CCCBDB calculation results Page

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

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-271.208279
Energy at 298.15K	-271.221976
Nuclear repulsion energy	249.640257

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3253	2946	49.90
2	A'	3231	2925	56.00
3	A'	3172	2872	45.99
4	A'	3162	2863	20.60
5	A'	3151	2854	48.58
6	A'	3130	2834	72.68
7	A'	3106	2812	29.15
8	A'	1657	1501	1.17
9	A'	1630	1476	3.98
10	A'	1628	1474	5.37
11	A'	1617	1464	0.71
12	A'	1614	1462	0.51
13	A'	1609	1457	0.20
14	A'	1569	1421	41.75
15	A'	1540	1395	0.44
16	A'	1513	1370	1.97
17	A'	1410	1276	5.17
18	A'	1352	1224	93.24
19	A'	1286	1164	163.95
20	A'	1219	1104	8.03
21	A'	1135	1028	1.24
22	A'	1100	996	7.84
23	A'	1073	972	15.90
24	A'	963	872	4.64
25	A'	523	474	1.32
26	A'	406	368	2.70
27	A'	335	303	0.75
28	A'	149	135	0.87
29	A"	3231	2925	115.41
30	A"	3213	2909	21.91
31	A"	3175	2875	12.17
32	A"	3174	2874	75.85
33	A"	3133	2837	45.75
34	A"	1617	1464	2.87
35	A"	1616	1463	6.16
36	A"	1431	1295	0.00
37	A"	1426	1292	0.17
38	A"	1361	1233	4.08
39	A"	1307	1183	7.73
40	A"	1278	1157	0.37
41	A"	1023	926	0.05
42	A"	871	789	0.64
43	A"	790	716	1.57
44	A"	268	243	0.51
45	A"	237	215	3.82
46	A"	145	131	1.07
47	A"	112	102	0.98
48	A"	78	71	1.52

Unscaled Zero Point Vibrational Energy (zpe) 38508.8 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 34869.8 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/6-31G(2df,p)

A	B	C
0.56192	0.04051	0.03914

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.486	2.768	0.000
C2	1.430	1.241	0.000
C3	-1.570	-2.596	0.000
O4	-1.389	-1.221	0.000
C5	-0.056	-0.817	0.000
C6	0.000	0.700	0.000
H7	-2.635	-2.791	0.000
H8	2.513	3.122	0.000
H9	0.993	3.177	0.877
H10	0.993	3.177	-0.877
H11	1.962	0.862	0.871
H12	1.962	0.862	-0.871
H13	-1.130	-3.060	0.883
H14	-1.130	-3.060	-0.883
H15	-0.537	1.066	-0.872
H16	-0.537	1.066	0.872
H17	0.458	-1.214	-0.878
H18	0.458	-1.214	0.878

