CCCBDB calculation results Page

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

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-271.125062
Energy at 298.15K	-271.138314
Nuclear repulsion energy	256.614226

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 PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3378	3348	1.86
2	A	3085	3057	14.95
3	A	3062	3034	23.47
4	A	3055	3027	63.42
5	A	3052	3024	23.19
6	A	3030	3003	7.26
7	A	3022	2995	1.89
8	A	2987	2960	38.64
9	A	2982	2955	25.25
10	A	2980	2953	6.10
11	A	2974	2947	20.45
12	A	2896	2870	40.51
13	A	1536	1522	9.24
14	A	1534	1520	8.01
15	A	1519	1505	9.41
16	A	1513	1499	8.08
17	A	1489	1475	8.04
18	A	1478	1464	0.44
19	A	1406	1393	8.33
20	A	1396	1383	24.24
21	A	1376	1364	3.15
22	A	1361	1349	9.99
23	A	1352	1340	0.31
24	A	1319	1307	6.27
25	A	1296	1284	1.80
26	A	1283	1271	0.81
27	A	1238	1227	18.50
28	A	1143	1133	15.44
29	A	1123	1112	0.31
30	A	1079	1069	9.56
31	A	1040	1030	15.42
32	A	1024	1014	14.28
33	A	1007	998	0.51
34	A	932	923	32.16
35	A	915	907	42.09
36	A	856	848	6.92
37	A	769	762	3.68
38	A	761	754	1.34
39	A	480	476	2.26
40	A	439	435	8.90
41	A	397	393	8.95
42	A	326	323	14.11
43	A	290	288	18.74
44	A	237	235	7.47
45	A	206	205	37.80
46	A	171	169	46.25
47	A	124	123	2.78
48	A	91	90	3.68

Unscaled Zero Point Vibrational Energy (zpe) 35503.9 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 35180.8 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 PBEPBE/3-21G

A	B	C
0.24340	0.06335	0.05478

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	-0.025	0.259
C2	-1.285	-0.724	-0.237
C3	1.275	-0.768	-0.175
C4	-2.549	0.033	0.225
C5	2.546	0.029	0.188
O6	-0.053	1.324	-0.348
H7	-0.035	0.035	1.370
H8	-1.288	-1.770	0.123
H9	-1.241	-0.739	-1.343
H10	1.230	-0.910	-1.271
H11	1.291	-1.765	0.304
H12	-3.461	-0.384	-0.235
H13	-2.655	-0.020	1.324
H14	-2.435	1.089	-0.069
H15	3.458	-0.484	-0.160
H16	2.498	1.018	-0.301
H17	2.625	0.172	1.283
H18	0.561	1.899	0.201

