CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G**

	hartrees
Energy at 0K	-271.518665
Energy at 298.15K	-271.531927
Nuclear repulsion energy	250.096423

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 LSDA/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3077	3020	20.67
2	A'	3070	3013	21.46
3	A'	2983	2927	32.88
4	A'	2976	2921	25.37
5	A'	2960	2905	9.98
6	A'	2890	2836	73.79
7	A'	2851	2798	43.57
8	A'	1480	1452	2.75
9	A'	1456	1428	4.07
10	A'	1448	1421	16.15
11	A'	1438	1411	0.65
12	A'	1432	1405	0.01
13	A'	1422	1395	2.01
14	A'	1385	1359	29.60
15	A'	1361	1335	2.20
16	A'	1333	1308	5.20
17	A'	1241	1218	65.69
18	A'	1219	1196	106.45
19	A'	1181	1159	11.46
20	A'	1116	1095	4.65
21	A'	1084	1064	0.71
22	A'	1061	1041	3.80
23	A'	1010	991	21.79
24	A'	899	883	6.40
25	A'	482	473	1.18
26	A'	384	377	2.97
27	A'	307	301	0.79
28	A'	129	126	0.87
29	A"	3064	3006	29.22
30	A"	3029	2972	28.33
31	A"	2998	2942	3.61
32	A"	2935	2880	51.56
33	A"	2877	2823	71.12
34	A"	1440	1413	10.16
35	A"	1420	1394	9.71
36	A"	1269	1245	0.08
37	A"	1253	1229	0.00
38	A"	1205	1182	2.70
39	A"	1164	1142	4.60
40	A"	1135	1114	0.07
41	A"	916	899	0.15
42	A"	790	775	0.41
43	A"	730	717	5.67
44	A"	259	254	1.44
45	A"	244	239	0.83
46	A"	143	140	1.55
47	A"	102	100	1.32
48	A"	74	73	0.53

Unscaled Zero Point Vibrational Energy (zpe) 35357.8 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 34696.6 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 LSDA/6-31G**

A	B	C
0.54793	0.04130	0.03985

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

Geometric Data calculated at LSDA/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.494	2.725	0.000
C2	1.422	1.216	0.000
C3	-1.536	-2.575	0.000
O4	-1.416	-1.189	0.000
C5	-0.077	-0.795	0.000
C6	0.000	0.704	0.000
H7	-2.608	-2.826	0.000
H8	2.533	3.091	0.000
H9	0.990	3.144	0.888
H10	0.990	3.144	-0.888
H11	1.957	0.813	0.883
H12	1.957	0.813	-0.883
H13	-1.063	-3.034	0.897
H14	-1.063	-3.034	-0.897
H15	-0.543	1.087	-0.885
H16	-0.543	1.087	0.885
H17	0.453	-1.210	-0.893
H18	0.453	-1.210	0.893

