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	-271.495435
Energy at 298.15K	-271.508793
Nuclear repulsion energy	257.342629

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	3498	3365	1.34
2	A	3150	3030	17.20
3	A	3123	3004	34.87
4	A	3116	2997	72.69
5	A	3112	2994	18.24
6	A	3095	2977	6.20
7	A	3087	2970	4.06
8	A	3058	2942	36.76
9	A	3051	2935	1.90
10	A	3050	2934	29.03
11	A	3045	2929	21.91
12	A	2983	2870	36.98
13	A	1582	1522	6.95
14	A	1581	1521	7.76
15	A	1567	1507	8.51
16	A	1562	1503	6.63
17	A	1542	1483	6.03
18	A	1531	1473	0.20
19	A	1455	1400	5.39
20	A	1450	1395	18.38
21	A	1426	1371	2.83
22	A	1409	1355	8.41
23	A	1404	1351	0.33
24	A	1361	1309	6.94
25	A	1347	1296	2.18
26	A	1326	1275	0.76
27	A	1275	1227	23.67
28	A	1177	1132	16.74
29	A	1159	1115	0.92
30	A	1109	1066	12.00
31	A	1074	1033	11.82
32	A	1036	996	14.70
33	A	1026	987	4.23
34	A	955	919	52.23
35	A	929	894	17.13
36	A	881	847	6.49
37	A	795	765	2.53
38	A	782	752	1.16
39	A	496	477	2.55
40	A	451	434	8.82
41	A	403	387	6.81
42	A	327	314	10.07
43	A	287	276	25.40
44	A	242	233	7.19
45	A	211	203	37.67
46	A	175	169	53.29
47	A	123	119	2.54
48	A	90	87	4.22

Unscaled Zero Point Vibrational Energy (zpe) 36454.3 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 35069.1 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
0.24538	0.06339	0.05486

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	-0.007	-0.022	0.253
C2	-1.283	-0.723	-0.233
C3	1.274	-0.759	-0.183
C4	-2.548	0.029	0.226
C5	2.548	0.023	0.195
O6	-0.055	1.321	-0.347
H7	-0.029	0.043	1.354
H8	-1.285	-1.757	0.132
H9	-1.246	-0.747	-1.329
H10	1.235	-0.887	-1.271
H11	1.286	-1.753	0.279
H12	-3.451	-0.405	-0.215
H13	-2.645	-0.007	1.318
H14	-2.456	1.072	-0.083
H15	3.449	-0.496	-0.146
H16	2.521	1.009	-0.282
H17	2.620	0.156	1.282
H18	0.538	1.913	0.186

