CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-50.017302
Energy at 298.15K	-50.031035
Nuclear repulsion energy	146.316945

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4030	3677	14.33
2	A	3251	2966	62.25
3	A	3234	2951	179.67
4	A	3222	2941	42.10
5	A	3222	2940	83.26
6	A	3215	2934	6.58
7	A	3180	2902	10.23
8	A	3164	2888	42.82
9	A	3152	2876	61.46
10	A	3142	2867	16.86
11	A	3137	2863	36.43
12	A	3131	2857	66.29
13	A	1653	1508	7.51
14	A	1640	1497	2.40
15	A	1637	1493	7.65
16	A	1636	1493	2.50
17	A	1634	1491	5.19
18	A	1626	1484	1.37
19	A	1556	1420	18.19
20	A	1553	1417	2.14
21	A	1550	1414	13.78
22	A	1520	1387	13.42
23	A	1498	1367	10.15
24	A	1438	1312	3.47
25	A	1430	1305	2.39
26	A	1391	1270	5.91
27	A	1341	1224	19.96
28	A	1292	1179	32.69
29	A	1238	1130	41.42
30	A	1186	1082	67.02
31	A	1165	1063	0.18
32	A	1110	1013	1.99
33	A	1096	1000	2.40
34	A	1042	951	25.05
35	A	976	891	30.12
36	A	955	872	1.66
37	A	893	815	0.99
38	A	810	740	2.12
39	A	518	472	12.89
40	A	476	434	1.97
41	A	430	392	12.52
42	A	337	308	1.26
43	A	293	267	187.29
44	A	259	236	4.86
45	A	243	221	2.16
46	A	195	178	3.10
47	A	110	100	0.08
48	A	74	67	1.14

Unscaled Zero Point Vibrational Energy (zpe) 38439.5 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 35076.1 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/CEP-121G

A	B	C
0.23005	0.05660	0.04876

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

Geometric Data calculated at HF/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.565	1.290	0.204
H2	-0.927	2.101	-0.133
H3	-2.574	1.501	-0.145
H4	-1.577	1.282	1.289
O5	-1.989	-1.120	0.087
H6	-2.886	-0.980	-0.204
C7	-1.078	-0.065	-0.332
H8	-1.061	-0.038	-1.422
C9	0.303	-0.493	0.183
H10	0.276	-0.510	1.271
C11	2.840	-0.154	0.135
H12	3.647	0.487	-0.211
H13	2.905	-0.216	1.219
H14	3.009	-1.151	-0.266
C15	1.467	0.395	-0.305
H16	1.441	0.465	-1.392
H17	1.353	1.408	0.074
H18	0.466	-1.517	-0.141

