CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-273.078610
Energy at 298.15K	-273.091921
Nuclear repulsion energy	248.205279

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 B3LYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3105	3002	31.73
2	A'	3087	2984	41.40
3	A'	3026	2925	61.60
4	A'	3021	2920	15.05
5	A'	3007	2906	19.01
6	A'	2965	2866	83.39
7	A'	2941	2842	37.82
8	A'	1530	1479	2.73
9	A'	1513	1463	2.41
10	A'	1505	1455	11.57
11	A'	1498	1448	0.27
12	A'	1492	1442	0.37
13	A'	1477	1428	0.14
14	A'	1426	1379	19.94
15	A'	1414	1367	5.51
16	A'	1389	1342	0.13
17	A'	1303	1260	2.07
18	A'	1223	1182	28.87
19	A'	1152	1114	138.61
20	A'	1128	1090	44.06
21	A'	1068	1032	0.92
22	A'	1027	993	1.74
23	A'	975	942	20.60
24	A'	902	872	7.13
25	A'	488	471	1.06
26	A'	380	367	2.75
27	A'	311	301	0.72
28	A'	137	133	0.80
29	A"	3083	2980	71.02
30	A"	3061	2959	29.10
31	A"	3027	2926	4.43
32	A"	3002	2902	64.09
33	A"	2963	2864	57.37
34	A"	1501	1451	6.76
35	A"	1486	1436	6.08
36	A"	1327	1283	0.08
37	A"	1315	1271	0.02
38	A"	1254	1213	2.35
39	A"	1200	1160	6.17
40	A"	1171	1132	0.40
41	A"	958	926	0.02
42	A"	818	791	0.47
43	A"	746	721	2.78
44	A"	245	237	0.43
45	A"	220	213	2.56
46	A"	134	130	1.22
47	A"	97	94	1.19
48	A"	72	70	0.86

Unscaled Zero Point Vibrational Energy (zpe) 36084.8 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 34879.6 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 B3LYP/cc-pVTZ

A	B	C
0.55284	0.04016	0.03879

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.477	2.782	0.000
C2	1.427	1.255	0.000
C3	-1.552	-2.629	0.000
O4	-1.404	-1.227	0.000
C5	-0.051	-0.811	0.000
C6	0.000	0.706	0.000
H7	-2.618	-2.844	0.000
H8	2.504	3.148	0.000
H9	0.978	3.192	0.881
H10	0.978	3.192	-0.881
H11	1.964	0.875	0.874
H12	1.964	0.875	-0.874
H13	-1.097	-3.084	0.889
H14	-1.097	-3.084	-0.889
H15	-0.541	1.073	-0.876
H16	-0.541	1.073	0.876
H17	0.465	-1.212	-0.885
H18	0.465	-1.212	0.885