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5347	1.5404	2.5417	2.5562	1.4721	1.1026	2.1583	2.1363	2.1482	2.1606	3.4972	2.8454	2.7038	3.5111	2.7826	2.8269	2.0114
C2	1.5347		2.5573	1.5415	3.9264	2.3870	2.1629	1.0968	1.0967	2.7282	2.8146	2.1917	2.1853	2.1499	4.7381	4.1803	4.2780	3.2307
C3	1.5404	2.5573		3.9234	1.5423	2.4733	2.1684	2.7647	2.7678	1.0964	1.0969	4.7384	4.2637	4.1563	2.1913	2.1660	2.1899	2.7957
C4	2.5417	1.5415	3.9234		5.0963	2.8661	2.7602	2.1892	2.1716	4.1702	4.2280	1.0950	1.0970	1.0926	6.0315	5.1884	5.2765	3.6157
C5	2.5562	3.9264	1.5423	5.0963		2.9587	2.8256	4.2271	4.1605	2.1689	2.1811	6.0288	5.3138	5.1207	1.0945	1.0952	1.0974	2.7591
O6	1.4721	2.3870	2.4733	2.8661	2.9587		2.1275	3.3492	2.5804	2.7192	3.4119	3.8123	3.3538	2.4285	3.9523	2.5961	3.3417	0.9931
H7	1.1026	2.1629	2.1684	2.7602	2.8256	2.1275		2.5126	3.0501	3.0584	2.4719	3.7916	2.6174	3.0028	3.8257	3.1799	2.6523	2.2757
H8	2.1583	1.0968	2.7647	2.1892	4.2271	3.3492	2.5126		1.7764	3.0125	2.5751	2.5768	2.5140	3.0698	4.9070	4.7237	4.4982	4.0981
H9	2.1363	1.0967	2.7678	2.1716	4.1605	2.5804	3.0501	1.7764		2.4851	3.1634	2.4946	3.0845	2.5154	4.8479	4.2863	4.7516	3.5429
H10	2.1482	2.7282	1.0964	4.1702	2.1689	2.7192	3.0584	3.0125	2.4851		1.7767	4.8279	4.7473	4.3445	2.5143	2.4962	3.0865	3.2330
H11	2.1606	2.8146	1.0969	4.2280	2.1811	3.4119	2.4719	2.5751	3.1634	1.7767		4.9499	4.4253	4.7030	2.5378	3.0777	2.5360	3.7429
H12	3.4972	2.1917	4.7384	1.0950	6.0288	3.8123	3.7916	2.5768	2.4946	4.8279	4.9499		1.7772	1.7864	6.9013	6.1384	6.2785	4.6312
H13	2.8454	2.1853	4.2637	1.0970	5.3138	3.3538	2.6174	2.5140	3.0845	4.7473	4.4253	1.7772		1.7792	6.2870	5.5036	5.2683	3.8858
H14	2.7038	2.1499	4.1563	1.0926	5.1207	2.4285	3.0028	3.0698	2.5154	4.3445	4.7030	1.7864	1.7792		6.1104	4.9821	5.3360	3.1213
H15	3.5111	4.7381	2.1913	6.0315	1.0945	3.9523	3.8257	4.9070	4.8479	2.5143	2.5378	6.9013	6.2870	6.1104		1.7735	1.7753	3.7937
H16	2.7826	4.1803	2.1660	5.1884	1.0952	2.5961	3.1799	4.7237	4.2863	2.4962	3.0777	6.1384	5.5036	4.9821	1.7735		1.7839	2.2298
H17	2.8269	4.2780	2.1899	5.2765	1.0974	3.3417	2.6523	4.4982	4.7516	3.0865	2.5360	6.2785	5.2683	5.3360	1.7753	1.7839		2.9366
H18	2.0114	3.2307	2.7957	3.6157	2.7591	0.9931	2.2757	4.0981	3.5429	3.2330	3.7429	4.6312	3.8858	3.1213	3.7937	2.2298	2.9366

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	111.428	C1	C2	H8	109.070
C1	C2	H9	107.377	C1	C3	C5	112.032
C1	C3	H10	107.923	C1	C3	H11	108.854
C1	O6	H18	107.774	C2	C1	C3	112.526
C2	C1	O6	105.078	C2	C1	H7	109.090
C2	C4	H12	111.341	C2	C4	H13	110.710
C2	C4	H14	108.200	C3	C1	O6	110.349
C3	C1	H7	109.127	C3	C5	H15	111.278
C3	C5	H16	109.238	C3	C5	H17	110.998
C4	C2	H8	111.028	C4	C2	H9	109.648
C5	C3	H10	109.398	C5	C3	H11	110.327
O6	C1	H7	110.621	H8	C2	H9	108.166
H10	C3	H11	108.201	H12	C4	H13	108.348
H12	C4	H14	109.502	H13	C4	H14	108.701
H15	C5	H16	108.172	H15	C5	H17	108.183
H16	C5	H17	108.898

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.033
2	C	-0.372
3	C	-0.378
4	C	-0.556
5	C	-0.567
6	O	-0.547
7	H	0.166
8	H	0.180
9	H	0.200
10	H	0.200
11	H	0.181
12	H	0.180
13	H	0.174
14	H	0.211
15	H	0.194
16	H	0.183
17	H	0.180
18	H	0.337

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

	x	y	z	Total
	1.027	-0.255	1.207	1.605
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.768	1.847	0.243
y	1.847	-38.540	2.025
z	0.243	2.025	-39.906

Traceless
	x	y	z
x	-0.545	1.847	0.243
y	1.847	1.297	2.025
z	0.243	2.025	-0.752

Polar
3z²-r²	-1.504
x²-y²	-1.228
xy	1.847
xz	0.243
yz	2.025

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

	x	y	z
x	9.302	0.209	0.125
y	0.209	7.747	0.082
z	0.125	0.082	7.209

<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: 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 (3-Pentanol)

using model chemistry: B3LYP/3-21G*

States and conformations

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