CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-31G*

	hartrees
Energy at 0K	-272.825635
Energy at 298.15K	-272.838920
HF Energy	-272.825635
Nuclear repulsion energy	248.901308

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 M06-2X/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3005	29.55
2	A'	3154	2987	30.91
3	A'	3079	2916	43.81
4	A'	3072	2909	17.72
5	A'	3062	2900	13.33
6	A'	3030	2869	64.86
7	A'	3008	2848	32.60
8	A'	1561	1478	0.75
9	A'	1540	1458	3.82
10	A'	1535	1454	10.90
11	A'	1524	1444	0.68
12	A'	1518	1438	0.20
13	A'	1511	1431	0.41
14	A'	1456	1379	37.64
15	A'	1439	1363	1.51
16	A'	1405	1330	2.23
17	A'	1306	1237	6.81
18	A'	1260	1193	99.58
19	A'	1220	1155	92.24
20	A'	1152	1091	5.56
21	A'	1101	1043	0.93
22	A'	1070	1013	3.52
23	A'	1026	971	20.39
24	A'	922	873	5.23
25	A'	500	473	1.37
26	A'	390	369	2.95
27	A'	319	302	0.79
28	A'	135	128	0.95
29	A"	3149	2982	53.04
30	A"	3129	2964	26.20
31	A"	3098	2934	4.54
32	A"	3081	2918	57.00
33	A"	3040	2879	58.14
34	A"	1530	1449	6.94
35	A"	1523	1442	5.90
36	A"	1334	1263	0.03
37	A"	1327	1256	0.00
38	A"	1266	1199	3.54
39	A"	1216	1151	6.56
40	A"	1189	1126	0.02
41	A"	957	906	0.00
42	A"	815	772	0.78
43	A"	744	704	2.43
44	A"	251	238	3.31
45	A"	232	220	0.85
46	A"	131	124	0.99
47	A"	90	85	0.29
48	A"	52	49	2.00

Unscaled Zero Point Vibrational Energy (zpe) 36809.1 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 34858.2 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 M06-2X/6-31G*

A	B	C
0.54830	0.04062	0.03920

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

Geometric Data calculated at M06-2X/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.479	2.763	0.000
C2	1.431	1.238	0.000
C3	-1.548	-2.606	0.000
O4	-1.407	-1.210	0.000
C5	-0.058	-0.811	0.000
C6	0.000	0.705	0.000
H7	-2.617	-2.828	0.000
H8	2.508	3.133	0.000
H9	0.975	3.168	0.884
H10	0.975	3.168	-0.884
H11	1.964	0.852	0.879
H12	1.964	0.852	-0.879
H13	-1.088	-3.058	0.892
H14	-1.088	-3.058	-0.892
H15	-0.540	1.074	-0.880
H16	-0.540	1.074	0.880
H17	0.459	-1.216	-0.888
H18	0.459	-1.216	0.888

