CCCBDB calculation results Page

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

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-271.336796
Energy at 298.15K	-271.349945
Nuclear repulsion energy	255.191606

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 BLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3330	3312	3.28
2	A	3068	3051	20.13
3	A	3043	3026	33.40
4	A	3035	3018	87.47
5	A	3032	3015	17.07
6	A	3012	2995	8.73
7	A	3003	2987	4.97
8	A	2976	2960	41.20
9	A	2973	2956	27.57
10	A	2969	2952	9.72
11	A	2967	2951	20.89
12	A	2895	2879	38.84
13	A	1547	1539	5.16
14	A	1546	1538	7.14
15	A	1531	1523	7.79
16	A	1526	1518	6.12
17	A	1505	1497	4.55
18	A	1495	1487	0.24
19	A	1414	1406	4.05
20	A	1408	1400	15.91
21	A	1380	1372	2.45
22	A	1368	1361	6.72
23	A	1362	1354	1.18
24	A	1324	1317	6.45
25	A	1307	1300	4.62
26	A	1290	1283	0.50
27	A	1242	1235	20.64
28	A	1138	1132	15.02
29	A	1120	1114	0.72
30	A	1077	1071	11.37
31	A	1042	1036	11.81
32	A	993	988	7.60
33	A	987	982	4.27
34	A	910	905	39.05
35	A	895	890	28.97
36	A	854	849	5.67
37	A	773	769	3.43
38	A	753	749	1.88
39	A	479	477	1.93
40	A	435	433	7.69
41	A	389	387	5.39
42	A	317	315	5.42
43	A	277	276	13.14
44	A	237	235	4.84
45	A	202	201	21.96
46	A	151	150	67.08
47	A	123	122	2.66
48	A	86	86	8.81

Unscaled Zero Point Vibrational Energy (zpe) 35393.3 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 35198.6 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 BLYP/3-21G

A	B	C
0.24087	0.06241	0.05397

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

Geometric Data calculated at BLYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	-0.027	0.260
C2	-1.294	-0.729	-0.236
C3	1.286	-0.770	-0.178
C4	-2.569	0.030	0.225
C5	2.567	0.028	0.190
O6	-0.051	1.334	-0.353
H7	-0.032	0.040	1.368
H8	-1.299	-1.771	0.128
H9	-1.254	-0.750	-1.339
H10	1.244	-0.909	-1.272
H11	1.303	-1.767	0.297
H12	-3.476	-0.395	-0.233
H13	-2.677	-0.018	1.323
H14	-2.463	1.083	-0.074
H15	3.474	-0.480	-0.174
H16	2.512	1.023	-0.281
H17	2.656	0.153	1.284
H18	0.515	1.928	0.230

