CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G*

	hartrees
Energy at 0K	-271.492619
Energy at 298.15K	-271.506045
Nuclear repulsion energy	252.629326

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3463	3331	3.43
2	A	3133	3014	25.32
3	A	3117	2998	78.07
4	A	3112	2993	34.62
5	A	3106	2988	21.49
6	A	3098	2981	6.08
7	A	3067	2950	3.64
8	A	3057	2941	32.00
9	A	3046	2930	18.54
10	A	3045	2929	26.92
11	A	3039	2923	8.54
12	A	2979	2866	49.70
13	A	1574	1514	10.19
14	A	1568	1509	7.09
15	A	1566	1506	5.03
16	A	1561	1502	5.37
17	A	1557	1497	0.24
18	A	1546	1487	0.72
19	A	1464	1408	4.31
20	A	1455	1400	4.65
21	A	1441	1386	24.37
22	A	1410	1357	8.94
23	A	1394	1341	2.30
24	A	1367	1316	0.39
25	A	1348	1297	11.60
26	A	1316	1266	4.31
27	A	1271	1222	23.50
28	A	1211	1165	19.11
29	A	1152	1108	15.44
30	A	1112	1069	36.28
31	A	1078	1038	1.75
32	A	1039	1000	2.90
33	A	1017	979	2.35
34	A	956	920	11.66
35	A	917	882	14.27
36	A	905	870	20.42
37	A	841	809	0.67
38	A	768	739	4.27
39	A	477	458	8.56
40	A	445	428	0.31
41	A	398	383	9.65
42	A	321	309	0.57
43	A	300	289	130.95
44	A	262	252	0.10
45	A	244	235	0.04
46	A	184	177	2.36
47	A	117	112	0.01
48	A	85	82	0.65

Unscaled Zero Point Vibrational Energy (zpe) 36462.5 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 35076.9 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/3-21G*

A	B	C
0.22769	0.05701	0.04921

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.531	1.305	-0.221
H2	0.835	2.106	0.048
H3	2.522	1.576	0.166
H4	1.592	1.230	-1.311
O5	1.990	-1.113	-0.086
H6	2.909	-0.850	0.194
C7	1.079	-0.048	0.349
H8	1.037	0.012	1.449
C9	-0.293	-0.490	-0.177
H10	-0.261	-0.473	-1.274
C11	-2.826	-0.152	-0.168
H12	-3.649	0.466	0.206
H13	-2.858	-0.142	-1.264
H14	-2.990	-1.183	0.167
C15	-1.464	0.370	0.339
H16	-1.458	0.368	1.437
H17	-1.333	1.410	0.015
H18	-0.436	-1.533	0.131

