CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-272.935428
Energy at 298.15K	-272.948736
Nuclear repulsion energy	248.535373

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3022	28.46
2	A'	3137	3006	37.06
3	A'	3060	2932	49.67
4	A'	3050	2923	23.13
5	A'	3043	2916	23.70
6	A'	2996	2871	86.31
7	A'	2974	2850	39.73
8	A'	1506	1443	4.95
9	A'	1489	1427	3.08
10	A'	1480	1418	10.13
11	A'	1477	1415	0.31
12	A'	1471	1410	0.16
13	A'	1456	1396	1.03
14	A'	1419	1360	21.99
15	A'	1398	1339	1.20
16	A'	1374	1316	2.53
17	A'	1280	1226	4.10
18	A'	1223	1172	52.59
19	A'	1186	1136	138.94
20	A'	1133	1086	11.57
21	A'	1093	1048	1.07
22	A'	1060	1016	2.79
23	A'	996	954	21.36
24	A'	913	875	5.26
25	A'	489	469	1.03
26	A'	384	368	2.82
27	A'	314	301	0.72
28	A'	137	131	0.83
29	A"	3131	3000	63.13
30	A"	3110	2981	28.31
31	A"	3076	2948	4.11
32	A"	3052	2924	55.34
33	A"	3010	2884	54.42
34	A"	1476	1415	7.46
35	A"	1465	1403	8.10
36	A"	1313	1259	0.03
37	A"	1302	1248	0.03
38	A"	1242	1190	2.18
39	A"	1188	1138	5.09
40	A"	1161	1112	0.23
41	A"	945	905	0.00
42	A"	808	775	0.38
43	A"	736	706	2.93
44	A"	244	234	0.46
45	A"	220	211	2.56
46	A"	134	128	1.29
47	A"	93	89	1.12
48	A"	73	70	0.96

Unscaled Zero Point Vibrational Energy (zpe) 36233.5 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 34722.6 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.55022	0.04044	0.03905

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.502	2.757	0.000
C2	1.431	1.235	0.000
C3	-1.558	-2.608	0.000
O4	-1.417	-1.210	0.000
C5	-0.066	-0.804	0.000
C6	0.000	0.709	0.000
H7	-2.631	-2.829	0.000
H8	2.541	3.109	0.000
H9	1.007	3.176	0.886
H10	1.007	3.176	-0.886
H11	1.965	0.845	0.879
H12	1.965	0.845	-0.879
H13	-1.099	-3.061	0.895
H14	-1.099	-3.061	-0.895
H15	-0.539	1.085	-0.881
H16	-0.539	1.085	0.881
H17	0.449	-1.212	-0.890
H18	0.449	-1.212	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		1.5233	6.1766	4.9255	3.8910	2.5402	6.9489	1.0972	1.0983	1.0983	2.1554	2.1554	6.4357	6.4357	2.7820	2.7820	4.2021	4.2021
C2	1.5233		4.8692	3.7541	2.5299	1.5252	5.7463	2.1779	2.1754	2.1754	1.1006	1.1006	5.0659	5.0659	2.1636	2.1636	2.7835	2.7835
C3	6.1766	4.8692		1.4049	2.3414	3.6644	1.0948	7.0351	6.3892	6.3892	5.0109	5.0109	1.1038	1.1038	3.9309	3.9309	2.6021	2.6021
O4	4.9255	3.7541	1.4049		1.4112	2.3853	2.0234	5.8588	5.0892	5.0892	4.0540	4.0540	2.0807	2.0807	2.6105	2.6105	2.0678	2.0678
C5	3.8910	2.5299	2.3414	1.4112		1.5142	3.2681	4.7021	4.2164	4.2164	2.7597	2.7597	2.6388	2.6388	2.1375	2.1375	1.1063	1.1063
C6	2.5402	1.5252	3.6644	2.3853	1.5142		4.4087	3.4959	2.8085	2.8085	2.1574	2.1574	4.0274	4.0274	1.0994	1.0994	2.1644	2.1644
H7	6.9489	5.7463	1.0948	2.0234	3.2681	4.4087		7.8749	7.0768	7.0768	5.9491	5.9491	1.7894	1.7894	4.5246	4.5246	3.5906	3.5906
H8	1.0972	2.1779	7.0351	5.8588	4.7021	3.4959	7.8749		1.7733	1.7733	2.4967	2.4967	7.2198	7.2198	3.7898	3.7898	4.8831	4.8831
H9	1.0983	2.1754	6.3892	5.0892	4.2164	2.8085	7.0768	1.7733		1.7722	2.5210	3.0777	6.5832	6.8199	3.1444	2.6006	4.7671	4.4239
H10	1.0983	2.1754	6.3892	5.0892	4.2164	2.8085	7.0768	1.7733	1.7722		3.0777	2.5210	6.8199	6.5832	2.6006	3.1444	4.4239	4.7671
H11	2.1554	1.1006	5.0109	4.0540	2.7597	2.1574	5.9491	2.4967	2.5210	3.0777		1.7589	4.9642	5.2719	3.0706	2.5155	3.1080	2.5552
H12	2.1554	1.1006	5.0109	4.0540	2.7597	2.1574	5.9491	2.4967	3.0777	2.5210	1.7589		5.2719	4.9642	2.5155	3.0706	2.5552	3.1080
H13	6.4357	5.0659	1.1038	2.0807	2.6388	4.0274	1.7894	7.2198	6.5832	6.8199	4.9642	5.2719		1.7906	4.5452	4.1836	3.0004	2.4114
H14	6.4357	5.0659	1.1038	2.0807	2.6388	4.0274	1.7894	7.2198	6.8199	6.5832	5.2719	4.9642	1.7906		4.1836	4.5452	2.4114	3.0004
H15	2.7820	2.1636	3.9309	2.6105	2.1375	1.0994	4.5246	3.7898	3.1444	2.6006	3.0706	2.5155	4.5452	4.1836		1.7630	2.5007	3.0646
H16	2.7820	2.1636	3.9309	2.6105	2.1375	1.0994	4.5246	3.7898	2.6006	3.1444	2.5155	3.0706	4.1836	4.5452	1.7630		3.0646	2.5007
H17	4.2021	2.7835	2.6021	2.0678	1.1063	2.1644	3.5906	4.8831	4.7671	4.4239	3.1080	2.5552	3.0004	2.4114	2.5007	3.0646		1.7800
H18	4.2021	2.7835	2.6021	2.0678	1.1063	2.1644	3.5906	4.8831	4.4239	4.7671	2.5552	3.1080	2.4114	3.0004	3.0646	2.5007	1.7800

