CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-272.883233
Energy at 298.15K	-272.896554
Nuclear repulsion energy	248.141741

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3024	28.90
2	A'	3124	3015	32.61
3	A'	3041	2934	48.68
4	A'	3036	2930	18.59
5	A'	3023	2917	26.64
6	A'	2969	2865	84.34
7	A'	2943	2840	40.24
8	A'	1504	1451	1.56
9	A'	1481	1430	3.09
10	A'	1475	1423	12.10
11	A'	1469	1418	0.30
12	A'	1463	1411	0.05
13	A'	1455	1404	0.30
14	A'	1417	1367	34.21
15	A'	1396	1347	0.53
16	A'	1371	1323	2.66
17	A'	1276	1232	2.78
18	A'	1219	1176	81.57
19	A'	1186	1145	122.78
20	A'	1130	1091	6.80
21	A'	1090	1052	0.72
22	A'	1053	1016	2.81
23	A'	997	962	21.97
24	A'	912	880	5.34
25	A'	486	469	1.10
26	A'	383	369	2.60
27	A'	310	299	0.66
28	A'	135	130	0.79
29	A"	3118	3009	49.58
30	A"	3091	2983	36.04
31	A"	3057	2950	5.69
32	A"	3022	2916	63.83
33	A"	2976	2872	69.47
34	A"	1467	1416	6.97
35	A"	1452	1401	6.40
36	A"	1310	1264	0.05
37	A"	1295	1250	0.07
38	A"	1236	1192	2.17
39	A"	1185	1144	6.46
40	A"	1155	1115	0.18
41	A"	944	911	0.00
42	A"	812	784	0.52
43	A"	747	721	3.77
44	A"	254	245	0.49
45	A"	228	220	2.43
46	A"	137	132	1.07
47	A"	100	96	1.16
48	A"	73	71	0.90

Unscaled Zero Point Vibrational Energy (zpe) 36067.4 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 34805.0 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 B3PW91/cc-pVDZ

