CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-271.485244
Energy at 298.15K	-271.498569
Nuclear repulsion energy	245.498409

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	3017	29.55
2	A'	3112	3003	36.11
3	A'	3064	2956	29.59
4	A'	3046	2939	21.40
5	A'	3037	2930	19.08
6	A'	2987	2883	66.53
7	A'	2970	2866	27.67
8	A'	1593	1537	0.68
9	A'	1577	1521	6.93
10	A'	1572	1517	13.54
11	A'	1559	1504	1.56
12	A'	1551	1497	0.30
13	A'	1510	1457	1.72
14	A'	1462	1410	2.96
15	A'	1428	1378	33.19
16	A'	1400	1351	0.77
17	A'	1333	1286	0.11
18	A'	1203	1161	16.73
19	A'	1143	1103	2.68
20	A'	1099	1060	126.77
21	A'	1060	1023	1.64
22	A'	1010	974	0.36
23	A'	941	908	8.59
24	A'	891	859	11.69
25	A'	481	464	2.19
26	A'	374	361	3.10
27	A'	309	298	1.11
28	A'	133	129	1.61
29	A"	3117	3008	80.11
30	A"	3103	2994	0.81
31	A"	3063	2955	4.37
32	A"	3021	2915	72.53
33	A"	2997	2892	52.47
34	A"	1568	1513	8.23
35	A"	1550	1495	6.97
36	A"	1363	1315	0.05
37	A"	1350	1303	0.29
38	A"	1274	1229	0.12
39	A"	1206	1163	4.33
40	A"	1158	1118	0.03
41	A"	995	960	0.06
42	A"	850	820	0.48
43	A"	768	741	5.34
44	A"	252	243	0.82
45	A"	234	226	2.70
46	A"	135	130	1.89
47	A"	104	100	2.28
48	A"	69	66	1.55

Unscaled Zero Point Vibrational Energy (zpe) 36572.7 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 35289.0 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/3-21G

A	B	C
0.53260	0.03952	0.03811

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.426	2.831	0.000
C2	1.429	1.287	0.000
C3	-1.541	-2.684	0.000
O4	-1.401	-1.238	0.000
C5	-0.005	-0.824	0.000
C6	0.000	0.706	0.000
H7	-2.614	-2.888	0.000
H8	2.448	3.227	0.000
H9	0.909	3.213	0.887
H10	0.909	3.213	-0.887
H11	1.970	0.922	0.884
H12	1.970	0.922	-0.884
H13	-1.087	-3.144	0.892
H14	-1.087	-3.144	-0.892
H15	-0.548	1.052	-0.884
H16	-0.548	1.052	0.884
H17	0.519	-1.209	-0.890
H18	0.519	-1.209	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		1.5437	6.2627	4.9552	3.9252	2.5588	7.0021	1.0955	1.0961	1.0961	2.1723	2.1723	6.5432	6.5432	2.8012	2.8012	4.2352	4.2352
C2	1.5437		4.9593	3.7934	2.5523	1.5427	5.8121	2.1908	2.1835	2.1835	1.0982	1.0982	5.1734	5.1734	2.1790	2.1790	2.8022	2.8022
C3	6.2627	4.9593		1.4526	2.4124	3.7244	1.0923	7.1310	6.4473	6.4473	5.1101	5.1101	1.1012	1.1012	3.9653	3.9653	2.6858	2.6858
O4	4.9552	3.7934	1.4526		1.4563	2.3970	2.0475	5.8951	5.0931	5.0931	4.1004	4.1004	2.1274	2.1274	2.5987	2.5987	2.1169	2.1169
C5	3.9252	2.5523	2.4124	1.4563		1.5304	3.3267	4.7356	4.2334	4.2334	2.7804	2.7804	2.7109	2.7109	2.1436	2.1436	1.1027	1.1027
C6	2.5588	1.5427	3.7244	2.3970	1.5304		4.4445	3.5133	2.8102	2.8102	2.1696	2.1696	4.0993	4.0993	1.0962	1.0962	2.1751	2.1751
H7	7.0021	5.8121	1.0923	2.0475	3.3267	4.4445		7.9381	7.1008	7.1008	6.0259	6.0259	1.7868	1.7868	4.5353	4.5353	3.6646	3.6646
H8	1.0955	2.1908	7.1310	5.8951	4.7356	3.5133	7.9381		1.7765	1.7765	2.5140	2.5140	7.3403	7.3403	3.8065	3.8065	4.9183	4.9183
H9	1.0961	2.1835	6.4473	5.0931	4.2334	2.8102	7.1008	1.7765		1.7749	2.5246	3.0839	6.6633	6.8967	3.1518	2.6068	4.7821	4.4393
H10	1.0961	2.1835	6.4473	5.0931	4.2334	2.8102	7.1008	1.7765	1.7749		3.0839	2.5246	6.8967	6.6633	2.6068	3.1518	4.4393	4.7821
H11	2.1723	1.0982	5.1101	4.1004	2.7804	2.1696	6.0259	2.5140	2.5246	3.0839		1.7673	5.0873	5.3882	3.0794	2.5214	3.1296	2.5782
H12	2.1723	1.0982	5.1101	4.1004	2.7804	2.1696	6.0259	2.5140	3.0839	2.5246	1.7673		5.3882	5.0873	2.5214	3.0794	2.5782	3.1296
H13	6.5432	5.1734	1.1012	2.1274	2.7109	4.0993	1.7868	7.3403	6.6633	6.8967	5.0873	5.3882		1.7832	4.5879	4.2303	3.0823	2.5149
H14	6.5432	5.1734	1.1012	2.1274	2.7109	4.0993	1.7868	7.3403	6.8967	6.6633	5.3882	5.0873	1.7832		4.2303	4.5879	2.5149	3.0823
H15	2.8012	2.1790	3.9653	2.5987	2.1436	1.0962	4.5353	3.8065	3.1518	2.6068	3.0794	2.5214	4.5879	4.2303		1.7684	2.5000	3.0658
H16	2.8012	2.1790	3.9653	2.5987	2.1436	1.0962	4.5353	3.8065	2.6068	3.1518	2.5214	3.0794	4.2303	4.5879	1.7684		3.0658	2.5000
H17	4.2352	2.8022	2.6858	2.1169	1.1027	2.1751	3.6646	4.9183	4.7821	4.4393	3.1296	2.5782	3.0823	2.5149	2.5000	3.0658		1.7809
H18	4.2352	2.8022	2.6858	2.1169	1.1027	2.1751	3.6646	4.9183	4.4393	4.7821	2.5782	3.1296	2.5149	3.0823	3.0658	2.5000	1.7809

