CCCBDB calculation results Page

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

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-271.238541
Energy at 298.15K	-271.252385
Nuclear repulsion energy	255.572744

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4167	3769	22.56
2	A	3256	2944	56.90
3	A	3239	2929	176.09
4	A	3232	2923	74.05
5	A	3227	2918	35.83
6	A	3218	2911	10.72
7	A	3193	2888	4.29
8	A	3182	2878	50.23
9	A	3174	2870	14.68
10	A	3173	2869	68.23
11	A	3165	2862	31.45
12	A	3138	2838	49.71
13	A	1644	1487	5.90
14	A	1636	1479	0.99
15	A	1634	1478	1.92
16	A	1632	1476	9.93
17	A	1627	1471	2.01
18	A	1618	1463	0.24
19	A	1574	1424	14.27
20	A	1558	1409	29.04
21	A	1552	1403	0.42
22	A	1528	1382	9.14
23	A	1511	1367	7.02
24	A	1449	1311	5.72
25	A	1438	1301	21.39
26	A	1402	1268	13.00
27	A	1355	1226	33.05
28	A	1291	1167	31.29
29	A	1254	1134	41.17
30	A	1200	1086	38.31
31	A	1159	1048	1.48
32	A	1110	1004	3.78
33	A	1088	984	2.58
34	A	1050	950	17.98
35	A	979	886	15.15
36	A	945	855	0.61
37	A	894	808	0.24
38	A	799	723	1.73
39	A	529	478	11.82
40	A	483	437	2.97
41	A	443	400	8.99
42	A	343	310	0.52
43	A	330	298	148.14
44	A	278	251	2.36
45	A	260	235	1.27
46	A	199	180	2.17
47	A	119	107	0.02
48	A	83	75	0.61

Unscaled Zero Point Vibrational Energy (zpe) 38677.7 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 34980.1 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/6-311G*

A	B	C
0.23585	0.05778	0.04982

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

Geometric Data calculated at HF/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.544	1.282	0.202
H2	-0.909	2.091	-0.142
H3	-2.553	1.499	-0.140
H4	-1.553	1.286	1.287
O5	-1.965	-1.087	0.084
H6	-2.832	-0.906	-0.230
C7	-1.078	-0.071	-0.324
H8	-1.055	-0.034	-1.413
C9	0.297	-0.490	0.179
H10	0.271	-0.524	1.265
C11	2.813	-0.151	0.136
H12	3.619	0.492	-0.202
H13	2.884	-0.225	1.217
H14	2.988	-1.142	-0.272
C15	1.452	0.394	-0.293
H16	1.427	0.479	-1.378
H17	1.338	1.402	0.094
H18	0.461	-1.510	-0.154

