CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-272.902385
Energy at 298.15K	-272.915711
Nuclear repulsion energy	258.542507

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 B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3869	3708	14.97
2	A	3154	3023	22.64
3	A	3133	3003	28.05
4	A	3127	2997	48.98
5	A	3121	2992	48.65
6	A	3095	2967	22.64
7	A	3088	2959	0.82
8	A	3053	2926	31.57
9	A	3050	2923	49.10
10	A	3044	2918	28.22
11	A	3043	2916	0.97
12	A	2959	2835	52.45
13	A	1520	1457	6.52
14	A	1518	1454	5.87
15	A	1508	1445	6.69
16	A	1504	1441	5.42
17	A	1489	1427	2.38
18	A	1478	1416	0.60
19	A	1443	1383	6.00
20	A	1419	1360	1.74
21	A	1410	1351	5.18
22	A	1405	1346	14.59
23	A	1370	1313	0.11
24	A	1334	1278	16.07
25	A	1310	1256	3.00
26	A	1286	1232	8.42
27	A	1258	1205	29.10
28	A	1178	1129	28.09
29	A	1161	1112	3.47
30	A	1100	1055	6.75
31	A	1075	1031	27.16
32	A	1043	999	3.93
33	A	1028	985	0.83
34	A	988	947	50.91
35	A	940	901	9.91
36	A	866	830	5.04
37	A	782	750	1.74
38	A	769	737	0.31
39	A	497	476	2.74
40	A	475	456	9.00
41	A	397	380	3.20
42	A	307	294	3.55
43	A	294	282	84.79
44	A	235	225	33.66
45	A	214	205	5.83
46	A	186	178	0.87
47	A	109	104	1.48
48	A	93	89	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36361.1 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 34848.5 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 B3PW91/6-31G**

A	B	C
0.24851	0.06311	0.05486

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

Geometric Data calculated at B3PW91/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	0.027	0.216
C2	-1.278	-0.681	-0.247
C3	1.259	-0.722	-0.207
C4	-2.559	-0.018	0.250
C5	2.551	-0.034	0.226
O6	-0.047	1.341	-0.332
H7	-0.026	0.084	1.321
H8	-1.235	-1.725	0.089
H9	-1.270	-0.703	-1.345
H10	1.246	-0.832	-1.299
H11	1.222	-1.734	0.216
H12	-3.445	-0.535	-0.131
H13	-2.612	-0.031	1.345
H14	-2.601	1.024	-0.076
H15	3.429	-0.619	-0.064
H16	2.655	0.951	-0.243
H17	2.590	0.101	1.313
H18	0.636	1.862	0.102

