CCCBDB calculation results Page

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

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-271.115382
Energy at 298.15K	-271.129104
Nuclear repulsion energy	253.703017

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4052	3646	19.17
2	A	3301	2970	63.63
3	A	3284	2955	184.77
4	A	3272	2945	68.08
5	A	3271	2944	48.28
6	A	3267	2940	11.07
7	A	3233	2910	10.84
8	A	3217	2895	49.48
9	A	3207	2886	60.53
10	A	3196	2876	16.77
11	A	3192	2873	45.92
12	A	3186	2867	67.95
13	A	1661	1494	11.07
14	A	1651	1486	3.39
15	A	1647	1482	8.49
16	A	1646	1482	3.66
17	A	1645	1480	6.24
18	A	1637	1474	2.65
19	A	1569	1412	14.61
20	A	1566	1409	3.96
21	A	1560	1404	16.57
22	A	1532	1379	10.84
23	A	1507	1356	11.93
24	A	1452	1306	4.01
25	A	1442	1298	0.79
26	A	1401	1261	6.58
27	A	1353	1217	22.20
28	A	1303	1173	32.54
29	A	1247	1122	40.62
30	A	1195	1076	70.58
31	A	1174	1056	0.90
32	A	1115	1004	1.12
33	A	1108	997	2.48
34	A	1047	942	21.33
35	A	984	885	35.08
36	A	965	868	2.25
37	A	900	810	1.23
38	A	819	737	3.27
39	A	522	470	11.64
40	A	480	432	1.51
41	A	434	391	11.90
42	A	341	307	1.51
43	A	299	269	204.27
44	A	263	236	1.83
45	A	246	221	1.54
46	A	198	178	3.36
47	A	113	101	0.05
48	A	77	70	1.20

Unscaled Zero Point Vibrational Energy (zpe) 38886.9 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 34994.4 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/LANL2DZ

A	B	C
0.23101	0.05703	0.04913

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.550	1.299	0.207
H2	-0.902	2.104	-0.119
H3	-2.553	1.524	-0.146
H4	-1.569	1.286	1.291
O5	-1.985	-1.104	0.078
H6	-2.888	-0.957	-0.191
C7	-1.074	-0.054	-0.332
H8	-1.052	-0.019	-1.419
C9	0.299	-0.486	0.183
H10	0.272	-0.500	1.268
C11	2.828	-0.158	0.145
H12	3.639	0.473	-0.203
H13	2.887	-0.209	1.228
H14	2.993	-1.158	-0.243
C15	1.464	0.390	-0.307
H16	1.445	0.448	-1.393
H17	1.353	1.405	0.061
H18	0.457	-1.510	-0.137