A	B	C
0.54798	0.04034	0.03895

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.475	2.776	0.000
C2	1.424	1.252	0.000
C3	-1.547	-2.616	0.000
O4	-1.404	-1.221	0.000
C5	-0.054	-0.814	0.000
C6	0.000	0.702	0.000
H7	-2.623	-2.839	0.000
H8	2.513	3.146	0.000
H9	0.973	3.194	0.888
H10	0.973	3.194	-0.888
H11	1.967	0.866	0.882
H12	1.967	0.866	-0.882
H13	-1.088	-3.082	0.896
H14	-1.088	-3.082	-0.896
H15	-0.550	1.071	-0.883
H16	-0.550	1.071	0.883
H17	0.472	-1.220	-0.891
H18	0.472	-1.220	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		1.5249	6.1819	4.9262	3.9026	2.5457	6.9520	1.1012	1.1025	1.1025	2.1607	2.1607	6.4576	6.4576	2.7912	2.7912	4.2161	4.2161
C2	1.5249		4.8776	3.7565	2.5405	1.5265	5.7547	2.1843	2.1818	2.1818	1.1054	1.1054	5.0895	5.0895	2.1700	2.1700	2.7955	2.7955
C3	6.1819	4.8776		1.4029	2.3402	3.6610	1.0993	7.0487	6.3947	6.3947	5.0252	5.0252	1.1093	1.1093	3.9207	3.9207	2.6112	2.6112
O4	4.9262	3.7565	1.4029		1.4095	2.3805	2.0262	5.8657	5.0914	5.0914	4.0614	4.0614	2.0898	2.0898	2.6004	2.6004	2.0765	2.0765
C5	3.9026	2.5405	2.3402	1.4095		1.5168	3.2712	4.7191	4.2313	4.2313	2.7723	2.7723	2.6492	2.6492	2.1401	2.1401	1.1119	1.1119
C6	2.5457	1.5265	3.6610	2.3805	1.5168		4.4066	3.5053	2.8184	2.8184	2.1621	2.1621	4.0382	4.0382	1.1041	1.1041	2.1707	2.1707
H7	6.9520	5.7547	1.0993	2.0262	3.2712	4.4066		7.8865	7.0788	7.0788	5.9646	5.9646	1.7940	1.7940	4.5130	4.5130	3.6047	3.6047
H8	1.1012	2.1843	7.0487	5.8657	4.7191	3.5053	7.8865		1.7784	1.7784	2.5045	2.5045	7.2499	7.2499	3.8033	3.8033	4.9014	4.9014
H9	1.1025	2.1818	6.3947	5.0914	4.2313	2.8184	7.0788	1.7784		1.7764	2.5312	3.0884	6.6056	6.8424	3.1561	2.6121	4.7853	4.4422
H10	1.1025	2.1818	6.3947	5.0914	4.2313	2.8184	7.0788	1.7784	1.7764		3.0884	2.5312	6.8424	6.6056	2.6121	3.1561	4.4422	4.7853
H11	2.1607	1.1054	5.0252	4.0614	2.7723	2.1621	5.9646	2.5045	2.5312	3.0884		1.7630	4.9926	5.2997	3.0812	2.5257	3.1196	2.5669
H12	2.1607	1.1054	5.0252	4.0614	2.7723	2.1621	5.9646	2.5045	3.0884	2.5312	1.7630		5.2997	4.9926	2.5257	3.0812	2.5669	3.1196
H13	6.4576	5.0895	1.1093	2.0898	2.6492	4.0382	1.7940	7.2499	6.6056	6.8424	4.9926	5.2997		1.7928	4.5506	4.1882	3.0162	2.4292
H14	6.4576	5.0895	1.1093	2.0898	2.6492	4.0382	1.7940	7.2499	6.8424	6.6056	5.2997	4.9926	1.7928		4.1882	4.5506	2.4292	3.0162
H15	2.7912	2.1700	3.9207	2.6004	2.1401	1.1041	4.5130	3.8033	3.1561	2.6121	3.0812	2.5257	4.5506	4.1882		1.7665	2.5090	3.0732
H16	2.7912	2.1700	3.9207	2.6004	2.1401	1.1041	4.5130	3.8033	2.6121	3.1561	2.5257	3.0812	4.1882	4.5506	1.7665		3.0732	2.5090
H17	4.2161	2.7955	2.6112	2.0765	1.1119	2.1707	3.6047	4.9014	4.7853	4.4422	3.1196	2.5669	3.0162	2.4292	2.5090	3.0732		1.7828
H18	4.2161	2.7955	2.6112	2.0765	1.1119	2.1707	3.6047	4.9014	4.4422	4.7853	2.5669	3.1196	2.4292	3.0162	3.0732	2.5090	1.7828

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	113.081	C1	C2	H11	109.434
C1	C2	H12	109.434	C2	C1	H8	111.546
C2	C1	H9	111.264	C2	C1	H10	111.264
C2	C6	C5	113.183	C2	C6	H15	110.121
C2	C6	H16	110.121	C3	O4	C5	112.634
O4	C3	H7	107.530	O4	C3	H13	112.060
O4	C3	H14	112.060	O4	C5	C6	108.822
O4	C5	H17	110.329	O4	C5	H18	110.329
C5	C6	H15	108.453	C5	C6	H16	108.453
C6	C2	H11	109.425	C6	C2	H12	109.425
C6	C5	H17	110.385	C6	C5	H18	110.385
H7	C3	H13	108.639	H7	C3	H14	108.639
H8	C1	H9	107.613	H8	C1	H10	107.613
H9	C1	H10	107.335	H11	C2	H12	105.780
H13	C3	H14	107.820	H15	C6	H16	106.253
H17	C5	H18	106.583

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.070
2	C	-0.120
3	C	0.072
4	O	-0.327
5	C	0.122
6	C	-0.077
7	H	0.047
8	H	0.038
9	H	0.042
10	H	0.042
11	H	0.035
12	H	0.035
13	H	0.023
14	H	0.023
15	H	0.040
16	H	0.040
17	H	0.018
18	H	0.018

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

	x	y	z	Total
	0.856	-0.595	0.000	1.043
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.830	1.081	0.000
y	1.081	-36.535	0.000
z	0.000	0.000	-39.412

Traceless
	x	y	z
x	-2.857	1.081	0.000
y	1.081	3.586	0.000
z	0.000	0.000	-0.729

Polar
3z²-r²	-1.458
x²-y²	-4.295
xy	1.081
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>	293.522
(<r²>)^1/2	17.132

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

using model chemistry: B3PW91/cc-pVDZ

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: B3PW91/cc-pVDZ

States and conformations

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