CCCBDB calculation results Page

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

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-271.283543
Energy at 298.15K	-271.297310
HF Energy	-271.283543
Nuclear repulsion energy	259.458928

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 HF/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4179	3797	44.00
2	A	3253	2956	45.00
3	A	3226	2931	62.54
4	A	3222	2928	125.65
5	A	3216	2922	46.01
6	A	3201	2909	9.70
7	A	3191	2899	5.33
8	A	3173	2883	41.31
9	A	3164	2874	14.45
10	A	3160	2871	33.57
11	A	3157	2868	45.24
12	A	3114	2829	41.49
13	A	1631	1482	6.40
14	A	1628	1479	5.76
15	A	1619	1471	7.17
16	A	1615	1467	5.77
17	A	1608	1461	1.08
18	A	1598	1452	0.24
19	A	1568	1424	3.85
20	A	1544	1403	2.14
21	A	1535	1395	8.03
22	A	1532	1392	9.47
23	A	1494	1358	0.14
24	A	1438	1307	16.93
25	A	1423	1293	3.24
26	A	1390	1263	8.03
27	A	1356	1232	48.74
28	A	1273	1157	28.66
29	A	1253	1139	4.97
30	A	1174	1066	17.91
31	A	1137	1033	29.96
32	A	1123	1020	9.08
33	A	1093	993	0.06
34	A	1056	959	34.08
35	A	983	893	7.10
36	A	924	839	3.59
37	A	838	762	1.72
38	A	831	755	0.11
39	A	534	485	4.98
40	A	512	465	9.22
41	A	421	382	2.57
42	A	329	299	2.62
43	A	304	276	101.65
44	A	255	231	38.82
45	A	233	212	1.64
46	A	203	185	0.21
47	A	110	100	1.84
48	A	100	90	0.04

Unscaled Zero Point Vibrational Energy (zpe) 38458.2 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 34943.1 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 HF/TZVP

A	B	C
0.24975	0.06316	0.05498

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

Geometric Data calculated at HF/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	0.038	0.207
C2	-1.273	-0.673	-0.254
C3	1.254	-0.708	-0.220
C4	-2.559	-0.031	0.260
C5	2.553	-0.050	0.239
O6	-0.046	1.344	-0.326
H7	-0.023	0.097	1.296
H8	-1.224	-1.706	0.078
H9	-1.279	-0.688	-1.340
H10	1.254	-0.800	-1.303
H11	1.205	-1.715	0.185
H12	-3.427	-0.579	-0.092
H13	-2.587	-0.029	1.346
H14	-2.644	0.992	-0.080
H15	3.408	-0.658	-0.031
H16	2.696	0.922	-0.222
H17	2.569	0.081	1.317
H18	0.627	1.874	0.063