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5378	1.5447	2.5417	2.5555	1.4801	1.1138	2.1675	2.1429	2.1576	2.1715	3.5067	2.8533	2.6908	3.5214	2.7714	2.8316	2.0080
C2	1.5378		2.5614	1.5436	3.9277	2.3924	2.1736	1.1059	1.1063	2.7256	2.8306	2.2024	2.1931	2.1532	4.7502	4.1654	4.2894	3.2377
C3	1.5447	2.5614		3.9273	1.5439	2.4844	2.1795	2.7676	2.7737	1.1060	1.1063	4.7522	4.2723	4.1504	2.2018	2.1687	2.1979	2.7872
C4	2.5417	1.5436	3.9273		5.0949	2.8674	2.7628	2.2021	2.1822	4.1719	4.2403	1.1035	1.1057	1.1019	6.0415	5.1686	5.2822	3.6270
C5	2.5555	3.9277	1.5439	5.0949		2.9530	2.8385	4.2353	4.1562	2.1785	2.1930	6.0363	5.3236	5.0992	1.1031	1.1046	1.1063	2.7273
O6	1.4801	2.3924	2.4844	2.8674	2.9530		2.1477	3.3638	2.5796	2.7372	3.4314	3.8137	3.3716	2.4096	3.9541	2.5697	3.3400	1.0048
H7	1.1138	2.1736	2.1795	2.7628	2.8385	2.1477		2.5267	3.0682	3.0776	2.4771	3.8070	2.6211	2.9908	3.8486	3.1894	2.6642	2.2796
H8	2.1675	1.1059	2.7676	2.2021	4.2353	3.3638	2.5267		1.7924	3.0032	2.5848	2.6022	2.5248	3.0860	4.9253	4.7204	4.5190	4.1092
H9	2.1429	1.1063	2.7737	2.1822	4.1562	2.5796	3.0682	1.7924		2.4777	3.1897	2.5066	3.1028	2.5271	4.8525	4.2602	4.7605	3.5480
H10	2.1576	2.7256	1.1060	4.1719	2.1785	2.7372	3.0776	3.0032	2.4777		1.7932	4.8329	4.7560	4.3444	2.5266	2.5040	3.1047	3.2420
H11	2.1715	2.8306	1.1063	4.2403	2.1930	3.4314	2.4771	2.5848	3.1897	1.7932		4.9778	4.4334	4.7082	2.5604	3.0938	2.5476	3.7380
H12	3.5067	2.2024	4.7522	1.1035	6.0363	3.8137	3.8070	2.6022	2.5066	4.8329	4.9778		1.7925	1.8026	6.9207	6.1221	6.2967	4.6457
H13	2.8533	2.1931	4.2723	1.1057	5.3236	3.3716	2.6211	2.5248	3.1028	4.7560	4.4334	1.7925		1.7940	6.3078	5.5015	5.2830	3.9095
H14	2.6908	2.1532	4.1504	1.1019	5.0992	2.4096	2.9908	3.0860	2.5271	4.3444	4.7082	1.8026	1.7940		6.1004	4.9388	5.3169	3.1157
H15	3.5214	4.7502	2.2018	6.0415	1.1031	3.9541	3.8486	4.9253	4.8525	2.5266	2.5604	6.9207	6.3078	6.1004		1.7888	1.7904	3.7689
H16	2.7714	4.1654	2.1687	5.1686	1.1046	2.5697	3.1894	4.7204	4.2602	2.5040	3.0938	6.1221	5.5015	4.9388	1.7888		1.7999	2.1861
H17	2.8316	4.2894	2.1979	5.2822	1.1063	3.3400	2.6642	4.5190	4.7605	3.1047	2.5476	6.2967	5.2830	5.3169	1.7904	1.7999		2.9003
H18	2.0080	3.2377	2.7872	3.6270	2.7273	1.0048	2.2796	4.1092	3.5480	3.2420	3.7380	4.6457	3.9095	3.1157	3.7689	2.1861	2.9003

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	111.143	C1	C2	H8	109.051
C1	C2	H9	107.146	C1	C3	C5	111.662
C1	C3	H10	107.823	C1	C3	H11	108.871
C1	O6	H18	106.241	C2	C1	C3	112.388
C2	C1	O6	104.871	C2	C1	H7	109.065
C2	C4	H12	111.535	C2	C4	H13	110.663
C2	C4	H14	107.792	C3	C1	O6	110.420
C3	C1	H7	109.056	C3	C5	H15	111.483
C3	C5	H16	108.802	C3	C5	H17	110.986
C4	C2	H8	111.360	C4	C2	H9	109.772
C5	C3	H10	109.483	C5	C3	H11	110.601
O6	C1	H7	111.000	H8	C2	H9	108.233
H10	C3	H11	108.302	H12	C4	H13	108.466
H12	C4	H14	109.641	H13	C4	H14	108.702
H15	C5	H16	108.238	H15	C5	H17	108.267
H16	C5	H17	108.998

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.013
2	C	-0.402
3	C	-0.406
4	C	-0.598
5	C	-0.610
6	O	-0.507
7	H	0.180
8	H	0.195
9	H	0.214
10	H	0.213
11	H	0.195
12	H	0.195
13	H	0.189
14	H	0.223
15	H	0.209
16	H	0.194
17	H	0.195
18	H	0.335

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

	x	y	z	Total
	1.010	-0.205	1.150	1.544
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.709	1.837	0.275
y	1.837	-38.489	1.946
z	0.275	1.946	-39.828

Traceless
	x	y	z
x	-0.551	1.837	0.275
y	1.837	1.280	1.946
z	0.275	1.946	-0.729

Polar
3z²-r²	-1.458
x²-y²	-1.221
xy	1.837
xz	0.275
yz	1.946

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

	x	y	z
x	9.746	0.195	0.131
y	0.195	7.950	0.088
z	0.131	0.088	7.388

<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: PBEPBE/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: PBEPBE/3-21G

States and conformations

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