CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-50.123279
Energy at 298.15K	-50.136925
Nuclear repulsion energy	143.769238

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 HF/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3287	2969	64.90
2	A'	3242	2929	83.28
3	A'	3193	2884	48.06
4	A'	3177	2870	27.96
5	A'	3168	2862	100.25
6	A'	3156	2851	85.04
7	A'	3137	2834	33.24
8	A'	1666	1505	1.03
9	A'	1642	1483	3.84
10	A'	1640	1482	7.39
11	A'	1629	1472	1.58
12	A'	1622	1465	0.28
13	A'	1618	1462	0.96
14	A'	1577	1425	47.91
15	A'	1550	1400	1.02
16	A'	1515	1369	3.25
17	A'	1409	1273	5.41
18	A'	1347	1217	90.48
19	A'	1279	1155	184.33
20	A'	1216	1099	8.62
21	A'	1135	1025	1.93
22	A'	1098	992	7.50
23	A'	1070	967	23.10
24	A'	961	868	4.67
25	A'	519	469	1.06
26	A'	403	364	3.16
27	A'	333	300	0.93
28	A'	149	134	0.94
29	A"	3248	2934	195.78
30	A"	3233	2920	5.70
31	A"	3204	2894	106.78
32	A"	3195	2886	10.89
33	A"	3169	2863	46.66
34	A"	1629	1471	4.78
35	A"	1627	1470	4.97
36	A"	1432	1294	0.04
37	A"	1428	1290	0.09
38	A"	1360	1229	5.49
39	A"	1302	1176	9.41
40	A"	1277	1153	0.75
41	A"	1020	922	0.28
42	A"	869	785	0.75
43	A"	786	710	0.70
44	A"	261	236	0.90
45	A"	237	214	4.55
46	A"	142	128	1.32
47	A"	106	96	1.13
48	A"	77	69	1.72

Unscaled Zero Point Vibrational Energy (zpe) 38668.8 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 34933.4 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 HF/CEP-121G*

A	B	C
0.55545	0.04008	0.03872

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.518	2.770	0.000
C2	1.445	1.235	0.000
C3	-1.601	-2.597	0.000
O4	-1.421	-1.208	0.000
C5	-0.072	-0.813	0.000
C6	0.000	0.712	0.000
H7	-2.668	-2.789	0.000
H8	2.549	3.114	0.000
H9	1.029	3.186	0.879
H10	1.029	3.186	-0.879
H11	1.973	0.851	0.873
H12	1.973	0.851	-0.873
H13	-1.159	-3.056	0.886
H14	-1.159	-3.056	-0.886
H15	-0.532	1.084	-0.874
H16	-0.532	1.084	0.874
H17	0.434	-1.218	-0.881
H18	0.434	-1.218	0.881

