CCCBDB calculation results Page

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

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-272.899811
Energy at 298.15K	-272.912989
HF Energy	-272.899811
Nuclear repulsion energy	247.362966

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 B97D3/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3064	3019	36.33
2	A'	3047	3003	47.01
3	A'	2982	2940	61.17
4	A'	2974	2931	24.70
5	A'	2962	2919	24.35
6	A'	2908	2866	101.14
7	A'	2885	2844	42.14
8	A'	1502	1481	2.03
9	A'	1485	1464	3.06
10	A'	1475	1454	10.26
11	A'	1470	1449	1.48
12	A'	1465	1444	0.20
13	A'	1448	1427	0.10
14	A'	1400	1380	23.09
15	A'	1385	1365	4.90
16	A'	1362	1342	0.00
17	A'	1279	1261	1.48
18	A'	1194	1177	16.62
19	A'	1116	1099	35.84
20	A'	1091	1076	154.00
21	A'	1047	1032	0.96
22	A'	1007	993	2.37
23	A'	944	931	20.46
24	A'	884	871	9.70
25	A'	484	477	0.78
26	A'	375	369	3.20
27	A'	308	304	0.70
28	A'	133	131	0.92
29	A"	3043	2999	86.01
30	A"	3024	2981	24.55
31	A"	2988	2945	6.18
32	A"	2947	2905	74.82
33	A"	2911	2869	70.12
34	A"	1473	1452	7.20
35	A"	1451	1430	5.87
36	A"	1305	1286	0.06
37	A"	1292	1273	0.00
38	A"	1230	1212	1.93
39	A"	1173	1156	4.97
40	A"	1144	1128	0.22
41	A"	943	929	0.01
42	A"	808	797	0.53
43	A"	738	728	2.57
44	A"	241	238	0.90
45	A"	222	219	2.36
46	A"	129	127	1.56
47	A"	87	86	1.12
48	A"	65	64	0.98

Unscaled Zero Point Vibrational Energy (zpe) 35445.8 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 34935.3 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 B97D3/TZVP

A	B	C
0.54566	0.04000	0.03862

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

Geometric Data calculated at B97D3/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.503	2.774	0.000
C2	1.438	1.245	0.000
C3	-1.561	-2.630	0.000
O4	-1.426	-1.218	0.000
C5	-0.062	-0.806	0.000
C6	0.000	0.714	0.000
H7	-2.631	-2.853	0.000
H8	2.540	3.131	0.000
H9	1.005	3.189	0.885
H10	1.005	3.189	-0.885
H11	1.971	0.855	0.879
H12	1.971	0.855	-0.879
H13	-1.100	-3.083	0.895
H14	-1.100	-3.083	-0.895
H15	-0.536	1.089	-0.882
H16	-0.536	1.089	0.882
H17	0.455	-1.210	-0.890
H18	0.455	-1.210	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		1.5312	6.2124	4.9520	3.9073	2.5508	6.9829	1.0961	1.0970	1.0970	2.1623	2.1623	6.4718	6.4718	2.7886	2.7886	4.2148	4.2148
C2	1.5312		4.8992	3.7774	2.5404	1.5329	5.7747	2.1847	2.1798	2.1798	1.0995	1.0995	5.0958	5.0958	2.1676	2.1676	2.7896	2.7896
C3	6.2124	4.8992		1.4183	2.3608	3.6898	1.0938	7.0712	6.4207	6.4207	5.0388	5.0388	1.1039	1.1039	3.9571	3.9571	2.6216	2.6216
O4	4.9520	3.7774	1.4183		1.4252	2.4012	2.0309	5.8860	5.1105	5.1105	4.0759	4.0759	2.0942	2.0942	2.6255	2.6255	2.0817	2.0817
C5	3.9073	2.5404	2.3608	1.4252		1.5205	3.2851	4.7189	4.2284	4.2284	2.7685	2.7685	2.6577	2.6577	2.1429	2.1429	1.1061	1.1061
C6	2.5508	1.5329	3.6898	2.4012	1.5205		4.4321	3.5064	2.8144	2.8144	2.1629	2.1629	4.0526	4.0526	1.0980	1.0980	2.1679	2.1679
H7	6.9829	5.7747	1.0938	2.0309	3.2851	4.4321		7.9087	7.1071	7.1071	5.9751	5.9751	1.7889	1.7889	4.5504	4.5504	3.6083	3.6083
H8	1.0961	2.1847	7.0712	5.8860	4.7189	3.5064	7.9087		1.7726	1.7726	2.5054	2.5054	7.2567	7.2567	3.7958	3.7958	4.8970	4.8970
H9	1.0970	2.1798	6.4207	5.1105	4.2284	2.8144	7.1071	1.7726		1.7701	2.5260	3.0811	6.6156	6.8509	3.1473	2.6047	4.7753	4.4331
H10	1.0970	2.1798	6.4207	5.1105	4.2284	2.8144	7.1071	1.7726	1.7701		3.0811	2.5260	6.8509	6.6156	2.6047	3.1473	4.4331	4.7753
H11	2.1623	1.0995	5.0388	4.0759	2.7685	2.1629	5.9751	2.5054	2.5260	3.0811		1.7583	4.9936	5.2993	3.0726	2.5182	3.1130	2.5614
H12	2.1623	1.0995	5.0388	4.0759	2.7685	2.1629	5.9751	2.5054	3.0811	2.5260	1.7583		5.2993	4.9936	2.5182	3.0726	2.5614	3.1130
H13	6.4718	5.0958	1.1039	2.0942	2.6577	4.0526	1.7889	7.2567	6.6156	6.8509	4.9936	5.2993		1.7898	4.5695	4.2101	3.0186	2.4344
H14	6.4718	5.0958	1.1039	2.0942	2.6577	4.0526	1.7889	7.2567	6.8509	6.6156	5.2993	4.9936	1.7898		4.2101	4.5695	2.4344	3.0186
H15	2.7886	2.1676	3.9571	2.6255	2.1429	1.0980	4.5504	3.7958	3.1473	2.6047	3.0726	2.5182	4.5695	4.2101		1.7631	2.5039	3.0672
H16	2.7886	2.1676	3.9571	2.6255	2.1429	1.0980	4.5504	3.7958	2.6047	3.1473	2.5182	3.0726	4.2101	4.5695	1.7631		3.0672	2.5039
H17	4.2148	2.7896	2.6216	2.0817	1.1061	2.1679	3.6083	4.8970	4.7753	4.4331	3.1130	2.5614	3.0186	2.4344	2.5039	3.0672		1.7800
H18	4.2148	2.7896	2.6216	2.0817	1.1061	2.1679	3.6083	4.8970	4.4331	4.7753	2.5614	3.1130	2.4344	3.0186	3.0672	2.5039	1.7800