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5473	1.5537	2.5628	2.5756	1.4933	1.1104	2.1743	2.1524	2.1647	2.1784	3.5236	2.8739	2.7163	3.5370	2.7826	2.8592	2.0239
C2	1.5473		2.5809	1.5536	3.9578	2.4109	2.1806	1.1042	1.1042	2.7470	2.8475	2.2078	2.2017	2.1626	4.7750	4.1906	4.3237	3.2477
C3	1.5537	2.5809		3.9574	1.5539	2.4987	2.1864	2.7888	2.7929	1.1038	1.1045	4.7774	4.3035	4.1833	2.2074	2.1753	2.2063	2.8354
C4	2.5628	1.5536	3.9574		5.1361	2.8934	2.7823	2.2061	2.1872	4.2021	4.2696	1.1022	1.1043	1.0998	6.0775	5.2019	5.3328	3.6207
C5	2.5756	3.9578	1.5539	5.1361		2.9757	2.8535	4.2650	4.1887	2.1833	2.1985	6.0733	5.3651	5.1465	1.1017	1.1025	1.1047	2.7968
O6	1.4933	2.4109	2.4987	2.8934	2.9757		2.1532	3.3807	2.5999	2.7473	3.4457	3.8389	3.3956	2.4409	3.9685	2.5831	3.3770	1.0070
H7	1.1104	2.1806	2.1864	2.7823	2.8535	2.1532		2.5339	3.0730	3.0812	2.4890	3.8231	2.6458	3.0132	3.8653	3.1873	2.6920	2.2711
H8	2.1743	1.1042	2.7888	2.2061	4.2650	3.3807	2.5339		1.7885	3.0284	2.6078	2.6009	2.5298	3.0894	4.9539	4.7439	4.5480	4.1211
H9	2.1524	1.1042	2.7929	2.1872	4.1887	2.5999	3.0730	1.7885		2.5036	3.2017	2.5078	3.1060	2.5343	4.8769	4.2953	4.7945	3.5724
H10	2.1647	2.7470	1.1038	4.2021	2.1833	2.7473	3.0812	3.0284	2.5036		1.7895	4.8604	4.7851	4.3752	2.5225	2.5148	3.1075	3.2913
H11	2.1784	2.8475	1.1045	4.2696	2.1985	3.4457	2.4890	2.6078	3.2017	1.7895		5.0009	4.4671	4.7381	2.5674	3.0959	2.5485	3.7790
H12	3.5236	2.2078	4.7774	1.1022	6.0733	3.8389	3.8231	2.6009	2.5078	4.8604	5.0009		1.7897	1.7997	6.9514	6.1548	6.3414	4.6414
H13	2.8739	2.2017	4.3035	1.1043	5.3651	3.3956	2.6458	2.5298	3.1060	4.7851	4.4671	1.7897		1.7918	6.3473	5.5302	5.3360	3.8943
H14	2.7163	2.1626	4.1833	1.0998	5.1465	2.4409	3.0132	3.0894	2.5343	4.3752	4.7381	1.7997	1.7918		6.1404	4.9800	5.3776	3.1103
H15	3.5370	4.7750	2.2074	6.0775	1.1017	3.9685	3.8653	4.9539	4.8769	2.5225	2.5674	6.9514	6.3473	6.1404		1.7882	1.7880	3.8366
H16	2.7826	4.1906	2.1753	5.2019	1.1025	2.5831	3.1873	4.7439	4.2953	2.5148	3.0959	6.1548	5.5302	4.9800	1.7882		1.7965	2.2514
H17	2.8592	4.3237	2.2063	5.3328	1.1047	3.3770	2.6920	4.5480	4.7945	3.1075	2.5485	6.3414	5.3360	5.3776	1.7880	1.7965		2.9741
H18	2.0239	3.2477	2.8354	3.6207	2.7968	1.0070	2.2711	4.1211	3.5724	3.2913	3.7790	4.6414	3.8943	3.1103	3.8366	2.2514	2.9741

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	111.472	C1	C2	H8	109.031
C1	C2	H9	107.360	C1	C3	C5	111.959
C1	C3	H10	107.888	C1	C3	H11	108.895
C1	O6	H18	106.459	C2	C1	C3	112.666
C2	C1	O6	104.899	C2	C1	H7	109.157
C2	C4	H12	111.333	C2	C4	H13	110.729
C2	C4	H14	107.953	C3	C1	O6	110.170
C3	C1	H7	109.175	C3	C5	H15	111.308
C3	C5	H16	108.757	C3	C5	H17	111.045
C4	C2	H8	111.080	C4	C2	H9	109.604
C5	C3	H10	109.303	C5	C3	H11	110.440
O6	C1	H7	110.722	H8	C2	H9	108.166
H10	C3	H11	108.252	H12	C4	H13	108.404
H12	C4	H14	109.625	H13	C4	H14	108.761
H15	C5	H16	108.437	H15	C5	H17	108.267
H16	C5	H17	108.964

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.023
2	C	-0.341
3	C	-0.345
4	C	-0.521
5	C	-0.532
6	O	-0.499
7	H	0.153
8	H	0.166
9	H	0.185
10	H	0.184
11	H	0.165
12	H	0.167
13	H	0.162
14	H	0.195
15	H	0.180
16	H	0.170
17	H	0.167
18	H	0.320

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

	x	y	z	Total
	0.900	-0.198	1.196	1.510
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.055	1.689	0.271
y	1.689	-38.616	2.071
z	0.271	2.071	-39.963

Traceless
	x	y	z
x	-0.766	1.689	0.271
y	1.689	1.393	2.071
z	0.271	2.071	-0.627

Polar
3z²-r²	-1.255
x²-y²	-1.439
xy	1.689
xz	0.271
yz	2.071

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

	x	y	z
x	9.754	0.194	0.136
y	0.194	7.993	0.108
z	0.136	0.108	7.380

<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: BLYP/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: BLYP/3-21G

States and conformations

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