CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G*

	hartrees
Energy at 0K	-271.519033
Energy at 298.15K	-271.532333
Nuclear repulsion energy	260.927306

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 LSDA/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3664	3596	11.44
2	A	3091	3034	11.67
3	A	3077	3019	14.77
4	A	3070	3012	27.03
5	A	3049	2992	37.93
6	A	3025	2968	18.31
7	A	3018	2962	0.28
8	A	2991	2935	27.02
9	A	2977	2922	48.94
10	A	2973	2918	7.50
11	A	2970	2915	2.28
12	A	2849	2796	58.57
13	A	1474	1447	10.70
14	A	1471	1444	10.30
15	A	1459	1431	11.16
16	A	1453	1426	8.64
17	A	1436	1409	5.75
18	A	1425	1398	3.06
19	A	1413	1386	8.99
20	A	1374	1348	2.13
21	A	1360	1334	15.84
22	A	1356	1331	19.93
23	A	1320	1295	0.13
24	A	1287	1263	18.52
25	A	1261	1238	1.49
26	A	1245	1222	9.15
27	A	1217	1195	18.75
28	A	1173	1151	35.32
29	A	1140	1119	2.94
30	A	1095	1075	0.78
31	A	1078	1058	25.96
32	A	1029	1010	6.48
33	A	1004	985	5.37
34	A	972	954	52.30
35	A	937	919	11.31
36	A	850	834	6.07
37	A	770	755	3.51
38	A	749	735	0.64
39	A	490	481	3.67
40	A	473	464	9.66
41	A	399	392	8.52
42	A	336	330	79.73
43	A	309	304	19.98
44	A	239	234	24.54
45	A	216	212	5.67
46	A	185	181	0.15
47	A	114	112	1.81
48	A	97	95	0.06

Unscaled Zero Point Vibrational Energy (zpe) 35479.3 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 34815.9 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 LSDA/6-31G*

A	B	C
0.25543	0.06506	0.05646

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

Geometric Data calculated at LSDA/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.012	0.003	0.232
C2	-1.268	-0.691	-0.230
C3	1.243	-0.737	-0.183
C4	-2.519	0.022	0.222
C5	2.506	0.001	0.198
O6	-0.047	1.303	-0.317
H7	-0.032	0.059	1.350
H8	-1.246	-1.736	0.135
H9	-1.231	-0.739	-1.337
H10	1.207	-0.889	-1.280
H11	1.230	-1.742	0.281
H12	-3.432	-0.455	-0.171
H13	-2.593	0.033	1.325
H14	-2.494	1.070	-0.120
H15	3.414	-0.562	-0.074
H16	2.570	0.974	-0.325
H17	2.547	0.194	1.286
H18	0.731	1.784	0.030

