CCCBDB calculation results Page

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

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-272.898958
Energy at 298.15K	-272.912109
HF Energy	-272.898958
Nuclear repulsion energy	247.592464

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3055	3015	34.88
2	A'	3038	2998	46.15
3	A'	2971	2932	67.59
4	A'	2965	2927	19.72
5	A'	2951	2913	22.62
6	A'	2903	2865	100.38
7	A'	2878	2840	43.84
8	A'	1495	1476	3.17
9	A'	1481	1462	1.96
10	A'	1473	1453	10.15
11	A'	1466	1447	0.77
12	A'	1461	1442	0.28
13	A'	1444	1426	0.13
14	A'	1390	1372	16.66
15	A'	1380	1362	6.17
16	A'	1354	1336	0.11
17	A'	1271	1255	2.55
18	A'	1194	1179	17.30
19	A'	1115	1101	79.70
20	A'	1096	1082	117.05
21	A'	1045	1031	1.27
22	A'	1006	993	2.19
23	A'	947	935	20.37
24	A'	883	871	8.33
25	A'	483	476	0.92
26	A'	374	369	3.06
27	A'	308	304	0.71
28	A'	133	131	0.80
29	A"	3033	2994	77.49
30	A"	3011	2972	29.60
31	A"	2976	2937	4.81
32	A"	2942	2904	67.40
33	A"	2902	2864	63.93
34	A"	1470	1451	6.86
35	A"	1454	1435	6.35
36	A"	1300	1283	0.06
37	A"	1287	1270	0.01
38	A"	1226	1210	2.24
39	A"	1170	1154	5.50
40	A"	1145	1130	0.22
41	A"	936	924	0.01
42	A"	800	790	0.42
43	A"	729	720	2.42
44	A"	238	234	0.62
45	A"	218	215	2.20
46	A"	129	127	1.41
47	A"	87	86	1.22
48	A"	65	64	0.64

Unscaled Zero Point Vibrational Energy (zpe) 35337.6 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 34878.2 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 B97D3/6-311+G(3df,2p)

A	B	C
0.54727	0.04006	0.03868

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.510	2.769	0.000
C2	1.440	1.240	0.000
C3	-1.566	-2.624	0.000
O4	-1.426	-1.216	0.000
C5	-0.066	-0.804	0.000
C6	0.000	0.715	0.000
H7	-2.636	-2.845	0.000
H8	2.546	3.123	0.000
H9	1.013	3.185	0.884
H10	1.013	3.185	-0.884
H11	1.971	0.848	0.878
H12	1.971	0.848	-0.878
H13	-1.105	-3.076	0.894
H14	-1.105	-3.076	-0.894
H15	-0.535	1.093	-0.880
H16	-0.535	1.093	0.880
H17	0.450	-1.212	-0.889
H18	0.450	-1.212	0.889

