CCCBDB calculation results Page

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

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-272.066443
Energy at 298.15K	-272.079986
HF Energy	-271.174849
Nuclear repulsion energy	256.293488

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 MP3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3820	3586	19.38
2	A'	3173	2978	46.29
3	A'	3172	2978	66.34
4	A'	3101	2911	17.62
5	A'	3095	2905	30.93
6	A'	3078	2889	13.34
7	A'	3062	2874	35.01
8	A'	1596	1498	1.79
9	A'	1572	1475	9.95
10	A'	1569	1472	8.17
11	A'	1554	1459	2.87
12	A'	1517	1424	4.16
13	A'	1483	1392	4.62
14	A'	1424	1336	1.92
15	A'	1397	1311	28.30
16	A'	1293	1213	40.79
17	A'	1254	1177	3.00
18	A'	1164	1093	1.33
19	A'	1119	1050	84.08
20	A'	1039	976	4.81
21	A'	994	933	9.99
22	A'	829	778	4.83
23	A'	575	540	1.23
24	A'	418	392	6.60
25	A'	336	315	5.99
26	A'	264	247	0.01
27	A'	221	207	2.45
28	A"	3171	2976	19.91
29	A"	3168	2973	0.09
30	A"	3146	2952	41.82
31	A"	3099	2909	64.04
32	A"	3090	2900	1.88
33	A"	1559	1464	1.35
34	A"	1548	1453	0.64
35	A"	1467	1377	9.81
36	A"	1424	1336	0.28
37	A"	1362	1278	0.15
38	A"	1286	1207	0.07
39	A"	1224	1148	4.78
40	A"	1046	982	0.60
41	A"	1000	939	0.01
42	A"	958	899	0.84
43	A"	816	766	0.00
44	A"	381	357	0.11
45	A"	298	279	126.83
46	A"	252	236	2.45
47	A"	112	105	0.01
48	A"	62	58	11.05

Unscaled Zero Point Vibrational Energy (zpe) 37290.4 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 35000.7 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 MP3/6-31G*