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0857	1.0886	1.0859	2.4496	2.6576	1.5360	2.1585	2.5817	2.7869	4.6354	5.2899	4.8252	5.2050	3.2019	3.5021	2.9237	3.4811
H2	1.0857		1.7531	1.7654	3.3988	3.6519	2.1805	2.5012	2.8877	3.1993	4.3978	4.8511	4.6780	5.1067	2.9448	3.1418	2.3923	3.8764
H3	1.0886	1.7531		1.7610	2.6958	2.5016	2.1738	2.5075	3.5156	3.7648	5.6679	6.3038	5.9022	6.1817	4.1929	4.3303	3.9349	4.2835
H4	1.0859	1.7654	1.7610		2.7180	3.0102	2.1666	3.0596	2.8120	2.5782	4.7855	5.4935	4.7268	5.4190	3.5492	4.1196	3.1751	3.7489
O5	2.4496	3.3988	2.6958	2.7180		0.9530	1.4553	2.0753	2.3779	2.6274	4.9246	5.8684	5.1042	5.0102	3.7936	4.0579	4.1910	2.4971
H6	2.6576	3.6519	2.5016	3.0102	0.9530		2.0299	2.3873	3.2485	3.5201	5.7946	6.6956	6.0120	5.8972	4.5658	4.7142	4.8737	3.3948
C7	1.5360	2.1805	2.1738	2.1666	1.4553	2.0299		1.0901	1.5348	2.1451	3.9467	4.7592	4.2778	4.2292	2.5867	2.7845	2.8723	2.1279
H8	2.1585	2.5012	2.5075	3.0596	2.0753	2.3873	1.0901		2.1548	3.0431	4.2017	4.8899	4.7687	4.3748	2.7977	2.5528	3.1878	2.4814
C9	2.5817	2.8877	3.5156	2.8120	2.3779	3.2485	1.5348	2.1548		1.0879	2.5600	3.5073	2.8148	2.8208	1.5432	2.1671	2.1748	1.0864
H10	2.7869	3.1993	3.7648	2.5782	2.6274	3.5201	2.1451	3.0431	1.0879		2.8266	3.8153	2.6463	3.1998	2.1727	3.0662	2.5046	1.7443
C11	4.6354	4.3978	5.6679	4.7855	4.9246	5.7946	3.9467	4.2017	2.5600	2.8266		1.0873	1.0879	1.0877	1.5421	2.1613	2.1566	2.7512
H12	5.2899	4.8511	6.3038	5.4935	5.8684	6.6956	4.7592	4.8899	3.5073	3.8153	1.0873		1.7581	1.7583	2.1841	2.5024	2.4882	3.7603
H13	4.8252	4.6780	5.9022	4.7268	5.1042	6.0120	4.2778	4.7687	2.8148	2.6463	1.0879	1.7581		1.7572	2.1828	3.0705	2.5215	3.0809
H14	5.2050	5.1067	6.1817	5.4190	5.0102	5.8972	4.2292	4.3748	2.8208	3.1998	1.0877	1.7583	1.7572		2.1831	2.5172	3.0663	2.5720
C15	3.2019	2.9448	4.1929	3.5492	3.7936	4.5658	2.5867	2.7977	1.5432	2.1727	1.5421	2.1841	2.1828	2.1831		1.0901	1.0881	2.1638
H16	3.5021	3.1418	4.3303	4.1196	4.0579	4.7142	2.7845	2.5528	2.1671	3.0662	2.1613	2.5024	3.0705	2.5172	1.0901		1.7461	2.5383
H17	2.9237	2.3923	3.9349	3.1751	4.1910	4.8737	2.8723	3.1878	2.1748	2.5046	2.1566	2.4882	2.5215	3.0663	1.0881	1.7461		3.0641
H18	3.4811	3.8764	4.2835	3.7489	2.4971	3.3948	2.1279	2.4814	1.0864	1.7443	2.7512	3.7603	3.0809	2.5720	2.1638	2.5383	3.0641

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	109.923	C1	C7	H8	109.389
C1	C7	C9	114.430	H2	C1	H3	107.470
H2	C1	H4	108.765	H2	C1	C7	111.397
H3	C1	H4	108.157	H3	C1	C7	110.678
H4	C1	C7	110.266	O5	C7	H8	108.389
O5	C7	C9	105.326	H6	O5	C7	113.237
C7	C9	H10	108.547	C7	C9	C15	114.356
C7	C9	H18	107.303	H8	C7	C9	109.178
C9	C15	C11	112.143	C9	C15	H16	109.561
C9	C15	H17	110.283	H10	C9	C15	110.123
H10	C9	H18	106.687	C11	C15	H16	109.183
C11	C15	H17	108.936	H12	C11	H13	107.851
H12	C11	H14	107.884	H12	C11	C15	111.154
H13	C11	H14	107.738	H13	C11	C15	111.015
H14	C11	C15	111.046	C15	C9	H18	109.513
H16	C15	H17	106.572

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.518
2	H	0.153
3	H	0.134
4	H	0.158
5	O	-0.631
6	H	0.366
7	C	0.210
8	H	0.100
9	C	-0.229
10	H	0.129
11	C	-0.464
12	H	0.145
13	H	0.139
14	H	0.141
15	C	-0.224
16	H	0.117
17	H	0.125
18	H	0.149

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

	x	y	z	Total
	-0.302	1.830	-1.095	2.154
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.088	-2.411	2.535
y	-2.411	-43.708	1.306
z	2.535	1.306	-40.179

Traceless
	x	y	z
x	5.856	-2.411	2.535
y	-2.411	-5.575	1.306
z	2.535	1.306	-0.281

Polar
3z²-r²	-0.562
x²-y²	7.620
xy	-2.411
xz	2.535
yz	1.306

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

	x	y	z
x	9.851	-0.021	0.050
y	-0.021	8.216	-0.097
z	0.050	-0.097	7.857

<r²> (average value of r²) Å²

<r²>	200.517
(<r²>)^1/2	14.160

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

using model chemistry: HF/CEP-121G

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/CEP-121G

States and conformations

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