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5106	6.1045	4.8774	3.8545	2.5126	6.9023	1.1020	1.1039	1.1039	2.1562	2.1562	6.3645	6.3645	2.7595	2.7595	4.1664	4.1664
C2	1.5106		4.8082	3.7203	2.5084	1.5113	5.7082	2.1800	2.1666	2.1666	1.1077	1.1077	5.0041	5.0041	2.1594	2.1594	2.7601	2.7601
C3	6.1045	4.8082		1.3906	2.3011	3.6211	1.1015	6.9759	6.3148	6.3148	4.9447	4.9447	1.1136	1.1136	3.8961	3.8961	2.5723	2.5723
O4	4.8774	3.7203	1.3906		1.3956	2.3648	2.0250	5.8243	5.0358	5.0358	4.0202	4.0202	2.0817	2.0817	2.5939	2.5939	2.0715	2.0715
C5	3.8545	2.5084	2.3011	1.3956		1.5014	3.2453	4.6818	4.1768	4.1768	2.7386	2.7386	2.6057	2.6057	2.1315	2.1315	1.1181	1.1181
C6	2.5126	1.5113	3.6211	2.3648	1.5014		4.3897	3.4806	2.7788	2.7788	2.1491	2.1491	3.9890	3.9890	1.1068	1.1068	2.1600	2.1600
H7	6.9023	5.7082	1.1015	2.0250	3.2453	4.3897		7.8393	7.0275	7.0275	5.9041	5.9041	1.7993	1.7993	4.5126	4.5126	3.5753	3.5753
H8	1.1020	2.1800	6.9759	5.8243	4.6818	3.4806	7.8393		1.7810	1.7810	2.5109	2.5109	7.1595	7.1595	3.7768	3.7768	4.8603	4.8603
H9	1.1039	2.1666	6.3148	5.0358	4.1768	2.7788	7.0275	1.7810		1.7762	2.5239	3.0831	6.5106	6.7509	3.1187	2.5657	4.7344	4.3868
H10	1.1039	2.1666	6.3148	5.0358	4.1768	2.7788	7.0275	1.7810	1.7762		3.0831	2.5239	6.7509	6.5106	2.5657	3.1187	4.3868	4.7344
H11	2.1562	1.1077	4.9447	4.0202	2.7386	2.1491	5.9041	2.5109	2.5239	3.0831		1.7650	4.8901	5.2038	3.0739	2.5149	3.0823	2.5198
H12	2.1562	1.1077	4.9447	4.0202	2.7386	2.1491	5.9041	2.5109	3.0831	2.5239	1.7650		5.2038	4.8901	2.5149	3.0739	2.5198	3.0823
H13	6.3645	5.0041	1.1136	2.0817	2.6057	3.9890	1.7993	7.1595	6.5106	6.7509	4.8901	5.2038		1.7942	4.5203	4.1542	2.9715	2.3720
H14	6.3645	5.0041	1.1136	2.0817	2.6057	3.9890	1.7993	7.1595	6.7509	6.5106	5.2038	4.8901	1.7942		4.1542	4.5203	2.3720	2.9715
H15	2.7595	2.1594	3.8961	2.5939	2.1315	1.1068	4.5126	3.7768	3.1187	2.5657	3.0739	2.5149	4.5203	4.1542		1.7700	2.5037	3.0706
H16	2.7595	2.1594	3.8961	2.5939	2.1315	1.1068	4.5126	3.7768	2.5657	3.1187	2.5149	3.0739	4.1542	4.5203	1.7700		3.0706	2.5037
H17	4.1664	2.7601	2.5723	2.0715	1.1181	2.1600	3.5753	4.8603	4.7344	4.3868	3.0823	2.5198	2.9715	2.3720	2.5037	3.0706		1.7853
H18	4.1664	2.7601	2.5723	2.0715	1.1181	2.1600	3.5753	4.8603	4.3868	4.7344	2.5198	3.0823	2.3720	2.9715	3.0706	2.5037	1.7853

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	112.504	C1	C2	H11	109.917
C1	C2	H12	109.917	C2	C1	H8	112.167
C2	C1	H9	110.971	C2	C1	H10	110.971
C2	C6	C5	112.732	C2	C6	H15	110.177
C2	C6	H16	110.177	C3	O4	C5	111.354
O4	C3	H7	108.138	O4	C3	H13	111.993
O4	C3	H14	111.993	O4	C5	C6	109.370
O4	C5	H17	110.508	O4	C5	H18	110.508
C5	C6	H15	108.672	C5	C6	H16	108.672
C6	C2	H11	109.318	C6	C2	H12	109.318
C6	C5	H17	110.234	C6	C5	H18	110.234
H7	C3	H13	108.646	H7	C3	H14	108.646
H8	C1	H9	107.690	H8	C1	H10	107.690
H9	C1	H10	107.134	H11	C2	H12	105.632
H13	C3	H14	107.335	H15	C6	H16	106.181
H17	C5	H18	105.948

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.424
2	C	-0.249
3	C	-0.195
4	O	-0.398
5	C	-0.014
6	C	-0.260
7	H	0.149
8	H	0.137
9	H	0.140
10	H	0.140
11	H	0.129
12	H	0.129
13	H	0.119
14	H	0.119
15	H	0.139
16	H	0.139
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
	0.837	-0.534	0.000	0.992
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.814	1.264	0.000
y	1.264	-36.381	0.000
z	0.000	0.000	-39.568

Traceless
	x	y	z
x	-2.839	1.264	0.000
y	1.264	3.810	0.000
z	0.000	0.000	-0.971

Polar
3z²-r²	-1.942
x²-y²	-4.433
xy	1.264
xz	0.000
yz	0.000

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

	x	y	z
x	9.076	1.379	0.000
y	1.379	10.382	0.000
z	0.000	0.000	8.078

<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: LSDA/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: LSDA/6-31G**

States and conformations

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