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	112.007	C1	C2	H11	109.461
C1	C2	H12	109.461	C2	C1	H8	111.082
C2	C1	H9	110.466	C2	C1	H10	110.466
C2	C6	C5	112.309	C2	C6	H15	110.174
C2	C6	H16	110.174	C3	O4	C5	112.054
O4	C3	H7	106.267	O4	C3	H13	112.093
O4	C3	H14	112.093	O4	C5	C6	106.724
O4	C5	H17	110.878	O4	C5	H18	110.878
C5	C6	H15	108.254	C5	C6	H16	108.254
C6	C2	H11	109.324	C6	C2	H12	109.324
C6	C5	H17	110.336	C6	C5	H18	110.336
H7	C3	H13	109.094	H7	C3	H14	109.094
H8	C1	H9	108.310	H8	C1	H10	108.310
H9	C1	H10	108.113	H11	C2	H12	107.140
H13	C3	H14	108.130	H15	C6	H16	107.528
H17	C5	H18	107.713

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.548	-0.315
2	C	-0.389	0.093
3	C	-0.309	-0.039
4	O	-0.486	-0.360
5	C	-0.099	0.078
6	C	-0.384	-0.112
7	H	0.203	0.091
8	H	0.186	0.084
9	H	0.188	0.082
10	H	0.188	0.082
11	H	0.186	0.000
12	H	0.186	0.000
13	H	0.171	0.058
14	H	0.171	0.058
15	H	0.200	0.059
16	H	0.200	0.059
17	H	0.168	0.042
18	H	0.168	0.042

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

	x	y	z	Total
	1.057	-0.809	0.000	1.331
CHELPG
AIM
ESP	1.034	-0.833	0.000	1.328

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.239	1.193	0.000
y	1.193	-35.317	0.000
z	0.000	0.000	-39.609

Traceless
	x	y	z
x	-3.776	1.193	0.000
y	1.193	5.107	0.000
z	0.000	0.000	-1.331

Polar
3z²-r²	-2.662
x²-y²	-5.922
xy	1.193
xz	0.000
yz	0.000

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

	x	y	z
x	8.193	1.365	0.000
y	1.365	9.525	0.000
z	0.000	0.000	7.201

<r²> (average value of r²) Å²

<r²>	298.821
(<r²>)^1/2	17.286

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

using model chemistry: B3LYP/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: B3LYP/3-21G

States and conformations

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