CCCBDB calculation results Page

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

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-271.329049
Energy at 298.15K	-271.342197
Nuclear repulsion energy	243.389217

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 BLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3043	3026	32.40
2	A'	3031	3014	40.34
3	A'	2982	2966	34.55
4	A'	2969	2952	22.62
5	A'	2956	2940	19.29
6	A'	2897	2881	78.22
7	A'	2877	2861	32.21
8	A'	1555	1546	0.28
9	A'	1540	1532	3.66
10	A'	1535	1526	14.66
11	A'	1523	1514	1.64
12	A'	1515	1507	0.50
13	A'	1466	1458	3.23
14	A'	1423	1415	1.67
15	A'	1382	1374	35.49
16	A'	1358	1350	1.47
17	A'	1295	1288	0.56
18	A'	1163	1156	11.09
19	A'	1106	1100	1.42
20	A'	1031	1025	109.73
21	A'	1019	1014	19.28
22	A'	971	966	1.04
23	A'	904	899	5.60
24	A'	851	846	11.84
25	A'	467	464	1.95
26	A'	361	359	2.94
27	A'	299	298	0.92
28	A'	129	128	1.37
29	A"	3035	3018	86.59
30	A"	3020	3003	3.58
31	A"	2979	2963	4.62
32	A"	2923	2907	83.17
33	A"	2901	2885	58.88
34	A"	1532	1524	7.00
35	A"	1507	1499	5.64
36	A"	1328	1320	0.06
37	A"	1312	1305	0.31
38	A"	1236	1230	0.01
39	A"	1167	1161	3.26
40	A"	1118	1112	0.00
41	A"	969	963	0.05
42	A"	829	825	0.40
43	A"	750	746	5.09
44	A"	247	246	0.87
45	A"	233	231	2.10
46	A"	131	130	1.57
47	A"	99	99	2.13
48	A"	65	65	1.23

Unscaled Zero Point Vibrational Energy (zpe) 35510.6 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 35315.3 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 BLYP/3-21G

A	B	C
0.52196	0.03888	0.03748

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

Geometric Data calculated at BLYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.432	2.857	0.000
C2	1.438	1.302	0.000
C3	-1.545	-2.712	0.000
O4	-1.417	-1.247	0.000
C5	-0.002	-0.832	0.000
C6	0.000	0.711	0.000
H7	-2.625	-2.919	0.000
H8	2.460	3.256	0.000
H9	0.911	3.241	0.894
H10	0.911	3.241	-0.894
H11	1.983	0.936	0.890
H12	1.983	0.936	-0.890
H13	-1.086	-3.174	0.898
H14	-1.086	-3.174	-0.898
H15	-0.553	1.056	-0.890
H16	-0.553	1.056	0.890
H17	0.527	-1.219	-0.897
H18	0.527	-1.219	0.897

