CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-272.991813
Energy at 298.15K	-273.005240
Nuclear repulsion energy	253.524387

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3771	3658	11.56
2	A	3111	3018	28.88
3	A	3099	3006	35.94
4	A	3094	3001	66.95
5	A	3089	2996	29.53
6	A	3067	2975	33.56
7	A	3039	2948	4.07
8	A	3024	2934	38.42
9	A	3022	2931	23.53
10	A	3019	2929	38.22
11	A	3009	2919	12.61
12	A	2937	2849	59.56
13	A	1485	1441	3.86
14	A	1475	1431	1.89
15	A	1471	1427	3.64
16	A	1469	1425	6.25
17	A	1466	1422	2.61
18	A	1457	1413	0.88
19	A	1416	1374	19.70
20	A	1400	1358	0.51
21	A	1397	1355	20.78
22	A	1379	1338	3.33
23	A	1361	1320	4.00
24	A	1316	1277	0.71
25	A	1304	1265	19.67
26	A	1274	1236	7.99
27	A	1238	1201	16.32
28	A	1178	1143	13.87
29	A	1140	1106	23.93
30	A	1099	1066	42.60
31	A	1089	1056	11.69
32	A	1043	1012	5.14
33	A	1000	970	4.73
34	A	960	931	9.03
35	A	913	886	19.87
36	A	875	848	0.37
37	A	838	813	0.14
38	A	753	730	2.69
39	A	491	476	6.87
40	A	446	433	1.46
41	A	411	398	8.58
42	A	319	310	7.46
43	A	307	298	96.45
44	A	266	258	0.05
45	A	248	241	0.18
46	A	182	177	1.40
47	A	113	110	0.01
48	A	79	77	0.39

Unscaled Zero Point Vibrational Energy (zpe) 35969.8 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 34890.7 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 B3LYP/cc-pVDZ

A	B	C
0.23164	0.05713	0.04932

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.548	1.290	0.209
H2	-0.881	2.108	-0.108
H3	-2.559	1.530	-0.165
H4	-1.587	1.274	1.311
O5	-1.977	-1.103	0.082
H6	-2.867	-0.854	-0.207
C7	-1.083	-0.064	-0.327
H8	-1.047	-0.014	-1.437
C9	0.297	-0.488	0.178
H10	0.275	-0.504	1.283
C11	2.824	-0.144	0.150
H12	3.646	0.492	-0.215
H13	2.887	-0.171	1.252
H14	3.005	-1.169	-0.214
C15	1.462	0.377	-0.315
H16	1.444	0.422	-1.420
H17	1.334	1.417	0.034
H18	0.452	-1.533	-0.142

