CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-51.445388
Energy at 298.15K	-51.458637
Nuclear repulsion energy	145.497036

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 B3LYP/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3785	3656	6.30
2	A	3116	3009	48.51
3	A	3109	3002	143.39
4	A	3103	2997	60.45
5	A	3095	2989	44.92
6	A	3088	2982	23.33
7	A	3057	2952	3.60
8	A	3039	2935	55.57
9	A	3035	2931	24.23
10	A	3031	2927	51.05
11	A	3027	2923	15.18
12	A	2983	2881	63.35
13	A	1510	1458	8.31
14	A	1500	1449	4.57
15	A	1499	1448	1.95
16	A	1498	1447	8.49
17	A	1492	1441	1.34
18	A	1482	1431	0.52
19	A	1425	1376	24.15
20	A	1412	1364	2.09
21	A	1409	1361	13.93
22	A	1381	1334	10.78
23	A	1359	1313	6.89
24	A	1318	1273	2.09
25	A	1301	1256	19.88
26	A	1275	1231	7.33
27	A	1232	1189	19.91
28	A	1165	1125	12.16
29	A	1131	1093	36.87
30	A	1093	1055	43.30
31	A	1073	1036	3.95
32	A	1029	994	3.65
33	A	995	961	4.04
34	A	952	919	12.00
35	A	902	871	24.26
36	A	859	829	0.64
37	A	823	795	0.12
38	A	728	703	5.14
39	A	473	457	7.83
40	A	437	422	1.47
41	A	399	385	9.61
42	A	314	304	5.56
43	A	295	284	122.27
44	A	259	250	0.13
45	A	240	231	0.12
46	A	180	174	1.78
47	A	113	109	0.01
48	A	78	76	0.70

Unscaled Zero Point Vibrational Energy (zpe) 36048.4 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 34812.0 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 B3LYP/CEP-31G*

A	B	C
0.22737	0.05636	0.04861

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.553	1.293	0.210
H2	-0.888	2.106	-0.131
H3	-2.574	1.532	-0.143
H4	-1.562	1.284	1.314
O5	-2.000	-1.126	0.088
H6	-2.893	-0.873	-0.209
C7	-1.089	-0.079	-0.331
H8	-1.061	-0.040	-1.441
C9	0.301	-0.502	0.185
H10	0.281	-0.507	1.290
C11	2.843	-0.145	0.144
H12	3.666	0.493	-0.223
H13	2.901	-0.171	1.247
H14	3.019	-1.172	-0.224
C15	1.465	0.384	-0.325
H16	1.443	0.424	-1.431
H17	1.336	1.423	0.030
H18	0.468	-1.546	-0.134