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5554	6.3148	4.9962	3.9582	2.5805	7.0590	1.1029	1.1035	1.1035	2.1877	2.1877	6.5977	6.5977	2.8245	2.8245	4.2713	4.2713
C2	1.5554		5.0007	3.8273	2.5742	1.5548	5.8590	2.2056	2.1995	2.1995	1.1057	1.1057	5.2168	5.2168	2.1949	2.1949	2.8271	2.8271
C3	6.3148	5.0007		1.4705	2.4320	3.7548	1.1000	7.1874	6.5013	6.5013	5.1524	5.1524	1.1098	1.1098	3.9967	3.9967	2.7065	2.7065
O4	4.9962	3.8273	1.4705		1.4751	2.4166	2.0631	5.9424	5.1343	5.1343	4.1377	4.1377	2.1524	2.1524	2.6159	2.6159	2.1415	2.1415
C5	3.9582	2.5742	2.4320	1.4751		1.5427	3.3525	4.7724	4.2689	4.2689	2.8032	2.8032	2.7330	2.7330	2.1593	2.1593	1.1112	1.1112
C6	2.5805	1.5548	3.7548	2.4166	1.5427		4.4797	3.5403	2.8341	2.8341	2.1854	2.1854	4.1328	4.1328	1.1037	1.1037	2.1927	2.1927
H7	7.0590	5.8590	1.1000	2.0631	3.3525	4.4797		7.9999	7.1592	7.1592	6.0740	6.0740	1.8003	1.8003	4.5706	4.5706	3.6920	3.6920
H8	1.1029	2.2056	7.1874	5.9424	4.7724	3.5403	7.9999		1.7887	1.7887	2.5303	2.5303	7.3985	7.3985	3.8358	3.8358	4.9573	4.9573
H9	1.1035	2.1995	6.5013	5.1343	4.2689	2.8341	7.1592	1.7887		1.7871	2.5425	3.1055	6.7193	6.9541	3.1781	2.6301	4.8221	4.4771
H10	1.1035	2.1995	6.5013	5.1343	4.2689	2.8341	7.1592	1.7887	1.7871		3.1055	2.5425	6.9541	6.7193	2.6301	3.1781	4.4771	4.8221
H11	2.1877	1.1057	5.1524	4.1377	2.8032	2.1854	6.0740	2.5303	2.5425	3.1055		1.7794	5.1301	5.4327	3.1010	2.5392	3.1562	2.6014
H12	2.1877	1.1057	5.1524	4.1377	2.8032	2.1854	6.0740	2.5303	3.1055	2.5425	1.7794		5.4327	5.1301	2.5392	3.1010	2.6014	3.1562
H13	6.5977	5.2168	1.1098	2.1524	2.7330	4.1328	1.8003	7.3985	6.7193	6.9541	5.1301	5.4327		1.7963	4.6240	4.2641	3.1061	2.5345
H14	6.5977	5.2168	1.1098	2.1524	2.7330	4.1328	1.8003	7.3985	6.9541	6.7193	5.4327	5.1301	1.7963		4.2641	4.6240	2.5345	3.1061
H15	2.8245	2.1949	3.9967	2.6159	2.1593	1.1037	4.5706	3.8358	3.1781	2.6301	3.1010	2.5392	4.6240	4.2641		1.7808	2.5188	3.0888
H16	2.8245	2.1949	3.9967	2.6159	2.1593	1.1037	4.5706	3.8358	2.6301	3.1781	2.5392	3.1010	4.2641	4.6240	1.7808		3.0888	2.5188
H17	4.2713	2.8271	2.7065	2.1415	1.1112	2.1927	3.6920	4.9573	4.8221	4.4771	3.1562	2.6014	3.1061	2.5345	2.5188	3.0888		1.7950
H18	4.2713	2.8271	2.7065	2.1415	1.1112	2.1927	3.6920	4.9573	4.4771	4.8221	2.6014	3.1562	2.5345	3.1061	3.0888	2.5188	1.7950

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	112.135	C1	C2	H11	109.430
C1	C2	H12	109.430	C2	C1	H8	110.994
C2	C1	H9	110.474	C2	C1	H10	110.474
C2	C6	C5	112.413	C2	C6	H15	110.145
C2	C6	H16	110.145	C3	O4	C5	111.309
O4	C3	H7	105.861	O4	C3	H13	112.307
O4	C3	H14	112.307	O4	C5	C6	106.385
O4	C5	H17	111.005	O4	C5	H18	111.005
C5	C6	H15	108.215	C5	C6	H16	108.215
C6	C2	H11	109.286	C6	C2	H12	109.286
C6	C5	H17	110.365	C6	C5	H18	110.365
H7	C3	H13	109.118	H7	C3	H14	109.118
H8	C1	H9	108.331	H8	C1	H10	108.331
H9	C1	H10	108.144	H11	C2	H12	107.144
H13	C3	H14	108.052	H15	C6	H16	107.559
H17	C5	H18	107.741

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.514
2	C	-0.355
3	C	-0.302
4	O	-0.433
5	C	-0.104
6	C	-0.352
7	H	0.190
8	H	0.173
9	H	0.176
10	H	0.176
11	H	0.172
12	H	0.172
13	H	0.161
14	H	0.161
15	H	0.185
16	H	0.185
17	H	0.156
18	H	0.156

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

	x	y	z	Total
	0.992	-0.714	0.000	1.222
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.203	1.157	0.000
y	1.157	-35.690	0.000
z	0.000	0.000	-39.774

Traceless
	x	y	z
x	-3.471	1.157	0.000
y	1.157	4.798	0.000
z	0.000	0.000	-1.327

Polar
3z²-r²	-2.654
x²-y²	-5.512
xy	1.157
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	303.520
(<r²>)^1/2	17.422

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

using model chemistry: BLYP/3-21G

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: BLYP/3-21G

States and conformations

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