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.1018	1.1040	1.1026	2.4352	2.5516	1.5289	2.1588	2.5628	2.7743	4.6015	5.2721	4.7841	5.1923	3.1882	3.5152	2.8900	3.4778
H2	1.1018		1.7751	1.7909	3.3988	3.5677	2.1928	2.5094	2.8655	3.1774	4.3437	4.8085	4.6087	5.0851	2.9204	3.1577	2.3248	3.8780
H3	1.1040	1.7751		1.7854	2.7085	2.4046	2.1786	2.5079	3.5139	3.7769	5.6458	6.2913	5.8780	6.1845	4.1851	4.3386	3.8994	4.2954
H4	1.1026	1.7909	1.7854		2.7042	2.9099	2.1734	3.0817	2.8170	2.5742	4.7758	5.5065	4.7010	5.4201	3.5688	4.1669	3.1907	3.7609
O5	2.4352	3.3988	2.7085	2.7042		0.9681	1.4302	2.0874	2.3581	2.6221	4.8963	5.8525	5.0885	4.9914	3.7645	4.0348	4.1615	2.4770
H6	2.5516	3.5677	2.4046	2.9099	0.9681		1.9546	2.3522	3.2086	3.4950	5.7461	6.6507	5.9747	5.8806	4.5014	4.6562	4.7817	3.3885
C7	1.5289	2.1928	2.1786	2.1734	1.4302	1.9546		1.1118	1.5295	2.1516	3.9368	4.7631	4.2733	4.2365	2.5826	2.7956	2.8578	2.1327
H8	2.1588	2.5094	2.5079	3.0817	2.0874	2.3522	1.1118		2.1533	3.0633	4.1852	4.8753	4.7667	4.3870	2.7753	2.5281	3.1430	2.4958
C9	2.5628	2.8655	3.5139	2.8170	2.3581	3.2086	1.5295	2.1533		1.1057	2.5499	3.5111	2.8210	2.8196	1.5314	2.1662	2.1737	1.1039
H10	2.7743	3.1774	3.7769	2.5742	2.6221	3.4950	2.1516	3.0633	1.1057		2.8120	3.8209	2.6327	3.1838	2.1760	3.0863	2.5242	1.7669
C11	4.6015	4.3437	5.6458	4.7758	4.8963	5.7461	3.9368	4.1852	2.5499	2.8120		1.1019	1.1033	1.1033	1.5309	2.1656	2.1613	2.7641
H12	5.2721	4.8085	6.2913	5.5065	5.8525	6.6507	4.7631	4.8753	3.5111	3.8209	1.1019		1.7800	1.7805	2.1899	2.5111	2.5029	3.7824
H13	4.7841	4.6087	5.8780	4.7010	5.0885	5.9747	4.2733	4.7667	2.8210	2.6327	1.1033	1.7800		1.7776	2.1873	3.0933	2.5329	3.1185
H14	5.1923	5.0851	6.1845	5.4201	4.9914	5.8806	4.2365	4.3870	2.8196	3.1838	1.1033	1.7805	1.7776		2.1872	2.5342	3.0896	2.5798
C15	3.1882	2.9204	4.1851	3.5688	3.7645	4.5014	2.5826	2.7753	1.5314	2.1760	1.5309	2.1899	2.1873	2.1872		1.1061	1.1046	2.1671
H16	3.5152	3.1577	4.3386	4.1669	4.0348	4.6562	2.7956	2.5281	2.1662	3.0863	2.1656	2.5111	3.0933	2.5342	1.1061		1.7654	2.5367
H17	2.8900	2.3248	3.8994	3.1907	4.1615	4.7817	2.8578	3.1430	2.1737	2.5242	2.1613	2.5029	2.5329	3.0896	1.1046	1.7654		3.0843
H18	3.4778	3.8780	4.2954	3.7609	2.4770	3.3885	2.1327	2.4958	1.1039	1.7669	2.7641	3.7824	3.1185	2.5798	2.1671	2.5367	3.0843

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	110.718	C1	C7	H8	108.641
C1	C7	C9	113.846	H2	C1	H3	107.172
H2	C1	H4	108.661	H2	C1	C7	111.905
H3	C1	H4	108.019	H3	C1	C7	110.638
H4	C1	C7	110.310	O5	C7	H8	109.775
O5	C7	C9	105.592	H6	O5	C7	107.606
C7	C9	H10	108.394	C7	C9	C15	115.069
C7	C9	H18	107.051	H8	C7	C9	108.181
C9	C15	C11	112.748	C9	C15	H16	109.367
C9	C15	H17	110.039	H10	C9	C15	110.162
H10	C9	H18	106.189	C11	C15	H16	109.360
C11	C15	H17	109.111	H12	C11	H13	107.640
H12	C11	H14	107.692	H12	C11	C15	111.519
H13	C11	H14	107.336	H13	C11	C15	111.225
H14	C11	C15	111.227	C15	C9	H18	109.567
H16	C15	H17	105.990

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.010
2	H	0.017
3	H	0.003
4	H	0.022
5	O	-0.259
6	H	0.130
7	C	0.049
8	H	-0.021
9	C	0.038
10	H	0.002
11	C	-0.005
12	H	0.010
13	H	0.018
14	H	0.018
15	C	-0.052
16	H	0.005
17	H	0.010
18	H	0.005

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

	x	y	z	Total
	-0.430	1.180	-0.683	1.429
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.089	-1.460	1.633
y	-1.460	-42.281	0.706
z	1.633	0.706	-39.928

Traceless
	x	y	z
x	5.016	-1.460	1.633
y	-1.460	-4.272	0.706
z	1.633	0.706	-0.744

Polar
3z²-r²	-1.487
x²-y²	6.192
xy	-1.460
xz	1.633
yz	0.706

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

	x	y	z
x	10.761	-0.174	0.071
y	-0.174	8.683	-0.076
z	0.071	-0.076	8.151

<r²> (average value of r²) Å²

<r²>	241.266
(<r²>)^1/2	15.533

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

using model chemistry: B3LYP/cc-pVDZ

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/cc-pVDZ

States and conformations

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