CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-271.299324
Energy at 298.15K	-271.313118
HF Energy	-271.299324
Nuclear repulsion energy	255.818609

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4176	3785	44.25
2	A	3237	2934	44.97
3	A	3219	2917	138.66
4	A	3213	2913	63.47
5	A	3209	2909	31.69
6	A	3197	2898	11.36
7	A	3173	2876	2.56
8	A	3161	2865	45.83
9	A	3155	2860	48.66
10	A	3154	2859	22.04
11	A	3145	2851	22.64
12	A	3113	2822	42.19
13	A	1630	1478	5.22
14	A	1620	1469	0.57
15	A	1616	1464	1.68
16	A	1614	1463	9.09
17	A	1612	1461	2.19
18	A	1604	1454	0.29
19	A	1557	1411	14.40
20	A	1544	1400	26.13
21	A	1538	1394	0.34
22	A	1517	1375	6.05
23	A	1500	1360	4.74
24	A	1436	1301	2.72
25	A	1427	1293	15.05
26	A	1389	1259	11.52
27	A	1347	1221	27.80
28	A	1284	1164	26.69
29	A	1247	1130	45.41
30	A	1190	1079	43.40
31	A	1152	1044	1.28
32	A	1104	1001	3.96
33	A	1082	981	2.52
34	A	1042	945	19.11
35	A	975	884	15.19
36	A	941	853	0.52
37	A	890	807	0.22
38	A	799	724	1.65
39	A	529	479	8.72
40	A	482	437	2.70
41	A	441	400	7.97
42	A	342	310	0.86
43	A	299	271	119.19
44	A	276	250	3.15
45	A	258	234	1.55
46	A	199	181	1.83
47	A	118	107	0.03
48	A	81	73	0.60

Unscaled Zero Point Vibrational Energy (zpe) 38416.5 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 34820.7 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/Def2TZVPP

A	B	C
0.23655	0.05784	0.04990

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.538	1.283	0.201
H2	-0.897	2.083	-0.148
H3	-2.544	1.499	-0.142
H4	-1.543	1.289	1.285
O5	-1.971	-1.084	0.083
H6	-2.836	-0.897	-0.229
C7	-1.077	-0.071	-0.320
H8	-1.051	-0.034	-1.408
C9	0.298	-0.490	0.180
H10	0.275	-0.517	1.266
C11	2.810	-0.151	0.137
H12	3.614	0.490	-0.206
H13	2.877	-0.217	1.217
H14	2.982	-1.143	-0.265
C15	1.451	0.389	-0.296
H16	1.425	0.465	-1.380
H17	1.335	1.397	0.086
H18	0.464	-1.509	-0.151