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5220	1.5273	2.5515	2.5630	1.4113	1.0911	2.1295	2.1290	2.1387	2.1318	3.4860	2.8198	2.8172	3.4953	2.8779	2.8072	1.9487
C2	1.5220		2.5274	1.5255	3.9075	2.3625	2.1353	1.0863	1.0862	2.7393	2.7237	2.1614	2.1677	2.1635	4.6870	4.2781	4.2191	3.1937
C3	1.5273	2.5274		3.9016	1.5271	2.4315	2.1394	2.6876	2.7691	1.0861	1.0863	4.6838	4.2033	4.2545	2.1637	2.1770	2.1721	2.6723
C4	2.5515	1.5255	3.9016		5.1113	2.9241	2.7428	2.1493	2.1510	4.1914	4.1234	1.0850	1.0863	1.0821	6.0069	5.3624	5.2369	3.7176
C5	2.5630	3.9075	1.5271	5.1113		3.0020	2.7875	4.1270	4.1930	2.1506	2.1432	6.0117	5.2579	5.3093	1.0841	1.0851	1.0866	2.7273
O6	1.4113	2.3625	2.4315	2.9241	3.0020		2.0460	3.2949	2.5845	2.6907	3.3441	3.8970	3.3377	2.6332	4.0034	2.7761	3.3366	0.9405
H7	1.0911	2.1353	2.1394	2.7428	2.7875	2.0460		2.4860	3.0238	3.0310	2.4545	3.7379	2.5685	3.0930	3.7551	3.2214	2.5917	2.2585
H8	2.1295	1.0863	2.6876	2.1493	4.1270	3.2949	2.4860		1.7462	2.9778	2.4310	2.4799	2.5058	3.0533	4.7506	4.7292	4.3723	4.0306
H9	2.1290	1.0862	2.7691	2.1510	4.1930	2.5845	3.0238	1.7462		2.5358	3.0901	2.4862	3.0589	2.5043	4.8670	4.4321	4.7392	3.4880
H10	2.1387	2.7393	1.0861	4.1914	2.1506	2.6907	3.0310	2.9778	2.5358		1.7473	4.8397	4.7290	4.4606	2.5060	2.4923	3.0610	3.0670
H11	2.1318	2.7237	1.0863	4.1234	2.1432	3.3441	2.4545	2.4310	3.0901	1.7473		4.7765	4.3092	4.7127	2.4534	3.0569	2.5237	3.6372
H12	3.4860	2.1614	4.6838	1.0850	6.0117	3.8970	3.7379	2.4799	2.4862	4.8397	4.7765		1.7530	1.7560	6.8357	6.3056	6.1943	4.7411
H13	2.8198	2.1677	4.2033	1.0863	5.2579	3.3377	2.5685	2.5058	3.0589	4.7290	4.3092	1.7530		1.7550	6.1837	5.5928	5.1577	3.9501
H14	2.8172	2.1635	4.2545	1.0821	5.3093	2.6332	3.0930	3.0533	2.5043	4.4606	4.7127	1.7560	1.7550		6.2733	5.3422	5.4733	3.3908
H15	3.4953	4.6870	2.1637	6.0069	1.0841	4.0034	3.7551	4.7506	4.8670	2.5060	2.4534	6.8357	6.1837	6.2733		1.7440	1.7515	3.7624
H16	2.8779	4.2781	2.1770	5.3624	1.0851	2.7761	3.2214	4.7292	4.4321	2.4923	3.0569	6.3056	5.5928	5.3422	1.7440		1.7592	2.2951
H17	2.8072	4.2191	2.1721	5.2369	1.0866	3.3366	2.5917	4.3723	4.7392	3.0610	2.5237	6.1943	5.1577	5.4733	1.7515	1.7592		2.9257
H18	1.9487	3.1937	2.6723	3.7176	2.7273	0.9405	2.2585	4.0306	3.4880	3.0670	3.6372	4.7411	3.9501	3.3908	3.7624	2.2951	2.9257

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	113.700	C1	C2	H8	108.303
C1	C2	H9	108.265	C1	C3	C5	114.092
C1	C3	H10	108.668	C1	C3	H11	108.121
C1	O6	H18	110.299	C2	C1	C3	111.966
C2	C1	O6	107.238	C2	C1	H7	108.483
C2	C4	H12	110.649	C2	C4	H13	111.076
C2	C4	H14	110.990	C3	C1	O6	111.612
C3	C1	H7	108.440	C3	C5	H15	110.767
C3	C5	H16	111.779	C3	C5	H17	111.298
C4	C2	H8	109.609	C4	C2	H9	109.749
C5	C3	H10	109.615	C5	C3	H11	109.016
O6	C1	H7	109.022	H8	C2	H9	106.986
H10	C3	H11	107.090	H12	C4	H13	107.679
H12	C4	H14	108.254	H13	C4	H14	108.067
H15	C5	H16	107.022	H15	C5	H17	107.578
H16	C5	H17	108.197

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.117
2	C	-0.079
3	C	-0.100
4	C	-0.282
5	C	-0.312
6	O	-0.444
7	H	0.052
8	H	0.061
9	H	0.069
10	H	0.073
11	H	0.064
12	H	0.086
13	H	0.061
14	H	0.106
15	H	0.098
16	H	0.081
17	H	0.077
18	H	0.272

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

	x	y	z	Total
	1.199	-0.650	1.049	1.720
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.886	2.228	0.203
y	2.228	-39.651	1.653
z	0.203	1.653	-40.498

Traceless
	x	y	z
x	0.188	2.228	0.203
y	2.228	0.542	1.653
z	0.203	1.653	-0.730

Polar
3z²-r²	-1.459
x²-y²	-0.236
xy	2.228
xz	0.203
yz	1.653

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

	x	y	z
x	10.197	0.102	0.041
y	0.102	8.516	0.079
z	0.041	0.079	8.181

<r²> (average value of r²) Å²

<r²>	224.672
(<r²>)^1/2	14.989

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

using model chemistry: HF/TZVP

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: HF/TZVP

States and conformations

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