CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/3-21G

	hartrees
Energy at 0K	-271.431154
Energy at 298.15K	-271.444600
Nuclear repulsion energy	258.516893

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 mPW1PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3581	3419	2.42
2	A	3180	3035	14.09
3	A	3155	3011	30.29
4	A	3147	3005	63.12
5	A	3145	3002	12.93
6	A	3126	2984	5.47
7	A	3119	2977	2.51
8	A	3083	2943	33.81
9	A	3077	2937	2.60
10	A	3073	2933	26.84
11	A	3066	2927	21.17
12	A	3008	2872	36.70
13	A	1583	1511	10.30
14	A	1581	1509	8.47
15	A	1568	1496	9.96
16	A	1563	1492	8.44
17	A	1539	1469	9.27
18	A	1528	1459	0.35
19	A	1459	1393	8.57
20	A	1452	1386	24.47
21	A	1433	1368	3.88
22	A	1414	1350	9.55
23	A	1407	1343	0.39
24	A	1367	1305	7.40
25	A	1349	1287	0.59
26	A	1328	1268	0.94
27	A	1281	1223	21.90
28	A	1188	1134	17.84
29	A	1168	1115	0.94
30	A	1118	1067	10.39
31	A	1080	1031	15.38
32	A	1062	1013	21.11
33	A	1044	997	1.14
34	A	976	931	53.17
35	A	949	906	20.21
36	A	888	847	7.88
37	A	797	761	2.73
38	A	791	755	1.12
39	A	499	476	2.68
40	A	454	433	9.94
41	A	408	389	8.58
42	A	329	314	16.71
43	A	295	282	29.83
44	A	242	231	8.29
45	A	212	203	47.26
46	A	181	173	42.69
47	A	123	118	1.75
48	A	93	89	2.42

Unscaled Zero Point Vibrational Energy (zpe) 36753.1 cm^-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 35084.5 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 mPW1PW91/3-21G

A	B	C
0.24736	0.06410	0.05547

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

Geometric Data calculated at mPW1PW91/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	-0.020	0.252
C2	-1.276	-0.718	-0.235
C3	1.265	-0.757	-0.180
C4	-2.534	0.029	0.227
C5	2.532	0.023	0.194
O6	-0.053	1.314	-0.345
H7	-0.032	0.045	1.352
H8	-1.277	-1.753	0.126
H9	-1.238	-0.737	-1.330
H10	1.225	-0.891	-1.267
H11	1.275	-1.749	0.287
H12	-3.438	-0.404	-0.211
H13	-2.627	-0.008	1.318
H14	-2.443	1.073	-0.082
H15	3.434	-0.506	-0.128
H16	2.517	0.999	-0.301
H17	2.595	0.175	1.278
H18	0.549	1.900	0.176