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0824	1.0856	1.0838	2.4088	2.5742	1.5218	2.1359	2.5518	2.7676	4.5784	5.2277	4.7719	5.1509	3.1586	3.4560	2.8774	3.4533
H2	1.0824		1.7476	1.7611	3.3511	3.5565	2.1675	2.4682	2.8552	3.1829	4.3372	4.7837	4.6254	5.0464	2.8986	3.0861	2.3466	3.8408
H3	1.0856	1.7476		1.7561	2.6555	2.4163	2.1561	2.4871	3.4842	3.7415	5.6100	6.2405	5.8469	6.1271	4.1495	4.2844	3.8876	4.2546
H4	1.0838	1.7611	1.7561		2.6937	2.9571	2.1544	3.0406	2.7879	2.5627	4.7267	5.4272	4.6701	5.3661	3.5033	4.0728	3.1202	3.7306
O5	2.4088	3.3511	2.6555	2.6937		0.9388	1.4094	2.0419	2.3469	2.6009	4.8711	5.8089	5.0537	4.9653	3.7440	4.0081	4.1333	2.4824
H6	2.5742	3.5565	2.4163	2.9571	0.9388		1.9458	2.3072	3.1870	3.4730	5.7073	6.5976	5.9329	5.8238	4.4765	4.6193	4.7716	3.3573
C7	1.5218	2.1675	2.1561	2.1544	1.4094	1.9458		1.0887	1.5224	2.1319	3.9151	4.7258	4.2455	4.1992	2.5698	2.7695	2.8532	2.1152
H8	2.1359	2.4682	2.4871	3.0406	2.0419	2.3072	1.0887		2.1330	3.0235	4.1601	4.8452	4.7281	4.3360	2.7702	2.5256	3.1582	2.4599
C9	2.5518	2.8552	3.4842	2.7879	2.3469	3.1870	1.5224	2.1330		1.0860	2.5353	3.4791	2.7933	2.7984	1.5259	2.1483	2.1557	1.0845
H10	2.7676	3.1829	3.7415	2.5627	2.6009	3.4730	2.1319	3.0235	1.0860		2.7990	3.7851	2.6196	3.1723	2.1545	3.0470	2.4864	1.7396
C11	4.5784	4.3372	5.6100	4.7267	4.8711	5.7073	3.9151	4.1601	2.5353	2.7990		1.0838	1.0846	1.0844	1.5252	2.1442	2.1390	2.7261
H12	5.2277	4.7837	6.2405	5.4272	5.8089	6.5976	4.7258	4.8452	3.4791	3.7851	1.0838		1.7519	1.7523	2.1670	2.4835	2.4697	3.7311
H13	4.7719	4.6254	5.8469	4.6701	5.0537	5.9329	4.2455	4.7281	2.7933	2.6196	1.0846	1.7519		1.7512	2.1659	3.0525	2.5028	3.0602
H14	5.1509	5.0464	6.1271	5.3661	4.9653	5.8238	4.1992	4.3360	2.7984	3.1723	1.0844	1.7523	1.7512		2.1664	2.5007	3.0481	2.5472
C15	3.1586	2.8986	4.1495	3.5033	3.7440	4.4765	2.5698	2.7702	1.5259	2.1545	1.5252	2.1670	2.1659	2.1664		1.0867	1.0845	2.1443
H16	3.4560	3.0861	4.2844	4.0728	4.0081	4.6193	2.7695	2.5256	2.1483	3.0470	2.1442	2.4835	3.0525	2.5007	1.0867		1.7392	2.5161
H17	2.8774	2.3466	3.8876	3.1202	4.1333	4.7716	2.8532	3.1582	2.1557	2.4864	2.1390	2.4697	2.5028	3.0481	1.0845	1.7392		3.0436
H18	3.4533	3.8408	4.2546	3.7306	2.4824	3.3573	2.1152	2.4599	1.0845	1.7396	2.7261	3.7311	3.0602	2.5472	2.1443	2.5161	3.0436

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	110.470	C1	C7	H8	108.670
C1	C7	C9	113.914	H2	C1	H3	107.432
H2	C1	H4	108.772	H2	C1	C7	111.558
H3	C1	H4	108.090	H3	C1	C7	110.450
H4	C1	C7	110.421	O5	C7	H8	108.972
O5	C7	C9	106.292	H6	O5	C7	110.307
C7	C9	H10	108.471	C7	C9	C15	114.918
C7	C9	H18	107.262	H8	C7	C9	108.404
C9	C15	C11	112.396	C9	C15	H16	109.481
C9	C15	H17	110.193	H10	C9	C15	110.008
H10	C9	H18	106.539	C11	C15	H16	109.207
C11	C15	H17	108.928	H12	C11	H13	107.789
H12	C11	H14	107.841	H12	C11	C15	111.194
H13	C11	H14	107.690	H13	C11	C15	111.054
H14	C11	C15	111.112	C15	C9	H18	109.287
H16	C15	H17	106.456

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.216
2	H	0.049
3	H	0.043
4	H	0.063
5	O	-0.421
6	H	0.190
7	C	0.273
8	H	0.008
9	C	-0.060
10	H	0.038
11	C	-0.188
12	H	0.059
13	H	0.050
14	H	0.050
15	C	-0.050
16	H	0.029
17	H	0.029
18	H	0.054

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

	x	y	z	Total
	-0.334	1.368	-0.829	1.634
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.606	-1.730	1.936
y	-1.730	-42.757	0.919
z	1.936	0.919	-39.905

Traceless
	x	y	z
x	4.724	-1.730	1.936
y	-1.730	-4.501	0.919
z	1.936	0.919	-0.223

Polar
3z²-r²	-0.446
x²-y²	6.151
xy	-1.730
xz	1.936
yz	0.919

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

	x	y	z
x	10.643	-0.140	0.046
y	-0.140	8.841	-0.072
z	0.046	-0.072	8.308

<r²> (average value of r²) Å²

<r²>	238.516
(<r²>)^1/2	15.444

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

using model chemistry: HF/Def2TZVPP

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/Def2TZVPP

States and conformations

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