CCCBDB calculation results Page

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

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-271.667461
Energy at 298.15K	-271.680631
HF Energy	-271.105515
Nuclear repulsion energy	239.565953

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3650	3524	5.94
2	A'	3116	3008	52.18
3	A'	3043	2938	44.73
4	A'	3021	2916	42.83
5	A'	3012	2907	65.03
6	A'	3008	2904	59.44
7	A'	3004	2900	0.33
8	A'	1554	1500	4.14
9	A'	1546	1492	7.45
10	A'	1539	1486	1.74
11	A'	1531	1478	0.18
12	A'	1528	1475	0.31
13	A'	1467	1416	10.81
14	A'	1457	1406	4.66
15	A'	1430	1381	0.96
16	A'	1407	1358	1.18
17	A'	1321	1275	9.66
18	A'	1240	1196	35.59
19	A'	1133	1094	8.32
20	A'	1085	1047	0.22
21	A'	1056	1019	20.95
22	A'	999	964	22.08
23	A'	969	935	46.38
24	A'	896	865	10.71
25	A'	481	465	15.87
26	A'	359	347	0.19
27	A'	305	294	7.36
28	A'	132	128	2.67
29	A"	3116	3008	153.47
30	A"	3111	3003	8.52
31	A"	3077	2970	18.87
32	A"	3064	2958	42.20
33	A"	3052	2946	3.99
34	A"	1542	1488	8.91
35	A"	1349	1302	1.73
36	A"	1336	1290	0.87
37	A"	1321	1276	0.28
38	A"	1270	1226	0.06
39	A"	1193	1151	1.36
40	A"	1016	981	0.77
41	A"	898	867	0.06
42	A"	812	783	0.03
43	A"	758	732	5.20
44	A"	249	241	171.80
45	A"	229	221	1.41
46	A"	136	132	4.52
47	A"	92	89	6.49
48	A"	68	66	5.24

Unscaled Zero Point Vibrational Energy (zpe) 36488.0 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 35221.9 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/SDD

A	B	C
0.50470	0.03664	0.03531

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

Geometric Data calculated at MP2/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.336	-2.862	0.000
H2	2.224	-3.288	0.000
C3	1.460	-1.374	0.000
H4	2.009	-1.038	0.902
H5	2.009	-1.038	-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	1.327	0.000
H13	-1.987	0.947	0.892
H14	-1.987	0.947	-0.892
C15	-1.469	2.888	0.000
H16	-0.953	3.282	0.895
H17	-0.953	3.282	-0.895
H18	-2.504	3.275	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		0.9850	1.4930	2.1431	2.1431	2.4345	2.6399	2.6399	3.8496	4.1635	4.1635	5.0303	5.1325	5.1325	6.3969	6.6173	6.6173	7.2391
H2	0.9850		2.0607	2.4334	2.4334	3.3131	3.5540	3.5540	4.6086	4.8078	4.8078	5.8984	6.0383	6.0383	7.1952	7.3525	7.3525	8.0885
C3	1.4930	2.0607		1.1083	1.1083	1.5435	2.1668	2.1668	2.5763	2.8097	2.8097	3.9699	4.2502	4.2502	5.1709	5.3202	5.3202	6.1095
H4	2.1431	2.4334	1.1083		1.8046	2.1936	3.0944	2.5196	2.8361	2.6154	3.1726	4.2859	4.4621	4.8092	5.3217	5.2383	5.5381	6.3076
H5	2.1431	2.4334	1.1083	1.8046		2.1936	2.5196	3.0944	2.8361	3.1726	2.6154	4.2859	4.8092	4.4621	5.3217	5.5381	5.2383	6.3076
C6	2.4345	3.3131	1.5435	2.1936	2.1936		1.1067	1.1067	1.5607	2.1962	2.1962	2.5965	2.8155	2.8155	3.9887	4.3029	4.3029	4.8048
H7	2.6399	3.5540	2.1668	3.0944	2.5196	1.1067		1.7883	2.1981	3.1109	2.5459	2.8373	3.1575	2.6041	4.2885	4.8420	4.4992	4.9771
H8	2.6399	3.5540	2.1668	2.5196	3.0944	1.1067	1.7883		2.1981	2.5459	3.1109	2.8373	2.6041	3.1575	4.2885	4.4992	4.8420	4.9771
C9	3.8496	4.6086	2.5763	2.8361	2.8361	1.5607	2.1981	2.1981		1.1107	1.1107	1.5604	2.1870	2.1870	2.5946	2.8510	2.8510	3.5570
H10	4.1635	4.8078	2.8097	2.6154	3.1726	2.1962	3.1109	2.5459	1.1107		1.7872	2.1907	2.5343	3.1000	2.8176	2.6229	3.1748	3.8323
H11	4.1635	4.8078	2.8097	3.1726	2.6154	2.1962	2.5459	3.1109	1.1107	1.7872		2.1907	3.1000	2.5343	2.8176	3.1748	2.6229	3.8323
C12	5.0303	5.8984	3.9699	4.2859	4.2859	2.5965	2.8373	2.8373	1.5604	2.1907	2.1907		1.1087	1.1087	1.5604	2.2067	2.2067	2.2150
H13	5.1325	6.0383	4.2502	4.4621	4.8092	2.8155	3.1575	2.6041	2.1870	2.5343	3.1000	1.1087		1.7832	2.1977	2.5541	3.1171	2.5461
H14	5.1325	6.0383	4.2502	4.8092	4.4621	2.8155	2.6041	3.1575	2.1870	3.1000	2.5343	1.1087	1.7832		2.1977	3.1171	2.5541	2.5461
C15	6.3969	7.1952	5.1709	5.3217	5.3217	3.9887	4.2885	4.2885	2.5946	2.8176	2.8176	1.5604	2.1977	2.1977		1.1060	1.1060	1.1053
H16	6.6173	7.3525	5.3202	5.2383	5.5381	4.3029	4.8420	4.4992	2.8510	2.6229	3.1748	2.2067	2.5541	3.1171	1.1060		1.7904	1.7908
H17	6.6173	7.3525	5.3202	5.5381	5.2383	4.3029	4.4992	4.8420	2.8510	3.1748	2.6229	2.2067	3.1171	2.5541	1.1060	1.7904		1.7908
H18	7.2391	8.0885	6.1095	6.3076	6.3076	4.8048	4.9771	4.9771	3.5570	3.8323	3.8323	2.2150	2.5461	2.5461	1.1053	1.7908	1.7908

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	110.069	O1	C3	H5	110.069
O1	C3	C6	106.582	H2	O1	C3	110.856
C3	C6	H7	108.568	C3	C6	H8	108.568
C3	C6	C9	112.181	H4	C3	H5	108.998
H4	C3	C6	110.552	H5	C3	C6	110.552
C6	C9	H10	109.444	C6	C9	H11	109.444
C6	C9	C12	112.591	H7	C6	H8	107.784
H7	C6	C9	109.814	H8	C6	C9	109.814
C9	C12	H13	108.870	C9	C12	H14	108.870
C9	C12	C15	112.485	H10	C9	H11	107.138
H10	C9	C12	109.037	H11	C9	C12	109.037
C12	C15	H16	110.549	C12	C15	H17	110.549
C12	C15	H18	111.243	H13	C12	H14	107.070
H13	C12	C15	109.696	H14	C12	C15	109.696
H16	C15	H17	108.076	H16	C15	H18	108.159
H17	C15	H18	108.159

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/SDD

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/SDD

States and conformations

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