CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-272.993318
Energy at 298.15K	-273.006649
Nuclear repulsion energy	257.604800

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3792	3678	18.42
2	A	3124	3030	23.81
3	A	3101	3008	30.32
4	A	3095	3002	53.92
5	A	3089	2996	53.52
6	A	3064	2972	23.45
7	A	3055	2964	1.03
8	A	3028	2938	24.21
9	A	3025	2935	56.42
10	A	3020	2929	25.94
11	A	3018	2927	9.00
12	A	2931	2843	54.62
13	A	1483	1438	5.58
14	A	1481	1437	4.80
15	A	1471	1426	6.99
16	A	1465	1421	4.60
17	A	1455	1411	1.74
18	A	1444	1401	0.92
19	A	1426	1383	6.45
20	A	1398	1356	0.93
21	A	1389	1347	2.24
22	A	1384	1343	11.35
23	A	1358	1317	0.14
24	A	1320	1280	15.96
25	A	1299	1260	5.52
26	A	1274	1236	8.18
27	A	1247	1209	27.54
28	A	1165	1130	22.94
29	A	1147	1112	3.69
30	A	1090	1058	7.88
31	A	1066	1034	21.58
32	A	1036	1004	1.98
33	A	1020	990	0.83
34	A	972	943	50.89
35	A	933	905	9.11
36	A	861	835	3.84
37	A	779	756	1.51
38	A	770	747	0.18
39	A	494	479	3.03
40	A	478	464	6.83
41	A	395	383	1.92
42	A	311	302	3.36
43	A	276	267	71.43
44	A	239	232	33.89
45	A	221	214	4.01
46	A	190	185	0.25
47	A	107	104	2.10
48	A	93	90	0.04

Unscaled Zero Point Vibrational Energy (zpe) 35938.6 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 34860.4 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/cc-pVDZ

A	B	C
0.24659	0.06269	0.05456

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	0.023	0.215
C2	-1.281	-0.684	-0.248
C3	1.265	-0.717	-0.219
C4	-2.564	-0.020	0.256
C5	2.558	-0.036	0.236
O6	-0.055	1.345	-0.333
H7	-0.021	0.079	1.326
H8	-1.238	-1.735	0.088
H9	-1.277	-0.703	-1.352
H10	1.256	-0.804	-1.320
H11	1.227	-1.744	0.185
H12	-3.459	-0.533	-0.132
H13	-2.618	-0.040	1.358
H14	-2.602	1.032	-0.063
H15	3.446	-0.605	-0.084
H16	2.654	0.976	-0.194
H17	2.602	0.056	1.335
H18	0.650	1.863	0.079

