CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-271.662308
Energy at 298.15K	-271.675475
HF Energy	-271.104337
Nuclear repulsion energy	239.516842

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 MP2/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3652	3518	5.83
2	A'	3117	3002	52.83
3	A'	3045	2932	45.32
4	A'	3022	2911	43.60
5	A'	3013	2902	68.01
6	A'	3010	2899	57.53
7	A'	3005	2894	0.52
8	A'	1555	1497	4.07
9	A'	1546	1489	7.60
10	A'	1539	1482	1.63
11	A'	1531	1475	0.19
12	A'	1528	1471	0.32
13	A'	1468	1414	10.74
14	A'	1457	1403	4.69
15	A'	1431	1378	0.96
16	A'	1407	1355	1.17
17	A'	1322	1273	9.63
18	A'	1240	1194	35.88
19	A'	1133	1091	8.28
20	A'	1085	1045	0.24
21	A'	1055	1017	21.07
22	A'	999	962	21.88
23	A'	969	934	46.41
24	A'	896	863	10.53
25	A'	482	464	15.90
26	A'	359	346	0.19
27	A'	305	294	7.35
28	A'	132	128	2.67
29	A"	3117	3002	160.77
30	A"	3112	2998	4.27
31	A"	3079	2965	19.01
32	A"	3066	2952	43.01
33	A"	3054	2941	3.95
34	A"	1541	1485	8.88
35	A"	1349	1300	1.71
36	A"	1336	1287	0.88
37	A"	1322	1273	0.27
38	A"	1270	1224	0.06
39	A"	1193	1149	1.39
40	A"	1016	979	0.76
41	A"	898	865	0.06
42	A"	812	782	0.02
43	A"	759	731	5.16
44	A"	249	240	172.24
45	A"	229	220	1.36
46	A"	136	131	4.53
47	A"	92	88	6.46
48	A"	68	66	5.27

Unscaled Zero Point Vibrational Energy (zpe) 36499.5 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 35152.6 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 MP2/LANL2DZ

A	B	C
0.50465	0.03661	0.03529

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.336	-2.863	0.000
H2	2.223	-3.289	0.000
C3	1.460	-1.375	0.000
H4	2.009	-1.039	0.902
H5	2.009	-1.039	-0.902
C6	0.022	-0.812	0.000
H7	-0.506	-1.195	-0.894
H8	-0.506	-1.195	0.894
C9	0.000	0.749	0.000
H10	0.541	1.126	0.894
H11	0.541	1.126	-0.894
C12	-1.449	1.328	0.000
H13	-1.988	0.948	0.892
H14	-1.988	0.948	-0.892
C15	-1.469	2.889	0.000
H16	-0.953	3.283	0.895
H17	-0.953	3.283	-0.895
H18	-2.504	3.276	0.000

Atom - Atom Distances (Å)