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5364	6.2072	4.9456	3.9200	2.5571	6.9587	1.0877	1.0881	1.0881	2.1565	2.1565	6.4723	6.4723	2.7940	2.7940	4.2252	4.2252
C2	1.5364		4.8953	3.7659	2.5489	1.5366	5.7542	2.1794	2.1793	2.1793	1.0900	1.0900	5.0970	5.0970	2.1662	2.1662	2.7956	2.7956
C3	6.2072	4.8953		1.4007	2.3496	3.6759	1.0837	7.0599	6.4131	6.4131	5.0422	5.0422	1.0911	1.0911	3.9311	3.9311	2.6112	2.6112
O4	4.9456	3.7659	1.4007		1.4061	2.3885	2.0138	5.8689	5.1066	5.1066	4.0644	4.0644	2.0661	2.0661	2.6087	2.6087	2.0534	2.0534
C5	3.9200	2.5489	2.3496	1.4061		1.5270	3.2626	4.7217	4.2399	4.2399	2.7770	2.7770	2.6450	2.6450	2.1387	2.1387	1.0929	1.0929
C6	2.5571	1.5366	3.6759	2.3885	1.5270		4.4018	3.5028	2.8196	2.8196	2.1616	2.1616	4.0404	4.0404	1.0883	1.0883	2.1650	2.1650
H7	6.9587	5.7542	1.0837	2.0138	3.2626	4.4018		7.8784	7.0809	7.0809	5.9623	5.9623	1.7694	1.7694	4.5086	4.5086	3.5867	3.5867
H8	1.0877	2.1794	7.0599	5.8689	4.7217	3.5028	7.8784		1.7577	1.7577	2.4929	2.4929	7.2530	7.2530	3.7919	3.7919	4.9006	4.9006
H9	1.0881	2.1793	6.4131	5.1066	4.2399	2.8196	7.0809	1.7577		1.7573	2.5182	3.0674	6.6140	6.8453	3.1504	2.6180	4.7792	4.4436
H10	1.0881	2.1793	6.4131	5.1066	4.2399	2.8196	7.0809	1.7577	1.7573		3.0674	2.5182	6.8453	6.6140	2.6180	3.1504	4.4436	4.7792
H11	2.1565	1.0900	5.0422	4.0644	2.7770	2.1616	5.9623	2.4929	2.5182	3.0674		1.7456	5.0074	5.3072	3.0621	2.5151	3.1183	2.5786
H12	2.1565	1.0900	5.0422	4.0644	2.7770	2.1616	5.9623	2.4929	3.0674	2.5182	1.7456		5.3072	5.0074	2.5151	3.0621	2.5786	3.1183
H13	6.4723	5.0970	1.0911	2.0661	2.6450	4.0404	1.7694	7.2530	6.6140	6.8453	5.0074	5.3072		1.7714	4.5415	4.1869	3.0060	2.4323
H14	6.4723	5.0970	1.0911	2.0661	2.6450	4.0404	1.7694	7.2530	6.8453	6.6140	5.3072	5.0074	1.7714		4.1869	4.5415	2.4323	3.0060
H15	2.7940	2.1662	3.9311	2.6087	2.1387	1.0883	4.5086	3.7919	3.1504	2.6180	3.0621	2.5151	4.5415	4.1869		1.7477	2.4957	3.0507
H16	2.7940	2.1662	3.9311	2.6087	2.1387	1.0883	4.5086	3.7919	2.6180	3.1504	2.5151	3.0621	4.1869	4.5415	1.7477		3.0507	2.4957
H17	4.2252	2.7956	2.6112	2.0534	1.0929	2.1650	3.5867	4.9006	4.7792	4.4436	3.1183	2.5786	3.0060	2.4323	2.4957	3.0507		1.7613
H18	4.2252	2.7956	2.6112	2.0534	1.0929	2.1650	3.5867	4.9006	4.4436	4.7792	2.5786	3.1183	2.4323	3.0060	3.0507	2.4957	1.7613

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	112.635	C1	C2	H11	109.211
C1	C2	H12	109.211	C2	C1	H8	111.160
C2	C1	H9	111.126	C2	C1	H10	111.126
C2	C6	C5	112.605	C2	C6	H15	110.057
C2	C6	H16	110.057	C3	O4	C5	113.669
O4	C3	H7	107.619	O4	C3	H13	111.417
O4	C3	H14	111.417	O4	C5	C6	108.975
O4	C5	H17	109.880	O4	C5	H18	109.880
C5	C6	H15	108.559	C5	C6	H16	108.559
C6	C2	H11	109.594	C6	C2	H12	109.594
C6	C5	H17	110.358	C6	C5	H18	110.358
H7	C3	H13	108.899	H7	C3	H14	108.899
H8	C1	H9	107.778	H8	C1	H10	107.778
H9	C1	H10	107.708	H11	C2	H12	106.403
H13	C3	H14	108.530	H15	C6	H16	106.818
H17	C5	H18	107.377

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.502
2	C	-0.253
3	C	-0.265
4	O	-0.387
5	C	-0.075
6	C	-0.267
7	H	0.177
8	H	0.169
9	H	0.153
10	H	0.153
11	H	0.139
12	H	0.139
13	H	0.137
14	H	0.137
15	H	0.152
16	H	0.152
17	H	0.120
18	H	0.120

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

	x	y	z	Total
	1.083	-0.841	0.000	1.371
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.939	1.185	0.000
y	1.185	-36.620	0.000
z	0.000	0.000	-39.595

Traceless
	x	y	z
x	-3.831	1.185	0.000
y	1.185	4.147	0.000
z	0.000	0.000	-0.316

Polar
3z²-r²	-0.631
x²-y²	-5.318
xy	1.185
xz	0.000
yz	0.000

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

	x	y	z
x	8.833	1.012	0.000
y	1.012	9.707	0.000
z	0.000	0.000	7.993

<r²> (average value of r²) Å²

<r²>	239.828
(<r²>)^1/2	15.486

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

using model chemistry: HF/CEP-121G*

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: HF/CEP-121G*

States and conformations

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