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0840	1.0873	1.0851	2.4098	2.5757	1.5241	2.1403	2.5552	2.7728	4.5869	5.2391	4.7862	5.1610	3.1638	3.4589	2.8861	3.4562
H2	1.0840		1.7476	1.7623	3.3567	3.5618	2.1756	2.4804	2.8663	3.1954	4.3535	4.8027	4.6470	5.0645	2.9115	3.0949	2.3617	3.8529
H3	1.0873	1.7476		1.7554	2.6617	2.4226	2.1613	2.4933	3.4897	3.7473	5.6206	6.2545	5.8629	6.1393	4.1576	4.2907	3.8991	4.2592
H4	1.0851	1.7623	1.7554		2.6920	2.9560	2.1580	3.0463	2.7930	2.5694	4.7379	5.4408	4.6874	5.3795	3.5101	4.0778	3.1293	3.7348
O5	2.4098	3.3567	2.6617	2.6920		0.9397	1.4091	2.0444	2.3413	2.5907	4.8691	5.8104	5.0536	4.9658	3.7430	4.0117	4.1358	2.4740
H6	2.5757	3.5618	2.4226	2.9560	0.9397		1.9445	2.3064	3.1825	3.4653	5.7068	6.6010	5.9353	5.8246	4.4770	4.6229	4.7768	3.3487
C7	1.5241	2.1756	2.1613	2.1580	1.4091	1.9445		1.0907	1.5228	2.1332	3.9192	4.7329	4.2541	4.2053	2.5728	2.7730	2.8603	2.1146
H8	2.1403	2.4804	2.4933	3.0463	2.0444	2.3064	1.0907		2.1372	3.0284	4.1679	4.8568	4.7400	4.3440	2.7785	2.5340	3.1715	2.4620
C9	2.5552	2.8663	3.4897	2.7930	2.3413	3.1825	1.5228	2.1372		1.0876	2.5392	3.4854	2.8004	2.8053	1.5287	2.1535	2.1609	1.0860
H10	2.7728	3.1954	3.7473	2.5694	2.5907	3.4653	2.1332	3.0284	1.0876		2.8064	3.7946	2.6305	3.1820	2.1599	3.0542	2.4940	1.7388
C11	4.5869	4.3535	5.6206	4.7379	4.8691	5.7068	3.9192	4.1679	2.5392	2.8064		1.0853	1.0860	1.0858	1.5273	2.1472	2.1421	2.7321
H12	5.2391	4.8027	6.2545	5.4408	5.8104	6.6010	4.7329	4.8568	3.4854	3.7946	1.0853		1.7522	1.7525	2.1716	2.4879	2.4744	3.7398
H13	4.7862	4.6470	5.8629	4.6874	5.0536	5.9353	4.2541	4.7400	2.8004	2.6305	1.0860	1.7522		1.7518	2.1712	3.0584	2.5097	3.0666
H14	5.1610	5.0645	6.1393	5.3795	4.9658	5.8246	4.2053	4.3440	2.8053	3.1820	1.0858	1.7525	1.7518		2.1717	2.5075	3.0540	2.5563
C15	3.1638	2.9115	4.1576	3.5101	3.7430	4.4770	2.5728	2.7785	1.5287	2.1599	1.5273	2.1716	2.1712	2.1717		1.0884	1.0864	2.1508
H16	3.4589	3.0949	4.2907	4.0778	4.0117	4.6229	2.7730	2.5340	2.1535	3.0542	2.1472	2.4879	3.0584	2.5075	1.0884		1.7396	2.5275
H17	2.8861	2.3617	3.8991	3.1293	4.1358	4.7768	2.8603	3.1715	2.1609	2.4940	2.1421	2.4744	2.5097	3.0540	1.0864	1.7396		3.0517
H18	3.4562	3.8529	4.2592	3.7348	2.4740	3.3487	2.1146	2.4620	1.0860	1.7388	2.7321	3.7398	3.0666	2.5563	2.1508	2.5275	3.0517

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	110.416	C1	C7	H8	108.741
C1	C7	C9	113.986	H2	C1	H3	107.192
H2	C1	H4	108.670	H2	C1	C7	111.951
H3	C1	H4	107.813	H3	C1	C7	110.601
H4	C1	C7	110.463	O5	C7	H8	109.073
O5	C7	C9	105.916	H6	O5	C7	110.153
C7	C9	H10	108.459	C7	C9	C15	114.941
C7	C9	H18	107.111	H8	C7	C9	108.591
C9	C15	C11	112.383	C9	C15	H16	109.598
C9	C15	H17	110.305	H10	C9	C15	110.154
H10	C9	H18	106.258	C11	C15	H16	109.198
C11	C15	H17	108.921	H12	C11	H13	107.609
H12	C11	H14	107.651	H12	C11	C15	111.324
H13	C11	H14	107.528	H13	C11	C15	111.243
H14	C11	C15	111.294	C15	C9	H18	109.526
H16	C15	H17	106.241

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	ESP
1	C	-0.627	-0.336	-0.433
2	H	0.213	0.056	0.085
3	H	0.194	0.065	0.095
4	H	0.216	0.088	0.123
5	O	-0.679	-0.801	-0.780
6	H	0.412	0.461	0.464
7	C	0.098	0.526	0.466
8	H	0.175	-0.066	-0.028
9	C	-0.427	-0.075	-0.183
10	H	0.209	0.040	0.081
11	C	-0.609	-0.179	-0.326
12	H	0.208	0.042	0.077
13	H	0.205	0.030	0.072
14	H	0.206	0.040	0.079
15	C	-0.420	0.125	0.161
16	H	0.198	-0.032	-0.020
17	H	0.205	-0.017	-0.005
18	H	0.222	0.033	0.071

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

	x	y	z	Total
	-0.455	1.390	-0.943	1.740
CHELPG
AIM
ESP	-0.454	1.383	-0.924	1.724

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.364	-1.596	2.231
y	-1.596	-43.127	1.035
z	2.231	1.035	-40.083

Traceless
	x	y	z
x	5.241	-1.596	2.231
y	-1.596	-4.903	1.035
z	2.231	1.035	-0.338

Polar
3z²-r²	-0.676
x²-y²	6.763
xy	-1.596
xz	2.231
yz	1.035

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

	x	y	z
x	9.759	-0.128	0.067
y	-0.128	8.110	-0.086
z	0.067	-0.086	7.722

<r²> (average value of r²) Å²

<r²>	238.975
(<r²>)^1/2	15.459

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

using model chemistry: HF/6-311G*

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/6-311G*

States and conformations

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