CCCBDB calculation results Page

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

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-271.073317
Energy at 298.15K	-271.087135
Nuclear repulsion energy	254.523545

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4019	3629	18.31
2	A	3280	2962	38.49
3	A	3260	2943	128.09
4	A	3254	2938	50.32
5	A	3252	2936	33.91
6	A	3242	2927	4.98
7	A	3206	2895	9.60
8	A	3198	2887	38.20
9	A	3188	2878	30.58
10	A	3184	2874	32.42
11	A	3172	2864	42.62
12	A	3162	2855	32.99
13	A	1670	1508	8.35
14	A	1659	1498	2.45
15	A	1657	1496	8.71
16	A	1655	1494	4.15
17	A	1654	1494	2.30
18	A	1645	1486	1.05
19	A	1581	1427	6.66
20	A	1577	1424	6.13
21	A	1561	1409	17.75
22	A	1540	1390	12.50
23	A	1519	1371	7.47
24	A	1463	1321	4.19
25	A	1456	1315	1.77
26	A	1412	1275	6.24
27	A	1362	1230	22.51
28	A	1307	1180	31.15
29	A	1252	1131	35.24
30	A	1203	1086	60.12
31	A	1169	1055	0.70
32	A	1118	1010	3.77
33	A	1110	1002	0.69
34	A	1047	946	25.41
35	A	988	892	29.84
36	A	974	879	6.08
37	A	905	818	1.11
38	A	826	746	2.62
39	A	529	478	13.02
40	A	487	440	1.31
41	A	440	397	11.29
42	A	346	313	0.58
43	A	311	281	194.66
44	A	270	244	1.67
45	A	251	226	0.62
46	A	201	181	3.11
47	A	115	104	0.06
48	A	80	72	0.97

Unscaled Zero Point Vibrational Energy (zpe) 38877.7 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 35102.6 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/6-31G

A	B	C
0.23292	0.05742	0.04949

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

Geometric Data calculated at HF/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.546	1.292	0.206
H2	-0.902	2.100	-0.114
H3	-2.549	1.515	-0.147
H4	-1.568	1.272	1.290
O5	-1.976	-1.097	0.082
H6	-2.871	-0.960	-0.207
C7	-1.072	-0.053	-0.333
H8	-1.051	-0.020	-1.420
C9	0.297	-0.485	0.179
H10	0.266	-0.505	1.264
C11	2.819	-0.158	0.144
H12	3.629	0.475	-0.200
H13	2.879	-0.215	1.226
H14	2.986	-1.155	-0.249
C15	1.460	0.390	-0.302
H16	1.440	0.457	-1.388
H17	1.347	1.403	0.071
H18	0.453	-1.508	-0.146

