CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-272.237374
Energy at 298.15K	-272.250888
HF Energy	-271.230454
Nuclear repulsion energy	257.135285

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 MP2=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3853	3649	17.87
2	A'	3163	2996	62.17
3	A'	3159	2992	49.93
4	A'	3083	2920	32.14
5	A'	3073	2910	26.93
6	A'	3068	2906	10.98
7	A'	3048	2887	34.95
8	A'	1570	1487	0.71
9	A'	1553	1471	13.93
10	A'	1549	1467	12.71
11	A'	1530	1450	3.18
12	A'	1498	1419	2.45
13	A'	1458	1381	7.86
14	A'	1400	1326	0.39
15	A'	1368	1296	31.91
16	A'	1278	1210	34.11
17	A'	1237	1172	4.11
18	A'	1149	1089	2.16
19	A'	1100	1042	87.03
20	A'	1030	976	7.23
21	A'	989	937	9.95
22	A'	827	783	5.72
23	A'	569	539	1.32
24	A'	416	394	7.18
25	A'	335	317	6.26
26	A'	268	254	0.06
27	A'	219	207	2.62
28	A"	3160	2992	13.05
29	A"	3157	2990	5.94
30	A"	3137	2971	43.64
31	A"	3094	2930	43.37
32	A"	3069	2907	19.35
33	A"	1539	1457	2.38
34	A"	1523	1443	0.66
35	A"	1439	1363	14.59
36	A"	1400	1326	0.21
37	A"	1352	1280	0.06
38	A"	1278	1211	0.02
39	A"	1207	1143	5.03
40	A"	1036	982	0.79
41	A"	988	936	0.00
42	A"	946	896	0.90
43	A"	808	765	0.03
44	A"	381	361	0.02
45	A"	284	269	130.24
46	A"	251	238	5.42
47	A"	108	103	0.42
48	A"	57	54	12.60

Unscaled Zero Point Vibrational Energy (zpe) 37001.3 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 35044.0 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 MP2=FULL/6-311G*

A	B	C
0.20153	0.06278	0.05629

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.206	-0.338	2.163
H2	1.206	-0.338	-2.163
H3	0.495	-1.694	-1.278
H4	0.495	-1.694	1.278
H5	2.244	-1.483	-1.304
H6	2.244	-1.483	1.304
H7	0.036	1.503	0.879
H8	0.036	1.503	-0.879
H9	-1.455	-0.479	-0.889
H10	-1.455	-0.479	0.889
C11	1.292	-0.946	-1.258
C12	1.292	-0.946	1.258
C13	0.000	0.849	0.000
C14	-1.348	0.156	0.000
H15	-3.200	0.763	0.000
O16	-2.336	1.182	0.000
H17	2.102	0.572	0.000
C18	1.219	-0.081	0.000

Atom - Atom Distances (Å)