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	112.871	C1	C2	H11	109.399
C1	C2	H12	109.399	C2	C1	H8	111.384
C2	C1	H9	111.114	C2	C1	H10	111.114
C2	C6	C5	112.684	C2	C6	H15	109.983
C2	C6	H16	109.983	C3	O4	C5	112.496
O4	C3	H7	107.442	O4	C3	H13	111.510
O4	C3	H14	111.510	O4	C5	C6	109.199
O4	C5	H17	109.853	O4	C5	H18	109.853
C5	C6	H15	108.697	C5	C6	H16	108.697
C6	C2	H11	109.431	C6	C2	H12	109.431
C6	C5	H17	110.398	C6	C5	H18	110.398
H7	C3	H13	108.956	H7	C3	H14	108.956
H8	C1	H9	107.744	H8	C1	H10	107.744
H9	C1	H10	107.565	H11	C2	H12	106.083
H13	C3	H14	108.409	H15	C6	H16	106.600
H17	C5	H18	107.120

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.363
2	C	0.676
3	C	0.708
4	O	-0.559
5	C	0.908
6	C	0.501
7	H	-0.324
8	H	-0.129
9	H	-0.121
10	H	-0.121
11	H	-0.283
12	H	-0.283
13	H	-0.081
14	H	-0.081
15	H	-0.282
16	H	-0.282
17	H	-0.304
18	H	-0.304

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

	x	y	z	Total
	0.986	-0.592	0.000	1.151
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.714	1.072	0.000
y	1.072	-37.275	0.000
z	0.000	0.000	-39.620

Traceless
	x	y	z
x	-3.266	1.072	0.000
y	1.072	3.392	0.000
z	0.000	0.000	-0.126

Polar
3z²-r²	-0.252
x²-y²	-4.438
xy	1.072
xz	0.000
yz	0.000

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

	x	y	z
x	10.461	1.423	0.000
y	1.423	12.111	0.000
z	0.000	0.000	9.094

<r²> (average value of r²) Å²

<r²>	293.065
(<r²>)^1/2	17.119

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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: mPW1PW91/aug-cc-pVDZ

States and conformations

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