	O1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	H17	H18
O1		0.9849	1.4928	2.1431	2.1431	2.4350	2.6404	2.6404	3.8505	4.1642	4.1642	5.0318	5.1341	5.1341	6.3987	6.6192	6.6192	7.2409
H2	0.9849		2.0609	2.4337	2.4337	3.3137	3.5545	3.5545	4.6097	4.8089	4.8089	5.9000	6.0400	6.0400	7.1972	7.3547	7.3547	8.0905
C3	1.4928	2.0609		1.1084	1.1084	1.5439	2.1672	2.1672	2.5772	2.8105	2.8105	3.9713	4.2516	4.2516	5.1727	5.3220	5.3220	6.1113
H4	2.1431	2.4337	1.1084		1.8044	2.1940	3.0947	2.5201	2.8369	2.6162	3.1733	4.2872	4.4636	4.8105	5.3234	5.2401	5.5398	6.3093
H5	2.1431	2.4337	1.1084	1.8044		2.1940	2.5201	3.0947	2.8369	3.1733	2.6162	4.2872	4.8105	4.4636	5.3234	5.5398	5.2401	6.3093
C6	2.4350	3.3137	1.5439	2.1940	2.1940		1.1068	1.1068	1.5612	2.1967	2.1967	2.5975	2.8165	2.8165	3.9901	4.3044	4.3044	4.8062
H7	2.6404	3.5545	2.1672	3.0947	2.5201	1.1068		1.7882	2.1986	3.1113	2.5464	2.8383	3.1585	2.6053	4.2900	4.8434	4.5008	4.9786
H8	2.6404	3.5545	2.1672	2.5201	3.0947	1.1068	1.7882		2.1986	2.5464	3.1113	2.8383	2.6053	3.1585	4.2900	4.5008	4.8434	4.9786
C9	3.8505	4.6097	2.5772	2.8369	2.8369	1.5612	2.1986	2.1986		1.1107	1.1107	1.5609	2.1875	2.1875	2.5955	2.8520	2.8520	3.5579
H10	4.1642	4.8089	2.8105	2.6162	3.1733	2.1967	3.1113	2.5464	1.1107		1.7872	2.1911	2.5349	3.1004	2.8185	2.6240	3.1757	3.8332
H11	4.1642	4.8089	2.8105	3.1733	2.6162	2.1967	2.5464	3.1113	1.1107	1.7872		2.1911	3.1004	2.5349	2.8185	3.1757	2.6240	3.8332
C12	5.0318	5.9000	3.9713	4.2872	4.2872	2.5975	2.8383	2.8383	1.5609	2.1911	2.1911		1.1087	1.1087	1.5608	2.2072	2.2072	2.2154
H13	5.1341	6.0400	4.2516	4.4636	4.8105	2.8165	3.1585	2.6053	2.1875	2.5349	3.1004	1.1087		1.7832	2.1981	2.5547	3.1175	2.5464
H14	5.1341	6.0400	4.2516	4.8105	4.4636	2.8165	2.6053	3.1585	2.1875	3.1004	2.5349	1.1087	1.7832		2.1981	3.1175	2.5547	2.5464
C15	6.3987	7.1972	5.1727	5.3234	5.3234	3.9901	4.2900	4.2900	2.5955	2.8185	2.8185	1.5608	2.1981	2.1981		1.1061	1.1061	1.1054
H16	6.6192	7.3547	5.3220	5.2401	5.5398	4.3044	4.8434	4.5008	2.8520	2.6240	3.1757	2.2072	2.5547	3.1175	1.1061		1.7904	1.7909
H17	6.6192	7.3547	5.3220	5.5398	5.2401	4.3044	4.5008	4.8434	2.8520	3.1757	2.6240	2.2072	3.1175	2.5547	1.1061	1.7904		1.7909
H18	7.2409	8.0905	6.1113	6.3093	6.3093	4.8062	4.9786	4.9786	3.5579	3.8332	3.8332	2.2154	2.5464	2.5464	1.1054	1.7909	1.7909

picture of 1-Pentanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	110.071	O1	C3	H5	110.071
O1	C3	C6	106.598	H2	O1	C3	110.896
C3	C6	H7	108.565	C3	C6	H8	108.565
C3	C6	C9	112.191	H4	C3	H5	108.978
H4	C3	C6	110.553	H5	C3	C6	110.553
C6	C9	H10	109.442	C6	C9	H11	109.442
C6	C9	C12	112.606	H7	C6	H8	107.774
H7	C6	C9	109.815	H8	C6	C9	109.815
C9	C12	H13	108.873	C9	C12	H14	108.873
C9	C12	C15	112.496	H10	C9	H11	107.131
H10	C9	C12	109.034	H11	C9	C12	109.034
C12	C15	H16	110.554	C12	C15	H17	110.554
C12	C15	H18	111.242	H13	C12	H14	107.061
H13	C12	C15	109.691	H14	C12	C15	109.691
H16	C15	H17	108.069	H16	C15	H18	108.156
H17	C15	H18	108.156

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂O (1-Pentanol)

using model chemistry: MP2/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 (1-Pentanol)

using model chemistry: MP2/LANL2DZ

States and conformations

All results from a given calculation for C₅H₁₂O (1-Pentanol)