CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-51.458147
Energy at 298.15K	-51.471360
Nuclear repulsion energy	142.417690

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3103	3008	48.71
2	A'	3078	2984	61.84
3	A'	3018	2925	61.56
4	A'	3008	2916	27.00
5	A'	2997	2905	39.35
6	A'	2958	2867	104.37
7	A'	2936	2846	41.89
8	A'	1536	1489	1.66
9	A'	1520	1473	3.15
10	A'	1510	1464	12.32
11	A'	1504	1458	0.56
12	A'	1498	1452	0.39
13	A'	1482	1437	0.70
14	A'	1430	1386	31.64
15	A'	1417	1374	2.80
16	A'	1384	1341	0.58
17	A'	1291	1251	2.41
18	A'	1218	1181	31.50
19	A'	1144	1109	151.29
20	A'	1118	1084	37.15
21	A'	1055	1022	0.90
22	A'	1016	985	2.02
23	A'	968	939	23.02
24	A'	892	864	6.66
25	A'	480	465	0.98
26	A'	373	361	2.98
27	A'	307	298	0.81
28	A'	135	131	0.89
29	A"	3078	2984	121.59
30	A"	3060	2966	26.28
31	A"	3023	2930	8.28
32	A"	3003	2911	91.96
33	A"	2967	2877	67.65
34	A"	1509	1462	7.10
35	A"	1493	1447	5.50
36	A"	1322	1281	0.08
37	A"	1310	1270	0.00
38	A"	1247	1209	3.03
39	A"	1191	1154	5.97
40	A"	1166	1130	0.28
41	A"	946	917	0.08
42	A"	808	784	0.57
43	A"	736	713	2.30
44	A"	241	233	1.01
45	A"	224	217	2.58
46	A"	133	129	1.55
47	A"	93	90	1.18
48	A"	71	69	0.99

Unscaled Zero Point Vibrational Energy (zpe) 35996.4 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 34894.9 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/CEP-121G*

A	B	C
0.54129	0.03949	0.03812

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.509	2.798	0.000
C2	1.448	1.255	0.000
C3	-1.590	-2.633	0.000
O4	-1.438	-1.218	0.000
C5	-0.065	-0.816	0.000
C6	0.000	0.717	0.000
H7	-2.665	-2.845	0.000
H8	2.547	3.156	0.000
H9	1.011	3.214	0.886
H10	1.011	3.214	-0.886
H11	1.985	0.869	0.881
H12	1.985	0.869	-0.881
H13	-1.135	-3.091	0.896
H14	-1.135	-3.091	-0.896
H15	-0.540	1.089	-0.882
H16	-0.540	1.089	0.882
H17	0.448	-1.225	-0.891
H18	0.448	-1.225	0.891

