CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G*

	hartrees
Energy at 0K	-272.597296
Energy at 298.15K	-272.610473
Nuclear repulsion energy	254.764943

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 PBEPBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3644	3592	5.68
2	A'	3054	3010	48.74
3	A'	3051	3007	70.89
4	A'	2980	2937	5.60
5	A'	2975	2932	51.10
6	A'	2951	2909	14.33
7	A'	2905	2864	54.45
8	A'	1508	1486	1.74
9	A'	1492	1470	7.38
10	A'	1489	1468	10.07
11	A'	1467	1446	2.42
12	A'	1430	1410	3.73
13	A'	1399	1379	3.57
14	A'	1342	1323	1.51
15	A'	1310	1291	33.21
16	A'	1227	1210	21.75
17	A'	1181	1164	4.72
18	A'	1106	1090	0.15
19	A'	1045	1030	93.23
20	A'	983	969	4.37
21	A'	941	928	13.03
22	A'	791	779	4.79
23	A'	544	536	1.12
24	A'	393	387	6.43
25	A'	317	312	5.12
26	A'	242	238	0.22
27	A'	204	201	1.86
28	A"	3052	3009	18.86
29	A"	3046	3002	3.25
30	A"	3018	2975	40.57
31	A"	2975	2933	38.87
32	A"	2931	2889	53.50
33	A"	1478	1457	0.90
34	A"	1467	1446	0.57
35	A"	1379	1360	7.83
36	A"	1339	1320	1.81
37	A"	1290	1272	0.39
38	A"	1217	1200	0.01
39	A"	1154	1138	4.02
40	A"	987	973	0.36
41	A"	947	934	0.00
42	A"	909	896	1.20
43	A"	779	768	0.04
44	A"	357	352	0.05
45	A"	288	284	111.44
46	A"	227	224	1.33
47	A"	102	101	0.04
48	A"	64	63	8.72

Unscaled Zero Point Vibrational Energy (zpe) 35487.8 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 34980.3 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 PBEPBE/6-31G*

A	B	C
0.19872	0.06145	0.05507

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

Geometric Data calculated at PBEPBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	1.214	-0.459	2.183
H2	1.214	-0.459	-2.183
H3	0.324	-1.737	-1.313
H4	0.324	-1.737	1.313
H5	2.102	-1.730	-1.299
H6	2.102	-1.730	1.299
H7	0.187	1.500	0.886
H8	0.187	1.500	-0.886
H9	-1.515	-0.340	-0.894
H10	-1.515	-0.340	0.894
C11	1.210	-1.079	-1.269
C12	1.210	-1.079	1.269
C13	0.079	0.846	0.000
C14	-1.347	0.299	0.000
H15	-3.140	1.075	0.000
O16	-2.228	1.427	0.000
H17	2.158	0.367	0.000
C18	1.210	-0.208	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		4.3655	3.8274	1.7839	3.8114	1.7845	2.5639	3.7826	4.1148	3.0203	3.5069	1.1045	2.7844	3.4494	5.1062	4.4909	2.5173	2.1971
H2	4.3655		1.7839	3.8274	1.7845	3.8114	3.7826	2.5639	3.0203	4.1148	1.1045	3.5069	2.7844	3.4494	5.1062	4.4909	2.5173	2.1971
H3	3.8274	1.7839		2.6267	1.7780	3.1600	3.9156	3.2678	2.3473	3.1951	1.1049	2.8083	2.9076	2.9431	4.6509	4.2719	3.0845	2.2016
H4	1.7839	3.8274	2.6267		3.1600	1.7780	3.2678	3.9156	3.1951	2.3473	2.8083	1.1049	2.9076	2.9431	4.6509	4.2719	3.0845	2.2016
H5	3.8114	1.7845	1.7780	3.1600		2.5981	4.3442	3.7774	3.8959	4.4526	1.1043	2.7951	3.5227	4.2069	6.0852	5.5136	2.4671	2.1901
H6	1.7845	3.8114	3.1600	1.7780	2.5981		3.7774	4.3442	4.4526	3.8959	2.7951	1.1043	3.5227	4.2069	6.0852	5.5136	2.4671	2.1901
H7	2.5639	3.7826	3.9156	3.2678	4.3442	3.7774		1.7717	3.0738	2.5058	3.5128	2.8007	1.1064	2.1400	3.4683	2.5727	2.4399	2.1797
H8	3.7826	2.5639	3.2678	3.9156	3.7774	4.3442	1.7717		2.5058	3.0738	2.8007	3.5128	1.1064	2.1400	3.4683	2.5727	2.4399	2.1797
H9	4.1148	3.0203	2.3473	3.1951	3.8959	4.4526	3.0738	2.5058		1.7889	2.8485	3.5572	2.1788	1.1116	2.3327	2.1048	3.8455	2.8713
H10	3.0203	4.1148	3.1951	2.3473	4.4526	3.8959	2.5058	3.0738	1.7889		3.5572	2.8485	2.1788	1.1116	2.3327	2.1048	3.8455	2.8713
C11	3.5069	1.1045	1.1049	2.8083	1.1043	2.7951	3.5128	2.8007	2.8485	3.5572		2.5377	2.5675	3.1699	5.0173	4.4397	2.1443	1.5387
C12	1.1045	3.5069	2.8083	1.1049	2.7951	1.1043	2.8007	3.5128	3.5572	2.8485	2.5377		2.5675	3.1699	5.0173	4.4397	2.1443	1.5387
C13	2.7844	2.7844	2.9076	2.9076	3.5227	3.5227	1.1064	1.1064	2.1788	2.1788	2.5675	2.5675		1.5278	3.2274	2.3794	2.1326	1.5459
C14	3.4494	3.4494	2.9431	2.9431	4.2069	4.2069	2.1400	2.1400	1.1116	1.1116	3.1699	3.1699	1.5278		1.9535	1.4315	3.5055	2.6073
H15	5.1062	5.1062	4.6509	4.6509	6.0852	6.0852	3.4683	3.4683	2.3327	2.3327	5.0173	5.0173	3.2274	1.9535		0.9777	5.3446	4.5355
O16	4.4909	4.4909	4.2719	4.2719	5.5136	5.5136	2.5727	2.5727	2.1048	2.1048	4.4397	4.4397	2.3794	1.4315	0.9777		4.5118	3.8073
H17	2.5173	2.5173	3.0845	3.0845	2.4671	2.4671	2.4399	2.4399	3.8455	3.8455	2.1443	2.1443	2.1326	3.5055	5.3446	4.5118		1.1085
C18	2.1971	2.1971	2.2016	2.2016	2.1901	2.1901	2.1797	2.1797	2.8713	2.8713	1.5387	1.5387	1.5459	2.6073	4.5355	3.8073	1.1085

