CCCBDB calculation results Page

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

Energy calculated at B3PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-272.902955
Energy at 298.15K	-272.916234
Nuclear repulsion energy	248.008763

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 B3PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3022	28.25
2	A'	3117	3006	37.72
3	A'	3044	2936	47.41
4	A'	3030	2923	24.53
5	A'	3026	2919	24.76
6	A'	2979	2874	86.50
7	A'	2953	2848	42.42
8	A'	1497	1444	4.76
9	A'	1481	1429	3.00
10	A'	1471	1419	9.72
11	A'	1469	1417	0.36
12	A'	1464	1412	0.16
13	A'	1446	1395	0.80
14	A'	1408	1358	21.46
15	A'	1389	1340	1.51
16	A'	1365	1317	1.94
17	A'	1273	1227	3.22
18	A'	1212	1169	38.79
19	A'	1170	1129	149.38
20	A'	1125	1085	14.54
21	A'	1084	1045	1.10
22	A'	1049	1012	2.47
23	A'	984	949	21.24
24	A'	907	875	5.70
25	A'	487	470	1.00
26	A'	381	368	2.84
27	A'	312	301	0.70
28	A'	137	132	0.82
29	A"	3109	2999	72.03
30	A"	3093	2983	19.71
31	A"	3058	2950	4.12
32	A"	3035	2927	56.87
33	A"	2987	2882	55.40
34	A"	1469	1417	7.31
35	A"	1455	1404	7.91
36	A"	1306	1260	0.04
37	A"	1295	1249	0.02
38	A"	1235	1191	2.11
39	A"	1180	1138	5.02
40	A"	1153	1112	0.30
41	A"	941	908	0.00
42	A"	806	777	0.38
43	A"	733	707	2.94
44	A"	246	237	0.30
45	A"	218	211	2.68
46	A"	133	128	1.17
47	A"	94	91	1.11
48	A"	72	69	1.04

Unscaled Zero Point Vibrational Energy (zpe) 36004.2 cm^-1
Scaled (by 0.9646) Zero Point Vibrational Energy (zpe) 34729.7 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 B3PW91/aug-cc-pVDZ

A	B	C
0.54837	0.04025	0.03887

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

Geometric Data calculated at B3PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.503	2.765	0.000
C2	1.433	1.240	0.000
C3	-1.562	-2.615	0.000
O4	-1.419	-1.214	0.000
C5	-0.063	-0.806	0.000
C6	0.000	0.709	0.000
H7	-2.636	-2.834	0.000
H8	2.544	3.118	0.000
H9	1.007	3.184	0.888
H10	1.007	3.184	-0.888
H11	1.969	0.850	0.881
H12	1.969	0.850	-0.881
H13	-1.102	-3.069	0.897
H14	-1.102	-3.069	-0.897
H15	-0.540	1.085	-0.882
H16	-0.540	1.085	0.882
H17	0.452	-1.215	-0.892
H18	0.452	-1.215	0.892