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5440	6.2533	4.9811	3.9419	2.5708	7.0189	1.0980	1.0987	1.0987	2.1726	2.1726	6.5175	6.5175	2.8103	2.8103	4.2546	4.2546
C2	1.5440		4.9345	3.8005	2.5649	1.5448	5.8073	2.1960	2.1943	2.1943	1.1010	1.1010	5.1347	5.1347	2.1815	2.1815	2.8184	2.8184
C3	6.2533	4.9345		1.4237	2.3724	3.7082	1.0954	7.1158	6.4613	6.4613	5.0817	5.0817	1.1043	1.1043	3.9672	3.9672	2.6329	2.6329
O4	4.9811	3.8005	1.4237		1.4306	2.4104	2.0379	5.9172	5.1409	5.1409	4.1044	4.1044	2.0988	2.0988	2.6281	2.6281	2.0859	2.0859
C5	3.9419	2.5649	2.3724	1.4306		1.5342	3.2978	4.7542	4.2648	4.2648	2.7960	2.7960	2.6691	2.6691	2.1529	2.1529	1.1065	1.1065
C6	2.5708	1.5448	3.7082	2.4104	1.5342		4.4482	3.5269	2.8367	2.8367	2.1766	2.1766	4.0733	4.0733	1.0996	1.0996	2.1826	2.1826
H7	7.0189	5.8073	1.0954	2.0379	3.2978	4.4482		7.9485	7.1426	7.1426	6.0158	6.0158	1.7901	1.7901	4.5575	4.5575	3.6206	3.6206
H8	1.0980	2.1960	7.1158	5.9172	4.7542	3.5269	7.9485		1.7742	1.7742	2.5142	2.5142	7.3070	7.3070	3.8187	3.8187	4.9389	4.9389
H9	1.0987	2.1943	6.4613	5.1409	4.2648	2.8367	7.1426	1.7742		1.7728	2.5389	3.0933	6.6611	6.8953	3.1704	2.6312	4.8148	4.4746
H10	1.0987	2.1943	6.4613	5.1409	4.2648	2.8367	7.1426	1.7742	1.7728		3.0933	2.5389	6.8953	6.6611	2.6312	3.1704	4.4746	4.8148
H11	2.1726	1.1010	5.0817	4.1044	2.7960	2.1766	6.0158	2.5142	2.5389	3.0933		1.7613	5.0418	5.3455	3.0872	2.5344	3.1443	2.5975
H12	2.1726	1.1010	5.0817	4.1044	2.7960	2.1766	6.0158	2.5142	3.0933	2.5389	1.7613		5.3455	5.0418	2.5344	3.0872	2.5975	3.1443
H13	6.5175	5.1347	1.1043	2.0988	2.6691	4.0733	1.7901	7.3070	6.6611	6.8953	5.0418	5.3455		1.7912	4.5819	4.2229	3.0303	2.4474
H14	6.5175	5.1347	1.1043	2.0988	2.6691	4.0733	1.7901	7.3070	6.8953	6.6611	5.3455	5.0418	1.7912		4.2229	4.5819	2.4474	3.0303
H15	2.8103	2.1815	3.9672	2.6281	2.1529	1.0996	4.5575	3.8187	3.1704	2.6312	3.0872	2.5344	4.5819	4.2229		1.7645	2.5161	3.0784
H16	2.8103	2.1815	3.9672	2.6281	2.1529	1.0996	4.5575	3.8187	2.6312	3.1704	2.5344	3.0872	4.2229	4.5819	1.7645		3.0784	2.5161
H17	4.2546	2.8184	2.6329	2.0859	1.1065	2.1826	3.6206	4.9389	4.8148	4.4746	3.1443	2.5975	3.0303	2.4474	2.5161	3.0784		1.7827
H18	4.2546	2.8184	2.6329	2.0859	1.1065	2.1826	3.6206	4.9389	4.4746	4.8148	2.5975	3.1443	2.4474	3.0303	3.0784	2.5161	1.7827

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	112.673	C1	C2	H11	109.305
C1	C2	H12	109.305	C2	C1	H8	111.323
C2	C1	H9	111.150	C2	C1	H10	111.150
C2	C6	C5	112.824	C2	C6	H15	110.023
C2	C6	H16	110.023	C3	O4	C5	112.438
O4	C3	H7	107.272	O4	C3	H13	111.623
O4	C3	H14	111.623	O4	C5	C6	108.734
O4	C5	H17	109.948	O4	C5	H18	109.948
C5	C6	H15	108.529	C5	C6	H16	108.529
C6	C2	H11	109.560	C6	C2	H12	109.560
C6	C5	H17	110.441	C6	C5	H18	110.441
H7	C3	H13	108.934	H7	C3	H14	108.934
H8	C1	H9	107.736	H8	C1	H10	107.736
H9	C1	H10	107.568	H11	C2	H12	106.233
H13	C3	H14	108.391	H15	C6	H16	106.709
H17	C5	H18	107.321

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.520
2	C	-0.246
3	C	-0.325
4	O	-0.258
5	C	-0.155
6	C	-0.262
7	H	0.180
8	H	0.168
9	H	0.157
10	H	0.157
11	H	0.143
12	H	0.143
13	H	0.138
14	H	0.138
15	H	0.152
16	H	0.152
17	H	0.118
18	H	0.118

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

	x	y	z	Total
	0.991	-0.715	0.000	1.222
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.890	1.210	0.000
y	1.210	-37.018	0.000
z	0.000	0.000	-39.903

Traceless
	x	y	z
x	-3.429	1.210	0.000
y	1.210	3.879	0.000
z	0.000	0.000	-0.449

Polar
3z²-r²	-0.899
x²-y²	-4.872
xy	1.210
xz	0.000
yz	0.000

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

	x	y	z
x	9.760	1.356	0.000
y	1.356	11.106	0.000
z	0.000	0.000	8.658

<r²> (average value of r²) Å²

<r²>	243.402
(<r²>)^1/2	15.601

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

using model chemistry: B3LYP/CEP-121G*

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/CEP-121G*

States and conformations

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