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5263	6.1635	4.9111	3.8910	2.5347	6.9310	1.0936	1.0950	1.0950	2.1586	2.1586	6.4242	6.4242	2.7760	2.7760	4.2025	4.2025
C2	1.5263		4.8627	3.7480	2.5329	1.5270	5.7372	2.1802	2.1716	2.1716	1.0978	1.0978	5.0589	5.0589	2.1651	2.1651	2.7842	2.7842
C3	6.1635	4.8627		1.4026	2.3323	3.6546	1.0918	7.0277	6.3629	6.3629	5.0067	5.0067	1.1008	1.1008	3.9155	3.9155	2.5977	2.5977
O4	4.9111	3.7480	1.4026		1.4067	2.3765	2.0201	5.8477	5.0624	5.0624	4.0490	4.0490	2.0764	2.0764	2.5970	2.5970	2.0666	2.0666
C5	3.8910	2.5329	2.3323	1.4067		1.5171	3.2579	4.7058	4.2053	4.2053	2.7623	2.7623	2.6275	2.6275	2.1357	2.1357	1.1043	1.1043
C6	2.5347	1.5270	3.6546	2.3765	1.5171		4.3965	3.4912	2.7929	2.7929	2.1571	2.1571	4.0171	4.0171	1.0969	1.0969	2.1650	2.1650
H7	6.9310	5.7372	1.0918	2.0201	3.2579	4.3965		7.8615	7.0455	7.0455	5.9418	5.9418	1.7850	1.7850	4.5071	4.5071	3.5846	3.5846
H8	1.0936	2.1802	7.0277	5.8477	4.7058	3.4912	7.8615		1.7699	1.7699	2.5041	2.5041	7.2150	7.2150	3.7826	3.7826	4.8888	4.8888
H9	1.0950	2.1716	6.3629	5.0624	4.2053	2.7929	7.0455	1.7699		1.7675	2.5185	3.0739	6.5590	6.7951	3.1296	2.5850	4.7564	4.4142
H10	1.0950	2.1716	6.3629	5.0624	4.2053	2.7929	7.0455	1.7699	1.7675		3.0739	2.5185	6.7951	6.5590	2.5850	3.1296	4.4142	4.7564
H11	2.1586	1.0978	5.0067	4.0490	2.7623	2.1571	5.9418	2.5041	2.5185	3.0739		1.7573	4.9604	5.2670	3.0687	2.5145	3.1085	2.5579
H12	2.1586	1.0978	5.0067	4.0490	2.7623	2.1571	5.9418	2.5041	3.0739	2.5185	1.7573		5.2670	4.9604	2.5145	3.0687	2.5579	3.1085
H13	6.4242	5.0589	1.1008	2.0764	2.6275	4.0171	1.7850	7.2150	6.5590	6.7951	4.9604	5.2670		1.7840	4.5292	4.1680	2.9923	2.4055
H14	6.4242	5.0589	1.1008	2.0764	2.6275	4.0171	1.7850	7.2150	6.7951	6.5590	5.2670	4.9604	1.7840		4.1680	4.5292	2.4055	2.9923
H15	2.7760	2.1651	3.9155	2.5970	2.1357	1.0969	4.5071	3.7826	3.1296	2.5850	3.0687	2.5145	4.5292	4.1680		1.7608	2.4983	3.0606
H16	2.7760	2.1651	3.9155	2.5970	2.1357	1.0969	4.5071	3.7826	2.5850	3.1296	2.5145	3.0687	4.1680	4.5292	1.7608		3.0606	2.4983
H17	4.2025	2.7842	2.5977	2.0666	1.1043	2.1650	3.5846	4.8888	4.7564	4.4142	3.1085	2.5579	2.9923	2.4055	2.4983	3.0606		1.7754
H18	4.2025	2.7842	2.5977	2.0666	1.1043	2.1650	3.5846	4.8888	4.4142	4.7564	2.5579	3.1085	2.4055	2.9923	3.0606	2.4983	1.7754

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	112.225	C1	C2	H11	109.611
C1	C2	H12	109.611	C2	C1	H8	111.573
C2	C1	H9	110.806	C2	C1	H10	110.806
C2	C6	C5	112.625	C2	C6	H15	110.124
C2	C6	H16	110.124	C3	O4	C5	112.242
O4	C3	H7	107.507	O4	C3	H13	111.512
O4	C3	H14	111.512	O4	C5	C6	108.685
O4	C5	H17	110.201	O4	C5	H18	110.201
C5	C6	H15	108.506	C5	C6	H16	108.506
C6	C2	H11	109.443	C6	C2	H12	109.443
C6	C5	H17	110.373	C6	C5	H18	110.373
H7	C3	H13	109.000	H7	C3	H14	109.000
H8	C1	H9	107.937	H8	C1	H10	107.937
H9	C1	H10	107.628	H11	C2	H12	106.333
H13	C3	H14	108.256	H15	C6	H16	106.764
H17	C5	H18	107.005

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.477
2	C	-0.302
3	C	-0.213
4	O	-0.495
5	C	-0.019
6	C	-0.302
7	H	0.174
8	H	0.161
9	H	0.158
10	H	0.158
11	H	0.150
12	H	0.150
13	H	0.140
14	H	0.140
15	H	0.162
16	H	0.162
17	H	0.127
18	H	0.127

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

	x	y	z	Total
	0.953	-0.674	0.000	1.167
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.156	1.204	0.000
y	1.204	-36.185	0.000
z	0.000	0.000	-39.525

Traceless
	x	y	z
x	-3.301	1.204	0.000
y	1.204	4.156	0.000
z	0.000	0.000	-0.855

Polar
3z²-r²	-1.709
x²-y²	-4.972
xy	1.204
xz	0.000
yz	0.000

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

	x	y	z
x	8.563	1.203	0.000
y	1.203	9.649	0.000
z	0.000	0.000	7.715

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/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: M06-2X/6-31G*

States and conformations

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