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5277	6.1737	4.9166	3.9024	2.5461	6.9199	1.0859	1.0867	1.0867	2.1486	2.1486	6.4492	6.4492	2.7837	2.7837	4.2052	4.2052
C2	1.5277		4.8708	3.7421	2.5382	1.5285	5.7254	2.1706	2.1700	2.1700	1.0888	1.0888	5.0828	5.0828	2.1582	2.1582	2.7827	2.7827
C3	6.1737	4.8708		1.3875	2.3364	3.6516	1.0830	7.0265	6.3774	6.3774	5.0191	5.0191	1.0904	1.0904	3.9041	3.9041	2.6068	2.6068
O4	4.9166	3.7421	1.3875		1.3924	2.3705	2.0048	5.8380	5.0777	5.0777	4.0398	4.0398	2.0569	2.0569	2.5916	2.5916	2.0449	2.0449
C5	3.9024	2.5382	2.3364	1.3924		1.5184	3.2480	4.7027	4.2216	4.2216	2.7655	2.7655	2.6395	2.6395	2.1301	2.1301	1.0925	1.0925
C6	2.5461	1.5285	3.6516	2.3705	1.5184		4.3742	3.4898	2.8088	2.8088	2.1523	2.1523	4.0250	4.0250	1.0874	1.0874	2.1557	2.1557
H7	6.9199	5.7254	1.0830	2.0048	3.2480	4.3742		7.8401	7.0391	7.0391	5.9358	5.9358	1.7660	1.7660	4.4767	4.4767	3.5816	3.5816
H8	1.0859	2.1706	7.0265	5.8380	4.7027	3.4898	7.8401		1.7558	1.7558	2.4843	2.4843	7.2301	7.2301	3.7798	3.7798	4.8782	4.8782
H9	1.0867	2.1700	6.3774	5.0777	4.2216	2.8088	7.0391	1.7558		1.7548	2.5097	3.0587	6.5889	6.8200	3.1396	2.6069	4.7593	4.4237
H10	1.0867	2.1700	6.3774	5.0777	4.2216	2.8088	7.0391	1.7558	1.7548		3.0587	2.5097	6.8200	6.5889	2.6069	3.1396	4.4237	4.7593
H11	2.1486	1.0888	5.0191	4.0398	2.7655	2.1523	5.9358	2.4843	2.5097	3.0587		1.7422	4.9943	5.2935	3.0531	2.5065	3.1033	2.5633
H12	2.1486	1.0888	5.0191	4.0398	2.7655	2.1523	5.9358	2.4843	3.0587	2.5097	1.7422		5.2935	4.9943	2.5065	3.0531	2.5633	3.1033
H13	6.4492	5.0828	1.0904	2.0569	2.6395	4.0250	1.7660	7.2301	6.5889	6.8200	4.9943	5.2935		1.7666	4.5234	4.1688	3.0057	2.4354
H14	6.4492	5.0828	1.0904	2.0569	2.6395	4.0250	1.7660	7.2301	6.8200	6.5889	5.2935	4.9943	1.7666		4.1688	4.5234	2.4354	3.0057
H15	2.7837	2.1582	3.9041	2.5916	2.1301	1.0874	4.4767	3.7798	3.1396	2.6069	3.0531	2.5065	4.5234	4.1688		1.7445	2.4878	3.0419
H16	2.7837	2.1582	3.9041	2.5916	2.1301	1.0874	4.4767	3.7798	2.6069	3.1396	2.5065	3.0531	4.1688	4.5234	1.7445		3.0419	2.4878
H17	4.2052	2.7827	2.6068	2.0449	1.0925	2.1557	3.5816	4.8782	4.7593	4.4237	3.1033	2.5633	3.0057	2.4354	2.4878	3.0419		1.7564
H18	4.2052	2.7827	2.6068	2.0449	1.0925	2.1557	3.5816	4.8782	4.4237	4.7593	2.5633	3.1033	2.4354	3.0057	3.0419	2.4878	1.7564

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	112.841	C1	C2	H11	109.261
C1	C2	H12	109.261	C2	C1	H8	111.181
C2	C1	H9	111.078	C2	C1	H10	111.078
C2	C6	C5	112.831	C2	C6	H15	110.040
C2	C6	H16	110.040	C3	O4	C5	114.378
O4	C3	H7	107.853	O4	C3	H13	111.658
O4	C3	H14	111.658	O4	C5	C6	108.978
O4	C5	H17	110.182	O4	C5	H18	110.182
C5	C6	H15	108.527	C5	C6	H16	108.527
C6	C2	H11	109.497	C6	C2	H12	109.497
C6	C5	H17	110.243	C6	C5	H18	110.243
H7	C3	H13	108.693	H7	C3	H14	108.693
H8	C1	H9	107.832	H8	C1	H10	107.832
H9	C1	H10	107.681	H11	C2	H12	106.270
H13	C3	H14	108.208	H15	C6	H16	106.668
H17	C5	H18	106.999

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.409
2	C	-0.235
3	C	-0.174
4	O	-0.443
5	C	0.024
6	C	-0.235
7	H	0.145
8	H	0.132
9	H	0.132
10	H	0.132
11	H	0.119
12	H	0.119
13	H	0.115
14	H	0.115
15	H	0.129
16	H	0.129
17	H	0.102
18	H	0.102

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

	x	y	z	Total
	0.956	-0.707	0.000	1.189
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.226	0.914	0.000
y	0.914	-36.628	0.000
z	0.000	0.000	-39.320

Traceless
	x	y	z
x	-3.252	0.914	0.000
y	0.914	3.645	0.000
z	0.000	0.000	-0.393

Polar
3z²-r²	-0.786
x²-y²	-4.598
xy	0.914
xz	0.000
yz	0.000

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

	x	y	z
x	8.486	1.155	0.000
y	1.155	9.538	0.000
z	0.000	0.000	7.632

<r²> (average value of r²) Å²

<r²>	291.989
(<r²>)^1/2	17.088

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

using model chemistry: HF/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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