CCCBDB calculation results Page

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

Energy calculated at B1B95/STO-3G

	hartrees
Energy at 0K	-269.463141
Energy at 298.15K	-269.476124
Nuclear repulsion energy	244.742464

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 B1B95/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3510	3100	1.44
2	A'	3460	3056	1.75
3	A'	3373	2979	4.51
4	A'	3362	2969	1.59
5	A'	3337	2947	2.29
6	A'	3257	2876	13.44
7	A'	3245	2865	17.48
8	A'	1697	1499	3.15
9	A'	1689	1492	0.97
10	A'	1678	1482	4.70
11	A'	1674	1478	1.40
12	A'	1663	1469	0.96
13	A'	1596	1409	4.24
14	A'	1577	1393	0.56
15	A'	1549	1368	17.71
16	A'	1498	1323	9.88
17	A'	1392	1229	12.71
18	A'	1287	1137	8.32
19	A'	1229	1085	23.73
20	A'	1210	1069	1.59
21	A'	1159	1023	0.65
22	A'	1124	993	0.18
23	A'	1042	920	2.34
24	A'	986	871	4.64
25	A'	514	454	0.75
26	A'	380	336	0.93
27	A'	328	290	0.29
28	A'	136	120	0.71
29	A"	3511	3100	2.55
30	A"	3486	3078	3.02
31	A"	3467	3061	0.45
32	A"	3384	2988	10.99
33	A"	3357	2964	17.86
34	A"	1685	1487	4.05
35	A"	1649	1456	4.36
36	A"	1426	1259	0.01
37	A"	1401	1237	0.01
38	A"	1340	1183	0.05
39	A"	1240	1095	5.51
40	A"	1191	1052	0.73
41	A"	1026	906	0.11
42	A"	869	768	0.74
43	A"	787	695	6.73
44	A"	255	225	1.80
45	A"	230	203	0.01
46	A"	142	126	0.82
47	A"	90	80	2.03
48	A"	70	61	0.08

Unscaled Zero Point Vibrational Energy (zpe) 39780.1 cm^-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 35125.8 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 B1B95/STO-3G

A	B	C
0.51909	0.03949	0.03802

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

Geometric Data calculated at B1B95/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.572	2.765	0.000
C2	1.469	1.223	0.000
C3	-1.567	-2.637	0.000
O4	-1.508	-1.181	0.000
C5	-0.091	-0.813	0.000
C6	0.000	0.734	0.000
H7	-2.636	-2.914	0.000
H8	2.622	3.083	0.000
H9	1.084	3.186	0.889
H10	1.084	3.186	-0.889
H11	1.986	0.822	0.886
H12	1.986	0.822	-0.886
H13	-1.088	-3.083	0.897
H14	-1.088	-3.083	-0.897
H15	-0.523	1.122	-0.888
H16	-0.523	1.122	0.888
H17	0.430	-1.221	-0.895
H18	0.430	-1.221	0.895

Atom - Atom Distances (Å)