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	6.2008	4.9368	3.9042	2.5477	6.9591	1.0908	1.0918	1.0918	2.1541	2.1541	6.4677	6.4677	2.7857	2.7857	4.2142	4.2142
C2	1.5277		4.8948	3.7652	2.5403	1.5291	5.7597	2.1774	2.1744	2.1744	1.0942	1.0942	5.0985	5.0985	2.1621	2.1621	2.7920	2.7920
C3	6.2008	4.8948		1.4095	2.3575	3.6782	1.0884	7.0581	6.4076	6.4076	5.0396	5.0396	1.0976	1.0976	3.9360	3.9360	2.6189	2.6189
O4	4.9368	3.7652	1.4095		1.4157	2.3891	2.0227	5.8661	5.0968	5.0968	4.0648	4.0648	2.0818	2.0818	2.6081	2.6081	2.0681	2.0681
C5	3.9042	2.5403	2.3575	1.4157		1.5177	3.2755	4.7114	4.2257	4.2257	2.7684	2.7684	2.6560	2.6560	2.1346	2.1346	1.1000	1.1000
C6	2.5477	1.5291	3.6782	2.3891	1.5177		4.4117	3.4975	2.8128	2.8128	2.1562	2.1562	4.0449	4.0449	1.0931	1.0931	2.1629	2.1629
H7	6.9591	5.7597	1.0884	2.0227	3.2755	4.4117		7.8834	7.0816	7.0816	5.9660	5.9660	1.7782	1.7782	4.5199	4.5199	3.5997	3.5997
H8	1.0908	2.1774	7.0581	5.8661	4.7114	3.4975	7.8834		1.7627	1.7627	2.4944	2.4944	7.2524	7.2524	3.7877	3.7877	4.8934	4.8934
H9	1.0918	2.1744	6.4076	5.0968	4.2257	2.8128	7.0816	1.7627		1.7613	2.5181	3.0694	6.6104	6.8433	3.1440	2.6073	4.7723	4.4338
H10	1.0918	2.1744	6.4076	5.0968	4.2257	2.8128	7.0816	1.7627	1.7613		3.0694	2.5181	6.8433	6.6104	2.6073	3.1440	4.4338	4.7723
H11	2.1541	1.0942	5.0396	4.0648	2.7684	2.1562	5.9660	2.4944	2.5181	3.0694		1.7487	5.0044	5.3061	3.0622	2.5125	3.1135	2.5690
H12	2.1541	1.0942	5.0396	4.0648	2.7684	2.1562	5.9660	2.4944	3.0694	2.5181	1.7487		5.3061	5.0044	2.5125	3.0622	2.5690	3.1135
H13	6.4677	5.0985	1.0976	2.0818	2.6560	4.0449	1.7782	7.2524	6.6104	6.8433	5.0044	5.3061		1.7788	4.5506	4.1941	3.0157	2.4387
H14	6.4677	5.0985	1.0976	2.0818	2.6560	4.0449	1.7782	7.2524	6.8433	6.6104	5.3061	5.0044	1.7788		4.1941	4.5506	2.4387	3.0157
H15	2.7857	2.1621	3.9360	2.6081	2.1346	1.0931	4.5199	3.7877	3.1440	2.6073	3.0622	2.5125	4.5506	4.1941		1.7523	2.4968	3.0552
H16	2.7857	2.1621	3.9360	2.6081	2.1346	1.0931	4.5199	3.7877	2.6073	3.1440	2.5125	3.0622	4.1941	4.5506	1.7523		3.0552	2.4968
H17	4.2142	2.7920	2.6189	2.0681	1.1000	2.1629	3.5997	4.8934	4.7723	4.4338	3.1135	2.5690	3.0157	2.4387	2.4968	3.0552		1.7692
H18	4.2142	2.7920	2.6189	2.0681	1.1000	2.1629	3.5997	4.8934	4.4338	4.7723	2.5690	3.1135	2.4387	3.0157	3.0552	2.4968	1.7692

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	112.907	C1	C2	H11	109.371
C1	C2	H12	109.371	C2	C1	H8	111.421
C2	C1	H9	111.121	C2	C1	H10	111.121
C2	C6	C5	112.966	C2	C6	H15	109.961
C2	C6	H16	109.961	C3	O4	C5	113.115
O4	C3	H7	107.443	O4	C3	H13	111.665
O4	C3	H14	111.665	O4	C5	C6	109.015
O4	C5	H17	109.955	O4	C5	H18	109.955
C5	C6	H15	108.594	C5	C6	H16	108.594
C6	C2	H11	109.436	C6	C2	H12	109.436
C6	C5	H17	110.417	C6	C5	H18	110.417
H7	C3	H13	108.870	H7	C3	H14	108.870
H8	C1	H9	107.732	H8	C1	H10	107.732
H9	C1	H10	107.534	H11	C2	H12	106.092
H13	C3	H14	108.261	H15	C6	H16	106.547
H17	C5	H18	107.067

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.303	-0.204
2	C	-0.160	0.219
3	C	-0.091	-0.005
4	O	-0.290	-0.323
5	C	0.053	0.067
6	C	-0.144	-0.022
7	H	0.104	0.072
8	H	0.098	0.045
9	H	0.092	0.039
10	H	0.092	0.039
11	H	0.084	-0.052
12	H	0.084	-0.052
13	H	0.057	0.040
14	H	0.057	0.040
15	H	0.088	0.017
16	H	0.088	0.017
17	H	0.046	0.031
18	H	0.046	0.031

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

	x	y	z	Total
	0.922	-0.613	0.000	1.107
CHELPG
AIM
ESP	0.909	-0.660	0.000	1.124

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.781	1.059	0.000
y	1.059	-37.444	0.000
z	0.000	0.000	-39.989

Traceless
	x	y	z
x	-3.065	1.059	0.000
y	1.059	3.441	0.000
z	0.000	0.000	-0.376

Polar
3z²-r²	-0.752
x²-y²	-4.337
xy	1.059
xz	0.000
yz	0.000

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

	x	y	z
x	9.958	1.472	0.000
y	1.472	11.649	0.000
z	0.000	0.000	8.731

<r²> (average value of r²) Å²

<r²>	294.808
(<r²>)^1/2	17.170

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

using model chemistry: B3LYP/cc-pVTZ

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: B3LYP/cc-pVTZ

States and conformations

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