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5262	6.1915	4.9360	3.8994	2.5465	6.9628	1.0988	1.1003	1.1003	2.1585	2.1585	6.4509	6.4509	2.7880	2.7880	4.2118	4.2118
C2	1.5262		4.8819	3.7624	2.5353	1.5286	5.7586	2.1813	2.1795	2.1795	1.1020	1.1020	5.0789	5.0789	2.1672	2.1672	2.7906	2.7906
C3	6.1915	4.8819		1.4085	2.3489	3.6727	1.0966	7.0511	6.4045	6.4045	5.0247	5.0247	1.1051	1.1051	3.9388	3.9388	2.6097	2.6097
O4	4.9360	3.7624	1.4085		1.4154	2.3895	2.0268	5.8704	5.1004	5.1004	4.0633	4.0633	2.0843	2.0843	2.6146	2.6146	2.0724	2.0724
C5	3.8994	2.5353	2.3489	1.4154		1.5168	3.2760	4.7110	4.2259	4.2259	2.7655	2.7655	2.6457	2.6457	2.1410	2.1410	1.1082	1.1082
C6	2.5465	1.5286	3.6727	2.3895	1.5168		4.4163	3.5031	2.8158	2.8158	2.1615	2.1615	4.0358	4.0358	1.1008	1.1008	2.1686	2.1686
H7	6.9628	5.7586	1.0966	2.0268	3.2760	4.4163		7.8902	7.0909	7.0909	5.9628	5.9628	1.7927	1.7927	4.5314	4.5314	3.5992	3.5992
H8	1.0988	2.1813	7.0511	5.8704	4.7110	3.5031	7.8902		1.7760	1.7760	2.4998	2.4998	7.2361	7.2361	3.7971	3.7971	4.8933	4.8933
H9	1.1003	2.1795	6.4045	5.1004	4.2259	2.8158	7.0909	1.7760		1.7760	2.5249	3.0826	6.5987	6.8358	3.1517	2.6074	4.7782	4.4342
H10	1.1003	2.1795	6.4045	5.1004	4.2259	2.8158	7.0909	1.7760	1.7760		3.0826	2.5249	6.8358	6.5987	2.6074	3.1517	4.4342	4.7782
H11	2.1585	1.1020	5.0247	4.0633	2.7655	2.1615	5.9628	2.4998	2.5249	3.0826		1.7610	4.9783	5.2859	3.0754	2.5199	3.1157	2.5624
H12	2.1585	1.1020	5.0247	4.0633	2.7655	2.1615	5.9628	2.4998	3.0826	2.5249	1.7610		5.2859	4.9783	2.5199	3.0754	2.5624	3.1157
H13	6.4509	5.0789	1.1051	2.0843	2.6457	4.0358	1.7927	7.2361	6.5987	6.8358	4.9783	5.2859		1.7931	4.5534	4.1915	3.0079	2.4184
H14	6.4509	5.0789	1.1051	2.0843	2.6457	4.0358	1.7927	7.2361	6.8358	6.5987	5.2859	4.9783	1.7931		4.1915	4.5534	2.4184	3.0079
H15	2.7880	2.1672	3.9388	2.6146	2.1410	1.1008	4.5314	3.7971	3.1517	2.6074	3.0754	2.5199	4.5534	4.1915		1.7650	2.5050	3.0699
H16	2.7880	2.1672	3.9388	2.6146	2.1410	1.1008	4.5314	3.7971	2.6074	3.1517	2.5199	3.0754	4.1915	4.5534	1.7650		3.0699	2.5050
H17	4.2118	2.7906	2.6097	2.0724	1.1082	2.1686	3.5992	4.8933	4.7782	4.4342	3.1157	2.5624	3.0079	2.4184	2.5050	3.0699		1.7840
H18	4.2118	2.7906	2.6097	2.0724	1.1082	2.1686	3.5992	4.8933	4.4342	4.7782	2.5624	3.1157	2.4184	3.0079	3.0699	2.5050	1.7840

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	112.942	C1	C2	H11	109.365
C1	C2	H12	109.365	C2	C1	H8	111.360
C2	C1	H9	111.120	C2	C1	H10	111.120
C2	C6	C5	112.714	C2	C6	H15	109.952
C2	C6	H16	109.952	C3	O4	C5	112.566
O4	C3	H7	107.360	O4	C3	H13	111.466
O4	C3	H14	111.466	O4	C5	C6	109.118
O4	C5	H17	109.815	O4	C5	H18	109.815
C5	C6	H15	108.718	C5	C6	H16	108.718
C6	C2	H11	109.434	C6	C2	H12	109.434
C6	C5	H17	110.438	C6	C5	H18	110.438
H7	C3	H13	109.028	H7	C3	H14	109.028
H8	C1	H9	107.726	H8	C1	H10	107.726
H9	C1	H10	107.613	H11	C2	H12	106.068
H13	C3	H14	108.441	H15	C6	H16	106.588
H17	C5	H18	107.199

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.428
2	C	0.756
3	C	0.765
4	O	-0.542
5	C	0.939
6	C	0.565
7	H	-0.342
8	H	-0.153
9	H	-0.146
10	H	-0.146
11	H	-0.316
12	H	-0.316
13	H	-0.102
14	H	-0.102
15	H	-0.316
16	H	-0.316
17	H	-0.328
18	H	-0.328

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

	x	y	z	Total
	0.983	-0.585	0.000	1.144
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.722	1.068	0.000
y	1.068	-37.322	0.000
z	0.000	0.000	-39.641

Traceless
	x	y	z
x	-3.241	1.068	0.000
y	1.068	3.360	0.000
z	0.000	0.000	-0.119

Polar
3z²-r²	-0.238
x²-y²	-4.400
xy	1.068
xz	0.000
yz	0.000

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

	x	y	z
x	10.568	1.449	0.000
y	1.449	12.255	0.000
z	0.000	0.000	9.183

<r²> (average value of r²) Å²

<r²>	294.294
(<r²>)^1/2	17.155

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

using model chemistry: B3PW91/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: B3PW91/aug-cc-pVDZ

States and conformations

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