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5077	1.5151	2.5077	2.5176	1.4110	1.1197	2.1343	2.1215	2.1368	2.1427	3.4746	2.8036	2.7246	3.4851	2.8140	2.7741	1.9402
C2	1.5077		2.5118	1.5101	3.8600	2.3395	2.1422	1.1067	1.1081	2.6948	2.7580	2.1784	2.1684	2.1487	4.6856	4.1843	4.1996	3.1921
C3	1.5151	2.5118		3.8598	1.5111	2.4171	2.1471	2.7005	2.7305	1.1077	1.1070	4.6842	4.1937	4.1517	2.1801	2.1698	2.1739	2.5814
C4	2.5077	1.5101	3.8598		5.0250	2.8364	2.7317	2.1723	2.1610	4.1194	4.1444	1.1027	1.1053	1.1026	5.9689	5.2065	5.1799	3.7025
C5	2.5176	3.8600	1.5111	5.0250		2.9107	2.7874	4.1343	4.1071	2.1592	2.1615	5.9668	5.2222	5.1224	1.1024	1.1063	1.1062	2.5208
O6	1.4110	2.3395	2.4171	2.8364	2.9107		2.0800	3.2973	2.5718	2.7020	3.3553	3.8174	3.2854	2.4664	3.9381	2.6372	3.2445	0.9782
H7	1.1197	2.1422	2.1471	2.7317	2.7874	2.0800		2.4841	3.0492	3.0575	2.4452	3.7608	2.5619	3.0409	3.7792	3.2271	2.5832	2.3028
H8	2.1343	1.1067	2.7005	2.1723	4.1343	3.2973	2.4841		1.7773	2.9549	2.4804	2.5525	2.5221	3.0810	4.8093	4.7024	4.4084	4.0381
H9	2.1215	1.1081	2.7305	2.1610	4.1071	2.5718	3.0492	1.7773		2.4433	3.1119	2.5068	3.0884	2.5196	4.8169	4.2906	4.6936	3.4766
H10	2.1368	2.6948	1.1077	4.1194	2.1592	2.7020	3.0575	2.9549	2.4433		1.7789	4.7893	4.6984	4.3448	2.5360	2.4978	3.0908	3.0140
H11	2.1427	2.7580	1.1070	4.1444	2.1615	3.3553	2.4452	2.4804	3.1119	1.7789		4.8583	4.3430	4.6839	2.5070	3.0885	2.5479	3.5701
H12	3.4746	2.1784	4.6842	1.1027	5.9668	3.8174	3.7608	2.5525	2.5068	4.7893	4.8583		1.7836	1.7909	6.8475	6.1720	6.1887	4.7317
H13	2.8036	2.1684	4.1937	1.1053	5.2222	3.2854	2.5619	2.5221	3.0884	4.6984	4.3430	1.7836		1.7812	6.1963	5.5018	5.1432	3.9746
H14	2.7246	2.1487	4.1517	1.1026	5.1224	2.4664	3.0409	3.0810	2.5196	4.3448	4.6839	1.7909	1.7812		6.1290	5.0692	5.3065	3.3069
H15	3.4851	4.6856	2.1801	5.9689	1.1024	3.9381	3.7792	4.8093	4.8169	2.5360	2.5070	6.8475	6.1963	6.1290		1.7702	1.7808	3.5649
H16	2.8140	4.1843	2.1698	5.2065	1.1063	2.6372	3.2271	4.7024	4.2906	2.4978	3.0885	6.1720	5.5018	5.0692	1.7702		1.7906	2.0404
H17	2.7741	4.1996	2.1739	5.1799	1.1062	3.2445	2.5832	4.4084	4.6936	3.0908	2.5479	6.1887	5.1432	5.3065	1.7808	1.7906		2.7212
H18	1.9402	3.1921	2.5814	3.7025	2.5208	0.9782	2.3028	4.0381	3.4766	3.0140	3.5701	4.7317	3.9746	3.3069	3.5649	2.0404	2.7212

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	112.395	C1	C2	H8	108.466
C1	C2	H9	107.410	C1	C3	C5	112.591
C1	C3	H10	108.111	C1	C3	H11	108.604
C1	O6	H18	107.205	C2	C1	C3	112.390
C2	C1	O6	106.504	C2	C1	H7	108.330
C2	C4	H12	112.029	C2	C4	H13	111.068
C2	C4	H14	109.668	C3	C1	O6	111.338
C3	C1	H7	108.217	C3	C5	H15	112.110
C3	C5	H16	111.044	C3	C5	H17	111.373
C4	C2	H8	111.287	C4	C2	H9	110.316
C5	C3	H10	110.119	C5	C3	H11	110.342
O6	C1	H7	110.017	H8	C2	H9	106.728
H10	C3	H11	106.881	H12	C4	H13	107.764
H12	C4	H14	108.603	H13	C4	H14	107.568
H15	C5	H16	106.543	H15	C5	H17	107.475
H16	C5	H17	108.058

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.077
2	C	-0.311
3	C	-0.305
4	C	-0.536
5	C	-0.564
6	O	-0.584
7	H	0.122
8	H	0.156
9	H	0.167
10	H	0.167
11	H	0.158
12	H	0.168
13	H	0.163
14	H	0.197
15	H	0.186
16	H	0.164
17	H	0.174
18	H	0.400

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

	x	y	z	Total
	1.285	-0.397	0.765	1.547
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.643	2.160	0.186
y	2.160	-38.885	1.162
z	0.186	1.162	-39.966

Traceless
	x	y	z
x	0.783	2.160	0.186
y	2.160	0.420	1.162
z	0.186	1.162	-1.203

Polar
3z²-r²	-2.405
x²-y²	0.242
xy	2.160
xz	0.186
yz	1.162

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

	x	y	z
x	10.387	0.141	0.058
y	0.141	8.333	0.040
z	0.058	0.040	7.947

<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: LSDA/6-31G*

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: LSDA/6-31G*

States and conformations

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