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0944	1.0977	1.0948	2.4652	2.5917	1.5361	2.1689	2.5599	2.7362	4.5948	5.2654	4.7377	5.1754	3.1872	3.5444	2.8756	3.4708
H2	1.0944		1.7724	1.7852	3.4223	3.6139	2.1878	2.5269	2.8387	3.0983	4.3063	4.7768	4.5172	5.0455	2.8947	3.1944	2.2765	3.8544
H3	1.0977	1.7724		1.7799	2.7531	2.4576	2.1804	2.5097	3.5090	3.7448	5.6304	6.2707	5.8258	6.1643	4.1682	4.3494	3.8615	4.2914
H4	1.0948	1.7852	1.7799		2.6738	2.8861	2.1565	3.0673	2.7923	2.5174	4.7679	5.5093	4.6563	5.3852	3.5774	4.1948	3.2161	3.7177
O5	2.4652	3.4223	2.7531	2.6738		0.9957	1.4678	2.1286	2.3686	2.6246	4.9116	5.8637	5.0824	4.9871	3.7829	4.0503	4.1735	2.4713
H6	2.5917	3.6139	2.4576	2.8861	0.9957		2.0040	2.4128	3.2435	3.5138	5.7883	6.6889	5.9899	5.9081	4.5420	4.7008	4.8096	3.4137
C7	1.5361	2.1878	2.1804	2.1565	1.4678	2.0040		1.1026	1.5345	2.1470	3.9402	4.7583	4.2550	4.2283	2.5769	2.7918	2.8377	2.1322
H8	2.1689	2.5269	2.5097	3.0673	2.1286	2.4128	1.1026		2.1597	3.0550	4.1905	4.8694	4.7484	4.3915	2.7593	2.5201	3.1023	2.5083
C9	2.5599	2.8387	3.5090	2.7923	2.3686	3.2435	1.5345	2.1597		1.0972	2.5551	3.5106	2.8067	2.8057	1.5414	2.1676	2.1742	1.0966
H10	2.7362	3.0983	3.7448	2.5174	2.6246	3.5138	2.1470	3.0550	1.0972		2.8112	3.8145	2.6174	3.1664	2.1812	3.0805	2.5213	1.7676
C11	4.5948	4.3063	5.6304	4.7679	4.9116	5.7883	3.9402	4.1905	2.5551	2.8112		1.0956	1.0962	1.0962	1.5442	2.1721	2.1689	2.7763
H12	5.2654	4.7768	6.2707	5.5093	5.8637	6.6889	4.7583	4.8694	3.5106	3.8145	1.0956		1.7764	1.7766	2.1916	2.5156	2.5087	3.7854
H13	4.7377	4.5172	5.8258	4.6563	5.0824	5.9899	4.2550	4.7484	2.8067	2.6174	1.0962	1.7764		1.7745	2.1845	3.0844	2.5238	3.1216
H14	5.1754	5.0455	6.1643	5.3852	4.9871	5.9081	4.2283	4.3915	2.8057	3.1664	1.0962	1.7766	1.7745		2.1841	2.5229	3.0812	2.5785
C15	3.1872	2.8947	4.1682	3.5774	3.7829	4.5420	2.5769	2.7593	1.5414	2.1812	1.5442	2.1916	2.1845	2.1841		1.0985	1.0971	2.1728
H16	3.5444	3.1944	4.3494	4.1948	4.0503	4.7008	2.7918	2.5201	2.1676	3.0805	2.1721	2.5156	3.0844	2.5229	1.0985		1.7674	2.5230
H17	2.8756	2.2765	3.8615	3.2161	4.1735	4.8096	2.8377	3.1023	2.1742	2.5213	2.1689	2.5087	2.5238	3.0812	1.0971	1.7674		3.0787
H18	3.4708	3.8544	4.2914	3.7177	2.4713	3.4137	2.1322	2.5083	1.0966	1.7676	2.7763	3.7854	3.1216	2.5785	2.1728	2.5230	3.0787

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	110.288	C1	C7	H8	109.467
C1	C7	C9	112.962	H2	C1	H3	107.915
H2	C1	H4	109.266	H2	C1	C7	111.446
H3	C1	H4	108.548	H3	C1	C7	110.657
H4	C1	C7	108.953	O5	C7	H8	111.023
O5	C7	C9	104.154	H6	O5	C7	107.322
C7	C9	H10	108.192	C7	C9	C15	113.815
C7	C9	H18	107.091	H8	C7	C9	108.861
C9	C15	C11	111.801	C9	C15	H16	109.246
C9	C15	H17	109.838	H10	C9	C15	110.379
H10	C9	H18	107.361	C11	C15	H16	109.398
C11	C15	H17	109.230	H12	C11	H13	108.281
H12	C11	H14	108.305	H12	C11	C15	111.104
H13	C11	H14	108.075	H13	C11	C15	110.503
H14	C11	C15	110.476	C15	C9	H18	109.754
H16	C15	H17	107.217

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.569
2	H	0.191
3	H	0.176
4	H	0.201
5	O	-0.551
6	H	0.327
7	C	0.019
8	H	0.168
9	C	-0.347
10	H	0.192
11	C	-0.547
12	H	0.185
13	H	0.187
14	H	0.188
15	C	-0.395
16	H	0.185
17	H	0.189
18	H	0.203

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

	x	y	z	Total
	0.453	1.368	0.732	1.616
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.256	1.902	1.769
y	1.902	-42.259	-0.774
z	1.769	-0.774	-39.586

Traceless
	x	y	z
x	5.666	1.902	1.769
y	1.902	-4.838	-0.774
z	1.769	-0.774	-0.829

Polar
3z²-r²	-1.657
x²-y²	7.003
xy	1.902
xz	1.769
yz	-0.774

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

	x	y	z
x	9.664	0.034	0.047
y	0.034	7.582	0.097
z	0.047	0.097	7.110

<r²> (average value of r²) Å²

<r²>	241.539
(<r²>)^1/2	15.542

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

using model chemistry: B3LYP/3-21G*

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/3-21G*

States and conformations

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