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5283	1.5346	2.5568	2.5671	1.4319	1.1127	2.1497	2.1431	2.1533	2.1565	3.5124	2.8506	2.7971	3.5229	2.8563	2.8406	1.9585
C2	1.5283		2.5464	1.5297	3.9238	2.3729	2.1557	1.1041	1.1049	2.7573	2.7574	2.1857	2.1866	2.1737	4.7303	4.2711	4.2585	3.2133
C3	1.5346	2.5464		3.9204	1.5306	2.4508	2.1616	2.7192	2.7828	1.1045	1.1047	4.7278	4.2453	4.2466	2.1878	2.1894	2.1910	2.6684
C4	2.5568	1.5297	3.9204		5.1224	2.9166	2.7607	2.1747	2.1703	4.2061	4.1655	1.1017	1.1038	1.1002	6.0475	5.3309	5.2782	3.7293
C5	2.5671	3.9238	1.5306	5.1224		3.0102	2.8027	4.1617	4.2040	2.1689	2.1661	6.0487	5.2971	5.2781	1.1014	1.1035	1.1042	2.6967
O6	1.4319	2.3729	2.4508	2.9166	3.0102		2.0871	3.3267	2.5938	2.7042	3.3850	3.8928	3.3690	2.5803	4.0149	2.7373	3.3917	0.9670
H7	1.1127	2.1557	2.1616	2.7607	2.8027	2.0871		2.5113	3.0597	3.0677	2.4870	3.7838	2.6003	3.0817	3.8044	3.2044	2.6233	2.2772
H8	2.1497	1.1041	2.7192	2.1747	4.1617	3.3267	2.5113		1.7721	3.0113	2.4669	2.5351	2.5287	3.0892	4.8208	4.7510	4.4172	4.0634
H9	2.1431	1.1049	2.7828	2.1703	4.2040	2.5938	3.0597	1.7721		2.5351	3.1171	2.5059	3.0962	2.5360	4.8905	4.4280	4.7796	3.5138
H10	2.1533	2.7573	1.1045	4.2061	2.1689	2.7042	3.0677	3.0113	2.5351		1.7745	4.8698	4.7715	4.4539	2.5217	2.5272	3.0983	3.0719
H11	2.1565	2.7574	1.1047	4.1655	2.1661	3.3850	2.4870	2.4669	3.1171	1.7745		4.8503	4.3669	4.7363	2.5082	3.0946	2.5409	3.6545
H12	3.5124	2.1857	4.7278	1.1017	6.0487	3.8928	3.7838	2.5351	2.5059	4.8698	4.8503		1.7802	1.7857	6.9048	6.2961	6.2636	4.7610
H13	2.8506	2.1866	4.2453	1.1038	5.2971	3.3690	2.6003	2.5287	3.0962	4.7715	4.3669	1.7802		1.7801	6.2587	5.5889	5.2215	3.9925
H14	2.7971	2.1737	4.2466	1.1002	5.2781	2.5803	3.0817	3.0892	2.5360	4.4539	4.7363	1.7857	1.7801		6.2652	5.2575	5.4761	3.3594
H15	3.5229	4.7303	2.1878	6.0475	1.1014	4.0149	3.8044	4.8208	4.8905	2.5217	2.5082	6.9048	6.2587	6.2652		1.7714	1.7786	3.7325
H16	2.8563	4.2711	2.1894	5.3309	1.1035	2.7373	3.2044	4.7510	4.4280	2.5272	3.0946	6.2961	5.5889	5.2575	1.7714		1.7849	2.2082
H17	2.8406	4.2585	2.1910	5.2782	1.1042	3.3917	2.6233	4.4172	4.7796	3.0983	2.5409	6.2636	5.2215	5.4761	1.7786	1.7849		2.9411
H18	1.9585	3.2133	2.6684	3.7293	2.6967	0.9670	2.2772	4.0634	3.5138	3.0719	3.6545	4.7610	3.9925	3.3594	3.7325	2.2082	2.9411

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	113.458	C1	C2	H8	108.424
C1	C2	H9	107.867	C1	C3	C5	113.750
C1	C3	H10	108.256	C1	C3	H11	108.491
C1	O6	H18	107.883	C2	C1	C3	112.480
C2	C1	O6	106.523	C2	C1	H7	108.396
C2	C4	H12	111.287	C2	C4	H13	111.230
C2	C4	H14	110.425	C3	C1	O6	111.371
C3	C1	H7	108.427	C3	C5	H15	111.406
C3	C5	H16	111.408	C3	C5	H17	111.493
C4	C2	H8	110.276	C4	C2	H9	109.873
C5	C3	H10	109.727	C5	C3	H11	109.500
O6	C1	H7	109.577	H8	C2	H9	106.689
H10	C3	H11	106.881	H12	C4	H13	107.638
H12	C4	H14	108.386	H13	C4	H14	107.739
H15	C5	H16	106.914	H15	C5	H17	107.491
H16	C5	H17	107.904

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.055
2	C	0.003
3	C	0.006
4	C	-0.002
5	C	-0.026
6	O	-0.262
7	H	-0.022
8	H	-0.001
9	H	0.009
10	H	0.008
11	H	0.000
12	H	0.009
13	H	0.010
14	H	0.031
15	H	0.020
16	H	0.010
17	H	0.017
18	H	0.136

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

	x	y	z	Total
	1.075	-0.377	0.857	1.426
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.727	2.002	0.211
y	2.002	-39.206	1.350
z	0.211	1.350	-40.284

Traceless
	x	y	z
x	0.018	2.002	0.211
y	2.002	0.800	1.350
z	0.211	1.350	-0.817

Polar
3z²-r²	-1.635
x²-y²	-0.521
xy	2.002
xz	0.211
yz	1.350

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

	x	y	z
x	10.733	0.137	0.060
y	0.137	8.611	0.130
z	0.060	0.130	8.191

<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/cc-pVDZ

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/cc-pVDZ

States and conformations

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