CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-273.008832
Energy at 298.15K	-273.022137
Nuclear repulsion energy	258.065891

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3835	3701	14.66
2	A	3127	3017	24.32
3	A	3104	2995	29.76
4	A	3098	2990	51.65
5	A	3093	2985	49.43
6	A	3067	2960	21.95
7	A	3058	2951	1.12
8	A	3035	2929	31.28
9	A	3029	2923	50.53
10	A	3026	2920	20.32
11	A	3021	2915	2.17
12	A	2936	2834	47.62
13	A	1512	1459	4.60
14	A	1510	1457	4.03
15	A	1500	1448	5.22
16	A	1496	1444	4.07
17	A	1481	1429	1.26
18	A	1471	1419	0.42
19	A	1435	1384	7.49
20	A	1409	1360	2.07
21	A	1404	1355	1.50
22	A	1396	1347	11.52
23	A	1372	1324	0.36
24	A	1329	1283	16.28
25	A	1311	1266	5.47
26	A	1285	1240	7.42
27	A	1258	1214	28.15
28	A	1168	1127	20.76
29	A	1157	1117	4.11
30	A	1092	1054	8.76
31	A	1059	1022	22.20
32	A	1038	1002	2.90
33	A	1021	985	0.30
34	A	974	940	48.16
35	A	929	896	8.51
36	A	860	830	3.68
37	A	778	750	1.46
38	A	768	742	0.21
39	A	493	475	2.73
40	A	474	457	7.01
41	A	394	380	2.41
42	A	308	298	2.77
43	A	287	277	68.85
44	A	234	225	32.59
45	A	213	206	6.33
46	A	188	181	0.58
47	A	106	103	1.66
48	A	91	88	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36113.9 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 34849.9 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 B3LYP/6-31G(2df,p)

A	B	C
0.24722	0.06281	0.05463

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	0.027	0.214
C2	-1.280	-0.682	-0.251
C3	1.262	-0.720	-0.215
C4	-2.564	-0.021	0.257
C5	2.557	-0.036	0.234
O6	-0.051	1.345	-0.332
H7	-0.023	0.084	1.317
H8	-1.236	-1.727	0.080
H9	-1.278	-0.697	-1.349
H10	1.255	-0.819	-1.307
H11	1.222	-1.736	0.198
H12	-3.451	-0.536	-0.124
H13	-2.612	-0.041	1.352
H14	-2.608	1.023	-0.061
H15	3.435	-0.619	-0.060
H16	2.664	0.955	-0.220
H17	2.589	0.084	1.323
H18	0.650	1.862	0.076