A	B	C
0.20082	0.06220	0.05576

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

Geometric Data calculated at MP3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.198	-0.449	2.167
H2	1.198	-0.449	-2.167
H3	0.335	-1.727	-1.294
H4	0.335	-1.727	1.294
H5	2.101	-1.700	-1.294
H6	2.101	-1.700	1.294
H7	0.175	1.491	0.879
H8	0.175	1.491	-0.879
H9	-1.510	-0.343	-0.887
H10	-1.510	-0.343	0.887
C11	1.208	-1.066	-1.262
C12	1.208	-1.066	1.262
C13	0.076	0.843	0.000
C14	-1.339	0.283	0.000
H15	-3.130	1.069	0.000
O16	-2.222	1.405	0.000
H17	2.145	0.376	0.000
C18	1.208	-0.197	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		4.3346	3.7898	1.7721	3.7898	1.7724	2.5438	3.7542	4.0836	2.9970	3.4849	1.0954	2.7616	3.4163	5.0725	4.4530	2.5052	2.1819
H2	4.3346		1.7721	3.7898	1.7724	3.7898	3.7542	2.5438	2.9970	4.0836	1.0954	3.4849	2.7616	3.4163	5.0725	4.4530	2.5052	2.1819
H3	3.7898	1.7721		2.5889	1.7660	3.1338	3.8872	3.2492	2.3423	3.1752	1.0954	2.7815	2.8895	2.9191	4.6366	4.2454	3.0623	2.1861
H4	1.7721	3.7898	2.5889		3.1338	1.7660	3.2492	3.8872	3.1752	2.3423	2.7815	1.0954	2.8895	2.9191	4.6366	4.2454	3.0623	2.1861
H5	3.7898	1.7724	1.7660	3.1338		2.5888	4.3148	3.7503	3.8787	4.4316	1.0952	2.7813	3.4989	4.1763	6.0579	5.4771	2.4468	2.1750
H6	1.7724	3.7898	3.1338	1.7660	2.5888		3.7503	4.3148	4.4316	3.8787	2.7813	1.0952	3.4989	4.1763	6.0579	5.4771	2.4468	2.1750
H7	2.5438	3.7542	3.8872	3.2492	4.3148	3.7503		1.7587	3.0534	2.4903	3.4922	2.7848	1.0970	2.1272	3.4455	2.5544	2.4290	2.1659
H8	3.7542	2.5438	3.2492	3.8872	3.7503	4.3148	1.7587		2.4903	3.0534	2.7848	3.4922	1.0970	2.1272	3.4455	2.5544	2.4290	2.1659
H9	4.0836	2.9970	2.3423	3.1752	3.8787	4.4316	3.0534	2.4903		1.7750	2.8374	3.5401	2.1697	1.0993	2.3246	2.0852	3.8295	2.8628
H10	2.9970	4.0836	3.1752	2.3423	4.4316	3.8787	2.4903	3.0534	1.7750		3.5401	2.8374	2.1697	1.0993	2.3246	2.0852	3.8295	2.8628
C11	3.4849	1.0954	1.0954	2.7815	1.0952	2.7813	3.4922	2.7848	2.8374	3.5401		2.5249	2.5537	3.1469	4.9968	4.4117	2.1338	1.5327
C12	1.0954	3.4849	2.7815	1.0954	2.7813	1.0952	2.7848	3.4922	3.5401	2.8374	2.5249		2.5537	3.1469	4.9968	4.4117	2.1338	1.5327
C13	2.7616	2.7616	2.8895	2.8895	3.4989	3.4989	1.0970	1.0970	2.1697	2.1697	2.5537	2.5537		1.5216	3.2133	2.3652	2.1217	1.5375
C14	3.4163	3.4163	2.9191	2.9191	4.1763	4.1763	2.1272	2.1272	1.0993	1.0993	3.1469	3.1469	1.5216		1.9552	1.4272	3.4859	2.5921
H15	5.0725	5.0725	4.6366	4.6366	6.0579	6.0579	3.4455	3.4455	2.3246	2.3246	4.9968	4.9968	3.2133	1.9552		0.9680	5.3204	4.5186
O16	4.4530	4.4530	4.2454	4.2454	5.4771	5.4771	2.5544	2.5544	2.0852	2.0852	4.4117	4.4117	2.3652	1.4272	0.9680		4.4867	3.7854
H17	2.5052	2.5052	3.0623	3.0623	2.4468	2.4468	2.4290	2.4290	3.8295	3.8295	2.1338	2.1338	2.1217	3.4859	5.3204	4.4867		1.0988
C18	2.1819	2.1819	2.1861	2.1861	2.1750	2.1750	2.1659	2.1659	2.8628	2.8628	1.5327	1.5327	1.5375	2.5921	4.5186	3.7854	1.0988

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	107.976	H1	C12	H6	108.012
H1	C12	C18	111.155	H2	C11	H3	107.976
H2	C11	H5	108.012	H2	C11	C18	111.155
H3	C11	H5	107.441	H3	C11	C18	111.486
H4	C12	H6	107.441	H4	C12	C18	111.486
H5	C11	C18	110.614	H6	C12	C18	110.614
H7	C13	H8	106.573	H7	C13	C14	107.547
H7	C13	C18	109.462	H8	C13	C14	107.547
H8	C13	C18	109.462	H9	C14	H10	107.669
H9	C14	C13	110.718	H9	C14	O16	110.577
H10	C14	C13	110.718	H10	C14	O16	110.577
C11	C18	C12	110.905	C11	C18	C13	112.559
C11	C18	H17	107.208	C12	C18	C13	112.559
C12	C18	H17	107.208	C13	C14	O16	106.613
C13	C18	H17	105.984	C14	C13	C18	115.844
C14	O16	H15	107.891

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3/6-31G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C5H12O (1-Butanol, 3-methyl-)

using model chemistry: MP3/6-31G*

States and conformations

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