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.1044	1.1065	1.1045	2.4630	2.5813	1.5453	2.1774	2.5801	2.7868	4.6248	5.2973	4.8018	5.2115	3.1962	3.5239	2.8973	3.5018
H2	1.1044		1.7810	1.7937	3.4257	3.5923	2.2037	2.5204	2.8839	3.1960	4.3661	4.8326	4.6311	5.1011	2.9225	3.1550	2.3328	3.8967
H3	1.1065	1.7810		1.7911	2.7290	2.4272	2.1984	2.5387	3.5367	3.7891	5.6773	6.3263	5.9000	6.2125	4.2025	4.3612	3.9155	4.3279
H4	1.1045	1.7937	1.7911		2.7394	2.9573	2.1880	3.0971	2.8168	2.5694	4.7758	5.5062	4.6947	5.4201	3.5576	4.1595	3.1725	3.7723
O5	2.4630	3.4257	2.7290	2.7394		0.9741	1.4501	2.0978	2.3865	2.6517	4.9417	5.9012	5.1265	5.0290	3.8023	4.0702	4.1990	2.5139
H6	2.5813	3.5923	2.4272	2.9573	0.9741		1.9746	2.3601	3.2395	3.5290	5.7924	6.6997	6.0155	5.9193	4.5369	4.6879	4.8181	3.4287
C7	1.5453	2.2037	2.1984	2.1880	1.4501	1.9746		1.1104	1.5423	2.1656	3.9613	4.7909	4.2926	4.2526	2.5957	2.8062	2.8755	2.1492
H8	2.1774	2.5204	2.5387	3.0971	2.0978	2.3601	1.1104		2.1700	3.0781	4.2140	4.9098	4.7894	4.4050	2.7929	2.5460	3.1696	2.5127
C9	2.5801	2.8839	3.5367	2.8168	2.3865	3.2395	1.5423	2.1700		1.1058	2.5669	3.5325	2.8284	2.8288	1.5487	2.1845	2.1905	1.1050
H10	2.7868	3.1960	3.7891	2.5694	2.6517	3.5290	2.1656	3.0781	1.1058		2.8299	3.8406	2.6423	3.1987	2.1920	3.1020	2.5344	1.7737
C11	4.6248	4.3661	5.6773	4.7758	4.9417	5.7924	3.9613	4.2140	2.5669	2.8299		1.1042	1.1051	1.1052	1.5488	2.1828	2.1769	2.7713
H12	5.2973	4.8326	6.3263	5.5062	5.9012	6.6997	4.7909	4.9098	3.5325	3.8406	1.1042		1.7856	1.7860	2.2064	2.5310	2.5212	3.7936
H13	4.8018	4.6311	5.9000	4.6947	5.1265	6.0155	4.2926	4.7894	2.8284	2.6423	1.1051	1.7856		1.7831	2.2011	3.1074	2.5437	3.1177
H14	5.2115	5.1011	6.2125	5.4201	5.0290	5.9193	4.2526	4.4050	2.8288	3.1987	1.1052	1.7860	1.7831		2.2014	2.5475	3.1027	2.5795
C15	3.1962	2.9225	4.2025	3.5576	3.8023	4.5369	2.5957	2.7929	1.5487	2.1920	1.5488	2.2064	2.2011	2.2014		1.1068	1.1052	2.1807
H16	3.5239	3.1550	4.3612	4.1595	4.0702	4.6879	2.8062	2.5460	2.1845	3.1020	2.1828	2.5310	3.1074	2.5475	1.1068		1.7729	2.5525
H17	2.8973	2.3328	3.9155	3.1725	4.1990	4.8181	2.8755	3.1696	2.1905	2.5344	2.1769	2.5212	2.5437	3.1027	1.1052	1.7729		3.0976
H18	3.5018	3.8967	4.3279	3.7723	2.5139	3.4287	2.1492	2.5127	1.1050	1.7737	2.7713	3.7936	3.1177	2.5795	2.1807	2.5525	3.0976

picture of 2-Pentanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	O5	110.580	C1	C7	H8	109.049
C1	C7	C9	113.362	H2	C1	H3	107.333
H2	C1	H4	108.592	H2	C1	C7	111.458
H3	C1	H4	108.208	H3	C1	C7	110.916
H4	C1	C7	110.217	O5	C7	H8	109.311
O5	C7	C9	105.746	H6	O5	C7	107.453
C7	C9	H10	108.611	C7	C9	C15	114.227
C7	C9	H18	107.405	H8	C7	C9	108.690
C9	C15	C11	111.930	C9	C15	H16	109.572
C9	C15	H17	110.132	H10	C9	C15	110.215
H10	C9	H18	106.698	C11	C15	H16	109.444
C11	C15	H17	109.069	H12	C11	H13	107.844
H12	C11	H14	107.875	H12	C11	C15	111.436
H13	C11	H14	107.557	H13	C11	C15	110.973
H14	C11	C15	110.990	C15	C9	H18	109.384
H16	C15	H17	106.545

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.542
2	H	0.154
3	H	0.157
4	H	0.160
5	O	-0.459
6	H	0.359
7	C	0.026
8	H	0.114
9	C	-0.272
10	H	0.134
11	C	-0.444
12	H	0.175
13	H	0.135
14	H	0.132
15	C	-0.226
16	H	0.125
17	H	0.122
18	H	0.149

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

	x	y	z	Total
	-0.291	1.479	-0.809	1.711
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.774	-2.068	1.861
y	-2.068	-42.137	0.861
z	1.861	0.861	-38.929

Traceless
	x	y	z
x	4.759	-2.068	1.861
y	-2.068	-4.785	0.861
z	1.861	0.861	0.026

Polar
3z²-r²	0.052
x²-y²	6.362
xy	-2.068
xz	1.861
yz	0.861

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

	x	y	z
x	10.426	-0.115	0.074
y	-0.115	8.158	-0.098
z	0.074	-0.098	7.388

<r²> (average value of r²) Å²

<r²>	200.738
(<r²>)^1/2	14.168

All results from a given calculation for C₅H₁₂O (2-Pentanol)

using model chemistry: B3LYP/CEP-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 (2-Pentanol)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₅H₁₂O (2-Pentanol)