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	107.693	H1	C12	H6	107.789
H1	C12	C18	111.391	H2	C11	H3	107.693
H2	C11	H5	107.789	H2	C11	C18	111.391
H3	C11	H5	107.187	H3	C11	C18	111.727
H4	C12	H6	107.187	H4	C12	C18	111.727
H5	C11	C18	110.853	H6	C12	C18	110.853
H7	C13	H8	106.381	H7	C13	C14	107.578
H7	C13	C18	109.412	H8	C13	C14	107.578
H8	C13	C18	109.412	H9	C14	H10	107.147
H9	C14	C13	110.275	H9	C14	O16	111.093
H10	C14	C13	110.275	H10	C14	O16	111.093
C11	C18	C12	111.103	C11	C18	C13	112.687
C11	C18	H17	107.077	C12	C18	C13	112.687
C12	C18	H17	107.077	C13	C14	O16	106.990
C13	C18	H17	105.737	C14	C13	C18	116.041
C14	O16	H15	106.848

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G* Charges (e)

Number	Element	Mulliken
1	H	0.156
2	H	0.156
3	H	0.153
4	H	0.153
5	H	0.154
6	H	0.154
7	H	0.155
8	H	0.155
9	H	0.130
10	H	0.130
11	C	-0.483
12	C	-0.483
13	C	-0.288
14	C	-0.085
15	H	0.384
16	O	-0.587
17	H	0.143
18	C	-0.099

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

	x	y	z	Total
	-0.399	-1.333	0.000	1.391
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.201	2.449	0.000
y	2.449	-43.257	0.000
z	0.000	0.000	-40.015

Traceless
	x	y	z
x	7.435	2.449	0.000
y	2.449	-6.149	0.000
z	0.000	0.000	-1.286

Polar
3z²-r²	-2.572
x²-y²	9.056
xy	2.449
xz	0.000
yz	0.000

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

	x	y	z
x	9.486	-0.777	0.000
y	-0.777	8.523	0.000
z	0.000	0.000	8.387

<r²> (average value of r²) Å²

<r²>	225.274
(<r²>)^1/2	15.009

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

using model chemistry: PBEPBE/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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All results from a given calculation for C5H12O (1-Butanol, 3-methyl-)

using model chemistry: PBEPBE/6-31G*

States and conformations

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