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0832	1.0865	1.0839	2.4453	2.6529	1.5321	2.1513	2.5706	2.7721	4.6150	5.2710	4.7961	5.1850	3.1904	3.5005	2.9087	3.4698
H2	1.0832		1.7495	1.7611	3.3910	3.6489	2.1746	2.4933	2.8712	3.1758	4.3709	4.8267	4.6392	5.0826	2.9283	3.1422	2.3680	3.8612
H3	1.0865	1.7495		1.7576	2.6973	2.5035	2.1700	2.5000	3.5044	3.7520	5.6453	6.2811	5.8718	6.1612	4.1772	4.3234	3.9129	4.2735
H4	1.0839	1.7611	1.7576		2.7115	2.9940	2.1616	3.0511	2.8031	2.5653	4.7679	5.4790	4.7001	5.3981	3.5435	4.1213	3.1724	3.7364
O5	2.4453	3.3910	2.6973	2.7115		0.9534	1.4496	2.0706	2.3683	2.6222	4.9059	5.8482	5.0850	4.9891	3.7786	4.0417	4.1757	2.4850
H6	2.6529	3.6489	2.5035	2.9940	0.9534		2.0313	2.3992	3.2430	3.5106	5.7815	6.6822	5.9932	5.8848	4.5573	4.7105	4.8607	3.3907
C7	1.5321	2.1746	2.1700	2.1616	1.4496	2.0313		1.0872	1.5289	2.1383	3.9327	4.7446	4.2597	4.2155	2.5769	2.7785	2.8586	2.1221
H8	2.1513	2.4933	2.5000	3.0511	2.0706	2.3992	1.0872		2.1468	3.0338	4.1862	4.8717	4.7494	4.3643	2.7815	2.5405	3.1625	2.4786
C9	2.5706	2.8712	3.5044	2.8031	2.3683	3.2430	1.5289	2.1468		1.0856	2.5509	3.4969	2.8047	2.8093	1.5381	2.1605	2.1687	1.0842
H10	2.7721	3.1758	3.7520	2.5653	2.6222	3.5106	2.1383	3.0338	1.0856		2.8126	3.8011	2.6308	3.1811	2.1663	3.0581	2.5009	1.7404
C11	4.6150	4.3709	5.6453	4.7679	4.9059	5.7815	3.9327	4.1862	2.5509	2.8126		1.0851	1.0856	1.0854	1.5378	2.1555	2.1511	2.7444
H12	5.2710	4.8267	6.2811	5.4790	5.8482	6.6822	4.7446	4.8717	3.4969	3.8011	1.0851		1.7548	1.7550	2.1792	2.4966	2.4834	3.7505
H13	4.7961	4.6392	5.8718	4.7001	5.0850	5.9932	4.2597	4.7494	2.8047	2.6308	1.0856	1.7548		1.7539	2.1765	3.0624	2.5140	3.0759
H14	5.1850	5.0826	6.1612	5.3981	4.9891	5.8848	4.2155	4.3643	2.8093	3.1811	1.0854	1.7550	1.7539		2.1767	2.5098	3.0584	2.5629
C15	3.1904	2.9283	4.1772	3.5435	3.7786	4.5573	2.5769	2.7815	1.5381	2.1663	1.5378	2.1792	2.1765	2.1767		1.0875	1.0855	2.1572
H16	3.5005	3.1422	4.3234	4.1213	4.0417	4.7105	2.7785	2.5405	2.1605	3.0581	2.1555	2.4966	3.0624	2.5098	1.0875		1.7428	2.5269
H17	2.9087	2.3680	3.9129	3.1724	4.1757	4.8607	2.8586	3.1625	2.1687	2.5009	2.1511	2.4834	2.5140	3.0584	1.0855	1.7428		3.0563
H18	3.4698	3.8612	4.2735	3.7364	2.4850	3.3907	2.1221	2.4786	1.0842	1.7404	2.7444	3.7505	3.0759	2.5629	2.1572	2.5269	3.0563

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	110.155	C1	C7	H8	109.255
C1	C7	C9	114.239	H2	C1	H3	107.475
H2	C1	H4	108.711	H2	C1	C7	111.343
H3	C1	H4	108.159	H3	C1	C7	110.781
H4	C1	C7	110.263	O5	C7	H8	108.572
O5	C7	C9	105.306	H6	O5	C7	113.809
C7	C9	H10	108.561	C7	C9	C15	114.326
C7	C9	H18	107.382	H8	C7	C9	109.131
C9	C15	C11	112.058	C9	C15	H16	109.544
C9	C15	H17	110.314	H10	C9	C15	110.120
H10	C9	H18	106.660	C11	C15	H16	109.174
C11	C15	H17	108.951	H12	C11	H13	107.877
H12	C11	H14	107.910	H12	C11	C15	111.200
H13	C11	H14	107.775	H13	C11	C15	110.952
H14	C11	C15	110.978	C15	C9	H18	109.483
H16	C15	H17	106.645

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.578
2	H	0.179
3	H	0.163
4	H	0.189
5	O	-0.656
6	H	0.384
7	C	0.134
8	H	0.139
9	C	-0.274
10	H	0.162
11	C	-0.558
12	H	0.175
13	H	0.168
14	H	0.169
15	C	-0.284
16	H	0.146
17	H	0.157
18	H	0.185

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

	x	y	z	Total
	-0.360	1.838	-1.065	2.155
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.930	-2.454	2.411
y	-2.454	-43.619	1.191
z	2.411	1.191	-39.974

Traceless
	x	y	z
x	5.867	-2.454	2.411
y	-2.454	-5.667	1.191
z	2.411	1.191	-0.200

Polar
3z²-r²	-0.400
x²-y²	7.689
xy	-2.454
xz	2.411
yz	1.191

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

	x	y	z
x	9.181	0.015	0.055
y	0.015	7.542	-0.108
z	0.055	-0.108	7.057

<r²> (average value of r²) Å²

<r²>	241.916
(<r²>)^1/2	15.554

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

using model chemistry: HF/LANL2DZ

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/LANL2DZ

States and conformations

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