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	112.711	C1	C2	H11	109.470
C1	C2	H12	109.470	C2	C1	H8	111.439
C2	C1	H9	110.992	C2	C1	H10	110.992
C2	C6	C5	112.608	C2	C6	H15	109.852
C2	C6	H16	109.852	C3	O4	C5	112.248
O4	C3	H7	107.181	O4	C3	H13	111.656
O4	C3	H14	111.656	O4	C5	C6	109.166
O4	C5	H17	110.011	O4	C5	H18	110.011
C5	C6	H15	108.773	C5	C6	H16	108.773
C6	C2	H11	109.397	C6	C2	H12	109.397
C6	C5	H17	110.249	C6	C5	H18	110.249
H7	C3	H13	108.979	H7	C3	H14	108.979
H8	C1	H9	107.845	H8	C1	H10	107.845
H9	C1	H10	107.563	H11	C2	H12	106.184
H13	C3	H14	108.330	H15	C6	H16	106.804
H17	C5	H18	107.139

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.324
2	C	-0.176
3	C	-0.172
4	O	-0.240
5	C	-0.086
6	C	-0.143
7	H	0.126
8	H	0.114
9	H	0.103
10	H	0.103
11	H	0.093
12	H	0.093
13	H	0.089
14	H	0.089
15	H	0.095
16	H	0.095
17	H	0.072
18	H	0.072

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

	x	y	z	Total
	0.989	-0.658	0.000	1.188
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.948	1.184	0.000
y	1.184	-37.084	0.000
z	0.000	0.000	-39.934

Traceless
	x	y	z
x	-3.439	1.184	0.000
y	1.184	3.857	0.000
z	0.000	0.000	-0.418

Polar
3z²-r²	-0.836
x²-y²	-4.864
xy	1.184
xz	0.000
yz	0.000

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

	x	y	z
x	10.113	1.430	0.000
y	1.430	11.623	0.000
z	0.000	0.000	8.968

<r²> (average value of r²) Å²

<r²>	295.918
(<r²>)^1/2	17.202

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

using model chemistry: B97D3/TZVP

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: B97D3/TZVP

States and conformations

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