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0828	1.0859	1.0835	2.4306	2.6448	1.5245	2.1471	2.5603	2.7628	4.6000	5.2555	4.7845	5.1703	3.1797	3.4866	2.8988	3.4586
H2	1.0828		1.7482	1.7608	3.3790	3.6402	2.1708	2.4943	2.8646	3.1704	4.3597	4.8142	4.6312	5.0719	2.9220	3.1313	2.3616	3.8545
H3	1.0859	1.7482		1.7564	2.6843	2.4963	2.1620	2.4935	3.4933	3.7411	5.6296	6.2650	5.8595	6.1454	4.1663	4.3090	3.9034	4.2603
H4	1.0835	1.7608	1.7564		2.6905	2.9866	2.1526	3.0457	2.7924	2.5539	4.7536	5.4645	4.6888	5.3842	3.5325	4.1083	3.1619	3.7246
O5	2.4306	3.3790	2.6843	2.6905		0.9512	1.4425	2.0667	2.3556	2.6028	4.8862	5.8284	5.0648	4.9727	3.7633	4.0301	4.1585	2.4739
H6	2.6448	3.6402	2.4963	2.9866	0.9512		2.0192	2.3802	3.2266	3.4951	5.7572	6.6572	5.9725	5.8603	4.5375	4.6889	4.8430	3.3700
C7	1.5245	2.1708	2.1620	2.1526	1.4425	2.0192		1.0875	1.5236	2.1319	3.9210	4.7324	4.2499	4.2050	2.5700	2.7712	2.8518	2.1162
H8	2.1471	2.4943	2.4935	3.0457	2.0667	2.3802	1.0875		2.1423	3.0290	4.1766	4.8625	4.7418	4.3538	2.7790	2.5366	3.1623	2.4703
C9	2.5603	2.8646	3.4933	2.7924	2.3556	3.2266	1.5236	2.1423		1.0859	2.5435	3.4887	2.7992	2.8038	1.5327	2.1558	2.1632	1.0846
H10	2.7628	3.1704	3.7411	2.5539	2.6028	3.4951	2.1319	3.0290	1.0859		2.8089	3.7965	2.6286	3.1790	2.1630	3.0552	2.4964	1.7402
C11	4.6000	4.3597	5.6296	4.7536	4.8862	5.7572	3.9210	4.1766	2.5435	2.8089		1.0843	1.0851	1.0849	1.5316	2.1509	2.1464	2.7394
H12	5.2555	4.8142	6.2650	5.4645	5.8284	6.6572	4.7324	4.8625	3.4887	3.7965	1.0843		1.7530	1.7534	2.1736	2.4912	2.4784	3.7451
H13	4.7845	4.6312	5.8595	4.6888	5.0648	5.9725	4.2499	4.7418	2.7992	2.6286	1.0851	1.7530		1.7525	2.1714	3.0585	2.5096	3.0719
H14	5.1703	5.0719	6.1454	5.3842	4.9727	5.8603	4.2050	4.3538	2.8038	3.1790	1.0849	1.7534	1.7525		2.1717	2.5066	3.0544	2.5590
C15	3.1797	2.9220	4.1663	3.5325	3.7633	4.5375	2.5700	2.7790	1.5327	2.1630	1.5316	2.1736	2.1714	2.1717		1.0877	1.0858	2.1540
H16	3.4866	3.1313	4.3090	4.1083	4.0301	4.6889	2.7712	2.5366	2.1558	3.0552	2.1509	2.4912	3.0585	2.5066	1.0877		1.7414	2.5253
H17	2.8988	2.3616	3.9034	3.1619	4.1585	4.8430	2.8518	3.1623	2.1632	2.4964	2.1464	2.4784	2.5096	3.0544	1.0858	1.7414		3.0530
H18	3.4586	3.8545	4.2603	3.7246	2.4739	3.3700	2.1162	2.4703	1.0846	1.7402	2.7394	3.7451	3.0719	2.5590	2.1540	2.5253	3.0530

picture of 2-Pentanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	O5	109.977	C1	C7	H8	109.431
C1	C7	C9	114.277	H2	C1	H3	107.437
H2	C1	H4	108.745	H2	C1	C7	111.609
H3	C1	H4	108.118	H3	C1	C7	110.713
H4	C1	C7	110.106	O5	C7	H8	108.730
O5	C7	C9	105.121	H6	O5	C7	113.435
C7	C9	H10	108.401	C7	C9	C15	114.471
C7	C9	H18	107.258	H8	C7	C9	109.119
C9	C15	C11	112.200	C9	C15	H16	109.535
C9	C15	H17	110.237	H10	C9	C15	110.212
H10	C9	H18	106.590	C11	C15	H16	109.230
C11	C15	H17	108.987	H12	C11	H13	107.815
H12	C11	H14	107.859	H12	C11	C15	111.231
H13	C11	H14	107.728	H13	C11	C15	111.009
H14	C11	C15	111.041	C15	C9	H18	109.579
H16	C15	H17	106.483

Electronic energy levels

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

Number	Element	Mulliken	CHELPG
1	C	-0.464	-0.328
2	H	0.158	0.055
3	H	0.144	0.066
4	H	0.171	0.096
5	O	-0.762	-0.897
6	H	0.396	0.491
7	C	0.155	0.592
8	H	0.146	-0.058
9	C	-0.274	-0.135
10	H	0.163	0.050
11	C	-0.449	-0.140
12	H	0.152	0.034
13	H	0.152	0.029
14	H	0.153	0.035
15	C	-0.320	0.095
16	H	0.149	-0.027
17	H	0.153	-0.012
18	H	0.177	0.055

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

	x	y	z	Total
	-0.350	1.717	-1.046	2.041
CHELPG	-0.357	1.701	-1.016	2.013
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.910	-2.254	2.445
y	-2.254	-43.435	1.178
z	2.445	1.178	-40.143

Traceless
	x	y	z
x	5.879	-2.254	2.445
y	-2.254	-5.408	1.178
z	2.445	1.178	-0.471

Polar
3z²-r²	-0.942
x²-y²	7.525
xy	-2.254
xz	2.445
yz	1.178

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

	x	y	z
x	9.275	0.024	0.048
y	0.024	7.602	-0.083
z	0.048	-0.083	7.249

<r²> (average value of r²) Å²

<r²>	240.431
(<r²>)^1/2	15.506

All results from a given calculation for C₅H₁₂O (2-Pentanol)

using model chemistry: HF/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 (2-Pentanol)

using model chemistry: HF/6-31G

States and conformations

All results from a given calculation for C₅H₁₂O (2-Pentanol)