	H1	H2	H3	H4	H5	H6	H7	H8	H9	H10	C11	C12	C13	C14	H15	O16	H17	C18
H1		4.3270	3.7668	1.7689	3.7965	1.7682	2.5313	3.7431	4.0519	2.9542	3.4766	1.0938	2.7465	3.3838	5.0304	4.4199	2.5121	2.1787
H2	4.3270		1.7689	3.7668	1.7682	3.7965	3.7431	2.5313	2.9542	4.0519	1.0938	3.4766	2.7465	3.3838	5.0304	4.4199	2.5121	2.1787
H3	3.7668	1.7689		2.5559	1.7616	3.1258	3.8835	3.2543	2.3306	3.1582	1.0934	2.7619	2.8887	2.9078	4.6179	4.2332	3.0578	2.1817
H4	1.7689	3.7668	2.5559		3.1258	1.7616	3.2543	3.8835	3.1582	2.3306	2.7619	1.0934	2.8887	2.9078	4.6179	4.2332	3.0578	2.1817
H5	3.7965	1.7682	1.7616	3.1258		2.6085	4.3073	3.7376	3.8553	4.4158	1.0937	2.7859	3.4890	4.1583	6.0316	5.4567	2.4382	2.1720
H6	1.7682	3.7965	3.1258	1.7616	2.6085		3.7376	4.3073	4.4158	3.8553	2.7859	1.0937	3.4890	4.1583	6.0316	5.4567	2.4382	2.1720
H7	2.5313	3.7431	3.8835	3.2543	4.3073	3.7376		1.7572	3.0455	2.4803	3.4843	2.7781	1.0959	2.1219	3.4337	2.5497	2.4298	2.1630
H8	3.7431	2.5313	3.2543	3.8835	3.7376	4.3073	1.7572		2.4803	3.0455	2.7781	3.4843	1.0959	2.1219	3.4337	2.5497	2.4298	2.1630
H9	4.0519	2.9542	2.3306	3.1582	3.8553	4.4158	3.0455	2.4803		1.7774	2.8112	3.5180	2.1611	1.0976	2.3189	2.0796	3.8138	2.8459
H10	2.9542	4.0519	3.1582	2.3306	4.4158	3.8553	2.4803	3.0455	1.7774		3.5180	2.8112	2.1611	1.0976	2.3189	2.0796	3.8138	2.8459
C11	3.4766	1.0938	1.0934	2.7619	1.0937	2.7859	3.4843	2.7781	2.8112	3.5180		2.5168	2.5445	3.1258	4.9683	4.3902	2.1315	1.5289
C12	1.0938	3.4766	2.7619	1.0934	2.7859	1.0937	2.7781	3.4843	3.5180	2.8112	2.5168		2.5445	3.1258	4.9683	4.3902	2.1315	1.5289
C13	2.7465	2.7465	2.8887	2.8887	3.4890	3.4890	1.0959	1.0959	2.1611	2.1611	2.5445	2.5445		1.5159	3.2009	2.3593	2.1198	1.5330
C14	3.3838	3.3838	2.9078	2.9078	4.1583	4.1583	2.1219	2.1219	1.0976	1.0976	3.1258	3.1258	1.5159		1.9485	1.4239	3.4750	2.5782
H15	5.0304	5.0304	4.6179	4.6179	6.0316	6.0316	3.4337	3.4337	2.3189	2.3189	4.9683	4.9683	3.2009	1.9485		0.9601	5.3048	4.4986
O16	4.4199	4.4199	4.2332	4.2332	5.4567	5.4567	2.5497	2.5497	2.0796	2.0796	4.3902	4.3902	2.3593	1.4239	0.9601		4.4790	3.7723
H17	2.5121	2.5121	3.0578	3.0578	2.4382	2.4382	2.4298	2.4298	3.8138	3.8138	2.1315	2.1315	2.1198	3.4750	5.3048	4.4790		1.0979
C18	2.1787	2.1787	2.1817	2.1817	2.1720	2.1720	2.1630	2.1630	2.8459	2.8459	1.5289	1.5289	1.5330	2.5782	4.4986	3.7723	1.0979

picture of 1-Butanol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C12	H4	107.951	H1	C12	H6	107.865
H1	C12	C18	111.266	H2	C11	H3	107.951
H2	C11	H5	107.865	H2	C11	C18	111.266
H3	C11	H5	107.314	H3	C11	C18	111.532
H4	C12	H6	107.314	H4	C12	C18	111.532
H5	C11	C18	110.737	H6	C12	C18	110.737
H7	C13	H8	106.589	H7	C13	C14	107.586
H7	C13	C18	109.607	H8	C13	C14	107.586
H8	C13	C18	109.607	H9	C14	H10	108.137
H9	C14	C13	110.546	H9	C14	O16	110.460
H10	C14	C13	110.546	H10	C14	O16	110.460
C11	C18	C12	110.790	C11	C18	C13	112.411
C11	C18	H17	107.337	C12	C18	C13	112.411
C12	C18	H17	107.337	C13	C14	O16	106.708
C13	C18	H17	106.182	C14	C13	C18	115.482
C14	O16	H15	108.048

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂O (1-Butanol, 3-methyl-)

using model chemistry: MP2=FULL/6-311G*

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 (1-Butanol, 3-methyl-)

using model chemistry: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₅H₁₂O (1-Butanol, 3-methyl-)