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5309	6.2082	4.9500	3.9051	2.5492	6.9787	1.0950	1.0960	1.0960	2.1620	2.1620	6.4648	6.4648	2.7867	2.7867	4.2141	4.2141
C2	1.5309		4.8948	3.7742	2.5384	1.5324	5.7700	2.1845	2.1789	2.1789	1.0986	1.0986	5.0886	5.0886	2.1673	2.1673	2.7890	2.7890
C3	6.2082	4.8948		1.4147	2.3582	3.6878	1.0928	7.0666	6.4168	6.4168	5.0330	5.0330	1.1026	1.1026	3.9565	3.9565	2.6164	2.6164
O4	4.9500	3.7742	1.4147		1.4215	2.4008	2.0287	5.8831	5.1091	5.1091	4.0709	4.0709	2.0881	2.0881	2.6272	2.6272	2.0757	2.0757
C5	3.9051	2.5384	2.3582	1.4215		1.5207	3.2817	4.7166	4.2260	4.2260	2.7656	2.7656	2.6529	2.6529	2.1437	2.1437	1.1052	1.1052
C6	2.5492	1.5324	3.6878	2.4008	1.5207		4.4295	3.5046	2.8122	2.8122	2.1619	2.1619	4.0483	4.0483	1.0974	1.0974	2.1689	2.1689
H7	6.9787	5.7700	1.0928	2.0287	3.2817	4.4295		7.9039	7.1033	7.1033	5.9691	5.9691	1.7881	1.7881	4.5493	4.5493	3.6024	3.6024
H8	1.0950	2.1845	7.0666	5.8831	4.7166	3.5046	7.9039		1.7705	1.7705	2.5059	2.5059	7.2493	7.2493	3.7935	3.7935	4.8965	4.8965
H9	1.0960	2.1789	6.4168	5.1091	4.2260	2.8122	7.1033	1.7705		1.7680	2.5257	3.0797	6.6091	6.8441	3.1442	2.6026	4.7739	4.4325
H10	1.0960	2.1789	6.4168	5.1091	4.2260	2.8122	7.1033	1.7705	1.7680		3.0797	2.5257	6.8441	6.6091	2.6026	3.1442	4.4325	4.7739
H11	2.1620	1.0986	5.0330	4.0709	2.7656	2.1619	5.9691	2.5059	2.5257	3.0797		1.7565	4.9852	5.2908	3.0714	2.5182	3.1110	2.5605
H12	2.1620	1.0986	5.0330	4.0709	2.7656	2.1619	5.9691	2.5059	3.0797	2.5257	1.7565		5.2908	4.9852	2.5182	3.0714	2.5605	3.1110
H13	6.4648	5.0886	1.1026	2.0881	2.6529	4.0483	1.7881	7.2493	6.6091	6.8441	4.9852	5.2908		1.7880	4.5664	4.2076	3.0114	2.4269
H14	6.4648	5.0886	1.1026	2.0881	2.6529	4.0483	1.7881	7.2493	6.8441	6.6091	5.2908	4.9852	1.7880		4.2076	4.5664	2.4269	3.0114
H15	2.7867	2.1673	3.9565	2.6272	2.1437	1.0974	4.5493	3.7935	3.1442	2.6026	3.0714	2.5182	4.5664	4.2076		1.7604	2.5065	3.0679
H16	2.7867	2.1673	3.9565	2.6272	2.1437	1.0974	4.5493	3.7935	2.6026	3.1442	2.5182	3.0714	4.2076	4.5664	1.7604		3.0679	2.5065
H17	4.2141	2.7890	2.6164	2.0757	1.1052	2.1689	3.6024	4.8965	4.7739	4.4325	3.1110	2.5605	3.0114	2.4269	2.5065	3.0679		1.7776
H18	4.2141	2.7890	2.6164	2.0757	1.1052	2.1689	3.6024	4.8965	4.4325	4.7739	2.5605	3.1110	2.4269	3.0114	3.0679	2.5065	1.7776

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	112.648	C1	C2	H11	109.446
C1	C2	H12	109.446	C2	C1	H8	111.420
C2	C1	H9	111.004	C2	C1	H10	111.004
C2	C6	C5	112.710	C2	C6	H15	109.928
C2	C6	H16	109.928	C3	O4	C5	113.486
O4	C3	H7	107.641	O4	C3	H13	111.805
O4	C3	H14	111.805	O4	C5	C6	109.440
O4	C5	H17	110.202	O4	C5	H18	110.202
C5	C6	H15	108.677	C5	C6	H16	108.677
C6	C2	H11	109.422	C6	C2	H12	109.422
C6	C5	H17	110.051	C6	C5	H18	110.051
H7	C3	H13	108.718	H7	C3	H14	108.718
H8	C1	H9	107.828	H8	C1	H10	107.828
H9	C1	H10	107.590	H11	C2	H12	106.254
H13	C3	H14	108.073	H15	C6	H16	106.728
H17	C5	H18	106.867

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.513
2	C	-0.130
3	C	-0.016
4	O	-0.589
5	C	0.046
6	C	-0.164
7	H	0.103
8	H	0.113
9	H	0.126
10	H	0.126
11	H	0.125
12	H	0.125
13	H	0.097
14	H	0.097
15	H	0.118
16	H	0.118
17	H	0.109
18	H	0.109

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

	x	y	z	Total
	0.974	-0.563	0.000	1.125
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.974	1.033	0.000
y	1.033	-37.615	0.000
z	0.000	0.000	-39.965

Traceless
	x	y	z
x	-3.184	1.033	0.000
y	1.033	3.354	0.000
z	0.000	0.000	-0.170

Polar
3z²-r²	-0.340
x²-y²	-4.359
xy	1.033
xz	0.000
yz	0.000

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

	x	y	z
x	10.717	1.596	0.000
y	1.596	12.564	0.000
z	0.000	0.000	9.240

<r²> (average value of r²) Å²

<r²>	295.649
(<r²>)^1/2	17.194

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

using model chemistry: B97D3/6-311+G(3df,2p)

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: B97D3/6-311+G(3df,2p)

States and conformations

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