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5273	1.5331	2.5264	2.5413	1.4617	1.1025	2.1520	2.1283	2.1418	2.1536	3.4828	2.8281	2.6900	3.4969	2.7780	2.8041	2.0001
C2	1.5273		2.5417	1.5338	3.9034	2.3744	2.1559	1.0962	1.0963	2.7113	2.8005	2.1852	2.1777	2.1430	4.7162	4.1638	4.2505	3.2175
C3	1.5331	2.5417		3.9003	1.5348	2.4605	2.1616	2.7468	2.7542	1.0961	1.0963	4.7165	4.2372	4.1363	2.1846	2.1604	2.1825	2.7751
C4	2.5264	1.5338	3.9003		5.0662	2.8518	2.7433	2.1831	2.1656	4.1480	4.2036	1.0942	1.0962	1.0921	6.0023	5.1697	5.2368	3.6061
C5	2.5413	3.9034	1.5348	5.0662		2.9393	2.8139	4.2034	4.1369	2.1632	2.1749	5.9996	5.2807	5.0927	1.0939	1.0946	1.0967	2.7310
O6	1.4617	2.3744	2.4605	2.8518	2.9393		2.1192	3.3358	2.5655	2.7105	3.3978	3.7988	3.3376	2.4171	3.9392	2.5890	3.3075	0.9878
H7	1.1025	2.1559	2.1616	2.7433	2.8139	2.1192		2.5070	3.0430	3.0524	2.4616	3.7748	2.5959	2.9882	3.8090	3.1844	2.6306	2.2723
H8	2.1520	1.0962	2.7468	2.1831	4.2034	3.3358	2.5070		1.7763	2.9906	2.5568	2.5705	2.5083	3.0642	4.8799	4.7061	4.4755	4.0841
H9	2.1283	1.0963	2.7542	2.1656	4.1369	2.5655	3.0430	1.7763		2.4684	3.1550	2.4912	3.0785	2.5071	4.8296	4.2623	4.7244	3.5231
H10	2.1418	2.7113	1.0961	4.1480	2.1632	2.7105	3.0524	2.9906	2.4684		1.7763	4.8063	4.7228	4.3264	2.5152	2.4847	3.0806	3.2140
H11	2.1536	2.8005	1.0963	4.2036	2.1749	3.3978	2.4616	2.5568	3.1550	1.7763		4.9269	4.3957	4.6823	2.5260	3.0726	2.5345	3.7223
H12	3.4828	2.1852	4.7165	1.0942	5.9996	3.7988	3.7748	2.5705	2.4912	4.8063	4.9269		1.7761	1.7849	6.8738	6.1187	6.2408	4.6209
H13	2.8281	2.1777	4.2372	1.0962	5.2807	3.3376	2.5959	2.5083	3.0785	4.7228	4.3957	1.7761		1.7782	6.2514	5.4859	5.2249	3.8768
H14	2.6900	2.1430	4.1363	1.0921	5.0927	2.4171	2.9882	3.0642	2.5071	4.3264	4.6823	1.7849	1.7782		6.0860	4.9655	5.2950	3.1150
H15	3.4969	4.7162	2.1846	6.0023	1.0939	3.9392	3.8090	4.8799	4.8296	2.5152	2.5260	6.8738	6.2514	6.0860		1.7710	1.7737	3.7691
H16	2.7780	4.1638	2.1604	5.1697	1.0946	2.5890	3.1844	4.7061	4.2623	2.4847	3.0726	6.1187	5.4859	4.9655	1.7710		1.7835	2.2164
H17	2.8041	4.2505	2.1825	5.2368	1.0967	3.3075	2.6306	4.4755	4.7244	3.0806	2.5345	6.2408	5.2249	5.2950	1.7737	1.7835		2.8944
H18	2.0001	3.2175	2.7751	3.6061	2.7310	0.9878	2.2723	4.0841	3.5231	3.2140	3.7223	4.6209	3.8768	3.1150	3.7691	2.2164	2.8944

picture of 3-Pentanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.238	C1	C2	H8	109.113
C1	C2	H9	107.290	C1	C3	C5	111.855
C1	C3	H10	107.941	C1	C3	H11	108.837
C1	O6	H18	107.912	C2	C1	C3	112.298
C2	C1	O6	105.173	C2	C1	H7	109.059
C2	C4	H12	111.406	C2	C4	H13	110.686
C2	C4	H14	108.210	C3	C1	O6	110.463
C3	C1	H7	109.109	C3	C5	H15	111.308
C3	C5	H16	109.352	C3	C5	H17	110.973
C4	C2	H8	111.117	C4	C2	H9	109.736
C5	C3	H10	109.487	C5	C3	H11	110.391
O6	C1	H7	110.693	H8	C2	H9	108.225
H10	C3	H11	108.230	H12	C4	H13	108.352
H12	C4	H14	109.448	H13	C4	H14	108.697
H15	C5	H16	108.041	H15	C5	H17	108.135
H16	C5	H17	108.955

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.004
2	C	-0.431
3	C	-0.437
4	C	-0.629
5	C	-0.642
6	O	-0.567
7	H	0.194
8	H	0.208
9	H	0.229
10	H	0.228
11	H	0.209
12	H	0.206
13	H	0.200
14	H	0.238
15	H	0.221
16	H	0.208
17	H	0.206
18	H	0.354

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

	x	y	z	Total
	1.076	-0.266	1.222	1.650
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.428	1.918	0.246
y	1.918	-38.289	2.027
z	0.246	2.027	-39.672

Traceless
	x	y	z
x	-0.447	1.918	0.246
y	1.918	1.261	2.027
z	0.246	2.027	-0.814

Polar
3z²-r²	-1.628
x²-y²	-1.139
xy	1.918
xz	0.246
yz	2.027

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

	x	y	z
x	9.193	0.204	0.118
y	0.204	7.677	0.074
z	0.118	0.074	7.184

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₅H₁₂O (3-Pentanol)

using model chemistry: mPW1PW91/3-21G

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 (3-Pentanol)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for C₅H₁₂O (3-Pentanol)