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5249	1.5316	2.5503	2.5605	1.4246	1.1061	2.1413	2.1350	2.1466	2.1482	3.4992	2.8377	2.7930	3.5091	2.8568	2.8215	1.9488
C2	1.5249		2.5368	1.5255	3.9115	2.3685	2.1472	1.0973	1.0978	2.7378	2.7515	2.1757	2.1768	2.1652	4.7106	4.2577	4.2429	3.2019
C3	1.5316	2.5368		3.9082	1.5266	2.4442	2.1529	2.7035	2.7723	1.0975	1.0978	4.7082	4.2269	4.2383	2.1776	2.1793	2.1818	2.6755
C4	2.5503	1.5255	3.9082		5.1096	2.9147	2.7512	2.1657	2.1619	4.1873	4.1517	1.0945	1.0962	1.0928	6.0257	5.3257	5.2581	3.7101
C5	2.5605	3.9115	1.5266	5.1096		2.9915	2.8027	4.1481	4.1843	2.1601	2.1581	6.0276	5.2827	5.2683	1.0941	1.0957	1.0968	2.6972
O6	1.4246	2.3685	2.4442	2.9147	2.9915		2.0763	3.3144	2.5877	2.7072	3.3712	3.8869	3.3575	2.5868	3.9992	2.7312	3.3460	0.9628
H7	1.1061	2.1472	2.1529	2.7512	2.8027	2.0763		2.5000	3.0447	3.0530	2.4669	3.7656	2.5882	3.0763	3.7882	3.2228	2.6159	2.2546
H8	2.1413	1.0973	2.7035	2.1657	4.1481	3.3144	2.5000		1.7610	2.9787	2.4596	2.5202	2.5189	3.0740	4.7952	4.7325	4.4108	4.0452
H9	2.1350	1.0978	2.7723	2.1619	4.1843	2.5877	3.0447	1.7610		2.5188	3.1155	2.4972	3.0803	2.5229	4.8706	4.3987	4.7543	3.5076
H10	2.1466	2.7378	1.0975	4.1873	2.1601	2.7072	3.0530	2.9787	2.5188		1.7629	4.8433	4.7448	4.4431	2.5176	2.5063	3.0825	3.0976
H11	2.1482	2.7515	1.0978	4.1517	2.1581	3.3712	2.4669	2.4596	3.1155	1.7629		4.8312	4.3444	4.7231	2.4886	3.0780	2.5383	3.6452
H12	3.4992	2.1757	4.7082	1.0945	6.0276	3.8869	3.7656	2.5202	2.4972	4.8433	4.8312		1.7682	1.7733	6.8751	6.2796	6.2377	4.7391
H13	2.8377	2.1768	4.2269	1.0962	5.2827	3.3575	2.5882	2.5189	3.0803	4.7448	4.3444	1.7682		1.7693	6.2307	5.5879	5.2032	3.9594
H14	2.7930	2.1652	4.2383	1.0928	5.2683	2.5868	3.0763	3.0740	2.5229	4.4431	4.7231	1.7733	1.7693		6.2501	5.2594	5.4522	3.3492
H15	3.5091	4.7106	2.1776	6.0257	1.0941	3.9992	3.7882	4.7952	4.8706	2.5176	2.4886	6.8751	6.2307	6.2501		1.7595	1.7662	3.7391
H16	2.8568	4.2577	2.1793	5.3257	1.0957	2.7312	3.2228	4.7325	4.3987	2.5063	3.0780	6.2796	5.5879	5.2594	1.7595		1.7748	2.2414
H17	2.8215	4.2429	2.1818	5.2581	1.0968	3.3460	2.6159	4.4108	4.7543	3.0825	2.5383	6.2377	5.2032	5.4522	1.7662	1.7748		2.8953
H18	1.9488	3.2019	2.6755	3.7101	2.6972	0.9628	2.2546	4.0452	3.5076	3.0976	3.6452	4.7391	3.9594	3.3492	3.7391	2.2414	2.8953

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	113.452	C1	C2	H8	108.390
C1	C2	H9	107.875	C1	C3	C5	113.702
C1	C3	H10	108.337	C1	C3	H11	108.446
C1	O6	H18	107.857	C2	C1	C3	112.193
C2	C1	O6	106.789	C2	C1	H7	108.342
C2	C4	H12	111.215	C2	C4	H13	111.201
C2	C4	H14	110.477	C3	C1	O6	111.493
C3	C1	H7	108.341	C3	C5	H15	111.311
C3	C5	H16	111.350	C3	C5	H17	111.490
C4	C2	H8	110.256	C4	C2	H9	109.925
C5	C3	H10	109.724	C5	C3	H11	109.550
O6	C1	H7	109.621	H8	C2	H9	106.691
H10	C3	H11	106.846	H12	C4	H13	107.632
H12	C4	H14	108.329	H13	C4	H14	107.852
H15	C5	H16	106.932	H15	C5	H17	107.448
H16	C5	H17	108.095

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.133
2	C	-0.233
3	C	-0.231
4	C	-0.393
5	C	-0.412
6	O	-0.551
7	H	0.093
8	H	0.117
9	H	0.131
10	H	0.130
11	H	0.118
12	H	0.122
13	H	0.119
14	H	0.152
15	H	0.136
16	H	0.123
17	H	0.126
18	H	0.319

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

	x	y	z	Total
	1.084	-0.399	0.947	1.493
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.805	2.042	0.255
y	2.042	-38.460	1.600
z	0.255	1.600	-39.607

Traceless
	x	y	z
x	0.229	2.042	0.255
y	2.042	0.746	1.600
z	0.255	1.600	-0.974

Polar
3z²-r²	-1.949
x²-y²	-0.345
xy	2.042
xz	0.255
yz	1.600

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

	x	y	z
x	10.087	0.149	0.076
y	0.149	8.232	0.066
z	0.076	0.066	7.802

<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: B3PW91/6-31G**

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: B3PW91/6-31G**

States and conformations

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