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5285	1.5347	2.5561	2.5662	1.4281	1.1052	2.1442	2.1392	2.1504	2.1499	3.5045	2.8422	2.7976	3.5141	2.8622	2.8252	1.9546
C2	1.5285		2.5429	1.5305	3.9213	2.3724	2.1509	1.0967	1.0974	2.7495	2.7526	2.1792	2.1803	2.1695	4.7197	4.2706	4.2473	3.2098
C3	1.5347	2.5429		3.9176	1.5315	2.4504	2.1555	2.7089	2.7814	1.0971	1.0973	4.7174	4.2336	4.2473	2.1809	2.1843	2.1848	2.6696
C4	2.5561	1.5305	3.9176		5.1207	2.9201	2.7547	2.1690	2.1653	4.2027	4.1569	1.0943	1.0961	1.0926	6.0368	5.3394	5.2632	3.7287
C5	2.5662	3.9213	1.5315	5.1207		3.0053	2.8013	4.1550	4.2006	2.1643	2.1612	6.0392	5.2885	5.2806	1.0939	1.0957	1.0966	2.6957
O6	1.4281	2.3724	2.4504	2.9201	3.0053		2.0770	3.3182	2.5905	2.7095	3.3762	3.8912	3.3639	2.5911	4.0108	2.7453	3.3620	0.9613
H7	1.1052	2.1509	2.1555	2.7547	2.8013	2.0770		2.5056	3.0480	3.0558	2.4731	3.7695	2.5918	3.0762	3.7884	3.2167	2.6128	2.2709
H8	2.1442	1.0967	2.7089	2.1690	4.1550	3.3182	2.5056		1.7610	2.9914	2.4610	2.5233	2.5206	3.0765	4.8023	4.7421	4.4108	4.0536
H9	2.1392	1.0974	2.7814	2.1653	4.2006	2.5905	3.0480	1.7610		2.5355	3.1180	2.4996	3.0826	2.5272	4.8865	4.4203	4.7647	3.5061
H10	2.1504	2.7495	1.0971	4.2027	2.1643	2.7095	3.0558	2.9914	2.5355		1.7630	4.8602	4.7567	4.4571	2.5202	2.5130	3.0850	3.0770
H11	2.1499	2.7526	1.0973	4.1569	2.1612	3.3762	2.4731	2.4610	3.1180	1.7630		4.8358	4.3482	4.7279	2.4920	3.0813	2.5390	3.6453
H12	3.5045	2.1792	4.7174	1.0943	6.0392	3.8912	3.7695	2.5233	2.4996	4.8602	4.8358		1.7684	1.7737	6.8868	6.2948	6.2421	4.7543
H13	2.8422	2.1803	4.2336	1.0961	5.2885	3.3639	2.5918	2.5206	3.0826	4.7567	4.3482	1.7684		1.7691	6.2365	5.5946	5.2029	3.9858
H14	2.7976	2.1695	4.2473	1.0926	5.2806	2.5911	3.0762	3.0765	2.5272	4.4571	4.7279	1.7737	1.7691		6.2621	5.2747	5.4598	3.3664
H15	3.5141	4.7197	2.1809	6.0368	1.0939	4.0108	3.7884	4.8023	4.8865	2.5202	2.4920	6.8868	6.2365	6.2621		1.7600	1.7670	3.7327
H16	2.8622	4.2706	2.1843	5.3394	1.0957	2.7453	3.2167	4.7421	4.4203	2.5130	3.0813	6.2948	5.5946	5.2747	1.7600		1.7740	2.2290
H17	2.8252	4.2473	2.1848	5.2632	1.0966	3.3620	2.6128	4.4108	4.7647	3.0850	2.5390	6.2421	5.2029	5.4598	1.7670	1.7740		2.9119
H18	1.9546	3.2098	2.6696	3.7287	2.6957	0.9613	2.2709	4.0536	3.5061	3.0770	3.6453	4.7543	3.9858	3.3664	3.7327	2.2290	2.9119

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	113.364	C1	C2	H8	108.413
C1	C2	H9	107.983	C1	C3	C5	113.638
C1	C3	H10	108.445	C1	C3	H11	108.390
C1	O6	H18	108.190	C2	C1	C3	112.233
C2	C1	O6	106.675	C2	C1	H7	108.444
C2	C4	H12	111.163	C2	C4	H13	111.141
C2	C4	H14	110.489	C3	C1	O6	111.553
C3	C1	H7	108.377	C3	C5	H15	111.246
C3	C5	H16	111.414	C3	C5	H17	111.403
C4	C2	H8	110.204	C4	C2	H9	109.875
C5	C3	H10	109.742	C5	C3	H11	109.490
O6	C1	H7	109.492	H8	C2	H9	106.761
H10	C3	H11	106.908	H12	C4	H13	107.669
H12	C4	H14	108.395	H13	C4	H14	107.855
H15	C5	H16	106.991	H15	C5	H17	107.538
H16	C5	H17	108.040

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.143
2	C	-0.161
3	C	-0.168
4	C	-0.385
5	C	-0.405
6	O	-0.437
7	H	0.055
8	H	0.090
9	H	0.102
10	H	0.101
11	H	0.092
12	H	0.106
13	H	0.106
14	H	0.134
15	H	0.119
16	H	0.112
17	H	0.113
18	H	0.283

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

	x	y	z	Total
	1.040	-0.416	0.832	1.395
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.266	1.971	0.236
y	1.971	-38.785	1.361
z	0.236	1.361	-39.711

Traceless
	x	y	z
x	-0.018	1.971	0.236
y	1.971	0.704	1.361
z	0.236	1.361	-0.686

Polar
3z²-r²	-1.372
x²-y²	-0.481
xy	1.971
xz	0.236
yz	1.361

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

	x	y	z
x	10.478	0.137	0.053
y	0.137	8.420	0.089
z	0.053	0.089	7.922

<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/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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