	C1	C2	C3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5444	6.2475	5.0048	3.9454	2.5679	7.0670	1.0981	1.0979	1.0979	2.1746	2.1746	6.4863	6.4863	2.8056	2.8056	4.2412	4.2412
C2	1.5444		4.9119	3.8267	2.5660	1.5489	5.8282	2.1879	2.1883	2.1883	1.1012	1.1012	5.0884	5.0884	2.1831	2.1831	2.8029	2.8029
C3	6.2475	4.9119		1.4574	2.3463	3.7175	1.1037	7.0904	6.4595	6.4595	5.0375	5.0375	1.1101	1.1101	4.0014	4.0014	2.6066	2.6066
O4	5.0048	3.8267	1.4574		1.4633	2.4370	2.0675	5.9362	5.1550	5.1550	4.1232	4.1232	2.1442	2.1442	2.6574	2.6574	2.1343	2.1343
C5	3.9454	2.5660	2.3463	1.4633		1.5498	3.2994	4.7482	4.2619	4.2619	2.7881	2.7881	2.6362	2.6362	2.1725	2.1725	1.1125	1.1125
C6	2.5679	1.5489	3.7175	2.4370	1.5498		4.5001	3.5208	2.8244	2.8244	2.1762	2.1762	4.0689	4.0689	1.1007	1.1007	2.1922	2.1922
H7	7.0670	5.8282	1.1037	2.0675	3.2994	4.5001		7.9754	7.1992	7.1992	6.0083	6.0083	1.7966	1.7966	4.6411	4.6411	3.6143	3.6143
H8	1.0981	2.1879	7.0904	5.9362	4.7482	3.5208	7.9754		1.7797	1.7797	2.5102	2.5102	7.2520	7.2520	3.8111	3.8111	4.9123	4.9123
H9	1.0979	2.1883	6.4595	5.1550	4.2619	2.8244	7.1992	1.7797		1.7783	2.5293	3.0901	6.6343	6.8705	3.1617	2.6153	4.7986	4.4548
H10	1.0979	2.1883	6.4595	5.1550	4.2619	2.8244	7.1992	1.7797	1.7783		3.0901	2.5293	6.8705	6.6343	2.6153	3.1617	4.4548	4.7986
H11	2.1746	1.1012	5.0375	4.1232	2.7881	2.1762	6.0083	2.5102	2.5293	3.0901		1.7723	4.9699	5.2800	3.0866	2.5261	3.1251	2.5681
H12	2.1746	1.1012	5.0375	4.1232	2.7881	2.1762	6.0083	2.5102	3.0901	2.5293	1.7723		5.2800	4.9699	2.5261	3.0866	2.5681	3.1251
H13	6.4863	5.0884	1.1101	2.1442	2.6362	4.0689	1.7966	7.2520	6.6343	6.8705	4.9699	5.2800		1.7934	4.6028	4.2429	2.9967	2.4024
H14	6.4863	5.0884	1.1101	2.1442	2.6362	4.0689	1.7966	7.2520	6.8705	6.6343	5.2800	4.9699	1.7934		4.2429	4.6028	2.4024	2.9967
H15	2.8056	2.1831	4.0014	2.6574	2.1725	1.1007	4.6411	3.8111	3.1617	2.6153	3.0866	2.5261	4.6028	4.2429		1.7750	2.5292	3.0940
H16	2.8056	2.1831	4.0014	2.6574	2.1725	1.1007	4.6411	3.8111	2.6153	3.1617	2.5261	3.0866	4.2429	4.6028	1.7750		3.0940	2.5292
H17	4.2412	2.8029	2.6066	2.1343	1.1125	2.1922	3.6143	4.9123	4.7986	4.4548	3.1251	2.5681	2.9967	2.4024	2.5292	3.0940		1.7891
H18	4.2412	2.8029	2.6066	2.1343	1.1125	2.1922	3.6143	4.9123	4.4548	4.7986	2.5681	3.1251	2.4024	2.9967	3.0940	2.5292	1.7891

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	112.227	C1	C2	H11	109.421
C1	C2	H12	109.421	C2	C1	H8	110.650
C2	C1	H9	110.686	C2	C1	H10	110.686
C2	C6	C5	111.803	C2	C6	H15	109.809
C2	C6	H16	109.809	C3	O4	C5	106.899
O4	C3	H7	106.852	O4	C3	H13	112.555
O4	C3	H14	112.555	O4	C5	C6	107.920
O4	C5	H17	111.175	O4	C5	H18	111.175
C5	C6	H15	108.919	C5	C6	H16	108.919
C6	C2	H11	109.240	C6	C2	H12	109.240
C6	C5	H17	109.764	C6	C5	H18	109.764
H7	C3	H13	108.498	H7	C3	H14	108.498
H8	C1	H9	108.280	H8	C1	H10	108.280
H9	C1	H10	108.168	H11	C2	H12	107.160
H13	C3	H14	107.752	H15	C6	H16	107.474
H17	C5	H18	107.043

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.227
2	C	-0.135
3	C	-0.135
4	O	-0.195
5	C	-0.046
6	C	-0.141
7	H	0.084
8	H	0.076
9	H	0.075
10	H	0.075
11	H	0.071
12	H	0.071
13	H	0.070
14	H	0.070
15	H	0.078
16	H	0.078
17	H	0.064
18	H	0.064

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

	x	y	z	Total
	0.989	-0.558	0.000	1.136
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.529	0.346	0.000
y	0.346	-34.123	0.000
z	0.000	0.000	-36.546

Traceless
	x	y	z
x	-3.195	0.346	0.000
y	0.346	3.414	0.000
z	0.000	0.000	-0.220

Polar
3z²-r²	-0.439
x²-y²	-4.406
xy	0.346
xz	0.000
yz	0.000

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

	x	y	z
x	4.675	0.930	0.000
y	0.930	5.361	0.000
z	0.000	0.000	3.874

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/STO-3G

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: B1B95/STO-3G

States and conformations

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