020	5.3105		1.7985	4.5705	4.2073	3.0200	2.4297
H14	6.4787	5.1025	1.1123	2.1020	2.6541	4.0527	1.8006	7.2710	6.8625	6.6250	5.3105	5.0020	1.7985		4.2073	4.5705	2.4297	3.0200
H15	2.7998	2.1782	3.9449	2.6169	2.1504	1.1064	4.5410	3.8141	3.1628	2.6166	3.0906	2.5331	4.5705	4.2073		1.7725	2.5194	3.0850
H16	2.7998	2.1782	3.9449	2.6169	2.1504	1.1064	4.5410	3.8141	2.6166	3.1628	2.5331	3.0906	4.2073	4.5705	1.7725		3.0850	2.5194
H17	4.2325	2.8051	2.6173	2.0898	1.1151	2.1802	3.6130	4.9195	4.7996	4.4555	3.1298	2.5753	3.0200	2.4297	2.5194	3.0850		1.7886
H18	4.2325	2.8051	2.6173	2.0898	1.1151	2.1802	3.6130	4.9195	4.4555	4.7996	2.5753	3.1298	2.4297	3.0200	3.0850	2.5194	1.7886

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	112.842	C1	C2	H11	109.484
C1	C2	H12	109.484	C2	C1	H8	111.499
C2	C1	H9	111.123	C2	C1	H10	111.123
C2	C6	C5	112.937	C2	C6	H15	110.044
C2	C6	H16	110.044	C3	O4	C5	111.832
O4	C3	H7	107.142	O4	C3	H13	112.027
O4	C3	H14	112.027	O4	C5	C6	108.725
O4	C5	H17	110.361	O4	C5	H18	110.361
C5	C6	H15	108.566	C5	C6	H16	108.566
C6	C2	H11	109.412	C6	C2	H12	109.412
C6	C5	H17	110.373	C6	C5	H18	110.373
H7	C3	H13	108.835	H7	C3	H14	108.835
H8	C1	H9	107.734	H8	C1	H10	107.734
H9	C1	H10	107.442	H11	C2	H12	105.975
H13	C3	H14	107.897	H15	C6	H16	106.460
H17	C5	H18	106.644

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.481
2	C	-0.288
3	C	-0.248
4	O	-0.414
5	C	-0.052
6	C	-0.295
7	H	0.168
8	H	0.157
9	H	0.158
10	H	0.158
11	H	0.148
12	H	0.148
13	H	0.138
14	H	0.138
15	H	0.158
16	H	0.158
17	H	0.125
18	H	0.125

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

	x	y	z	Total
	0.876	-0.554	0.000	1.036
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.836	1.108	0.000
y	1.108	-36.405	0.000
z	0.000	0.000	-39.441

Traceless
	x	y	z
x	-2.913	1.108	0.000
y	1.108	3.733	0.000
z	0.000	0.000	-0.820

Polar
3z²-r²	-1.640
x²-y²	-4.431
xy	1.108
xz	0.000
yz	0.000

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

	x	y	z
x	8.955	1.433	0.000
y	1.433	10.335	0.000
z	0.000	0.000	7.885

<r²> (average value of r²) Å²

<r²>	295.845
(<r²>)^1/2	17.200

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

using model chemistry: PBEPBE/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: PBEPBE/6-31G*

States and conformations

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