CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-270.256436
Energy at 298.15K	-270.269888
HF Energy	-269.678143
Nuclear repulsion energy	241.809039

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3509	3338	0.50
2	A'	3153	3000	30.90
3	A'	3101	2950	24.96
4	A'	3081	2931	34.62
5	A'	3079	2929	9.59
6	A'	3061	2912	12.76
7	A'	3031	2883	37.19
8	A'	1632	1552	2.71
9	A'	1607	1529	5.70
10	A'	1599	1521	2.89
11	A'	1589	1512	0.24
12	A'	1585	1508	0.02
13	A'	1501	1428	7.66
14	A'	1492	1420	3.43
15	A'	1435	1365	0.50
16	A'	1410	1341	3.65
17	A'	1350	1284	15.33
18	A'	1273	1211	37.55
19	A'	1156	1100	4.59
20	A'	1062	1011	0.03
21	A'	1033	983	25.66
22	A'	1024	974	5.89
23	A'	990	941	37.68
24	A'	903	859	2.57
25	A'	495	471	13.64
26	A'	371	353	0.33
27	A'	311	295	6.98
28	A'	136	129	2.32
29	A"	3158	3004	86.92
30	A"	3152	2999	3.80
31	A"	3122	2970	7.96
32	A"	3097	2946	3.82
33	A"	3063	2914	53.54
34	A"	1603	1525	6.77
35	A"	1401	1333	1.09
36	A"	1384	1317	1.39
37	A"	1365	1298	0.28
38	A"	1295	1232	0.07
39	A"	1224	1164	0.79
40	A"	1051	1000	1.43
41	A"	915	871	0.01
42	A"	817	777	0.52
43	A"	761	724	4.09
44	A"	296	282	138.33
45	A"	256	244	1.16
46	A"	160	152	1.88
47	A"	109	104	5.74
48	A"	78	74	1.06

Unscaled Zero Point Vibrational Energy (zpe) 37137.2 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 35328.7 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 MP2/3-21G*

A	B	C
0.50990	0.03742	0.03604

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

Geometric Data calculated at MP2/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.312	-2.832	0.000
H2	2.225	-3.221	0.000
C3	1.453	-1.366	0.000
H4	1.990	-1.005	0.890
H5	1.990	-1.005	-0.890
C6	0.024	-0.807	0.000
H7	-0.494	-1.193	-0.885
H8	-0.494	-1.193	0.885
C9	0.000	0.740	0.000
H10	0.533	1.114	0.886
H11	0.533	1.114	-0.886
C12	-1.440	1.311	0.000
H13	-1.972	0.937	0.884
H14	-1.972	0.937	-0.884
C15	-1.451	2.861	0.000
H16	-0.936	3.244	0.888
H17	-0.936	3.244	-0.888
H18	-2.476	3.248	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		0.9925	1.4730	2.1424	2.1424	2.4002	2.5949	2.5949	3.8052	4.1186	4.1186	4.9737	5.0765	5.0765	6.3278	6.5387	6.5387	7.1630
H2	0.9925		2.0094	2.3996	2.3996	3.2670	3.5060	3.5060	4.5430	4.7370	4.7370	5.8284	5.9737	5.9737	7.1062	7.2505	7.2505	7.9962
C3	1.4730	2.0094		1.1004	1.1004	1.5344	2.1458	2.1458	2.5582	2.7893	2.7893	3.9411	4.2205	4.2205	5.1278	5.2670	5.2670	6.0594
H4	2.1424	2.3996	1.1004		1.7802	2.1671	3.0589	2.4909	2.7920	2.5714	3.1249	4.2329	4.4118	4.7553	5.2509	5.1583	5.4563	6.2302
H5	2.1424	2.3996	1.1004	1.7802		2.1671	2.4909	3.0589	2.7920	3.1249	2.5714	4.2329	4.7553	4.4118	5.2509	5.4563	5.1583	6.2302
C6	2.4002	3.2670	1.5344	2.1671	2.1671		1.0959	1.0959	1.5470	2.1756	2.1756	2.5744	2.7939	2.7939	3.9529	4.2563	4.2563	4.7631
H7	2.5949	3.5060	2.1458	3.0589	2.4909	1.0959		1.7707	2.1824	3.0841	2.5250	2.8189	3.1386	2.5921	4.2578	4.7980	4.4581	4.9423
H8	2.5949	3.5060	2.1458	2.4909	3.0589	1.0959	1.7707		2.1824	2.5250	3.0841	2.8189	2.5921	3.1386	4.2578	4.4581	4.7980	4.9423
C9	3.8052	4.5430	2.5582	2.7920	2.7920	1.5470	2.1824	2.1824		1.0992	1.0992	1.5491	2.1700	2.1700	2.5696	2.8166	2.8166	3.5239
H10	4.1186	4.7370	2.7893	2.5714	3.1249	2.1756	3.0841	2.5250	1.0992		1.7712	2.1714	2.5108	3.0720	2.7875	2.5869	3.1367	3.7932
H11	4.1186	4.7370	2.7893	3.1249	2.5714	2.1756	2.5250	3.0841	1.0992	1.7712		2.1714	3.0720	2.5108	2.7875	3.1367	2.5869	3.7932
C12	4.9737	5.8284	3.9411	4.2329	4.2329	2.5744	2.8189	2.8189	1.5491	2.1714	2.1714		1.0976	1.0976	1.5499	2.1859	2.1859	2.1963
H13	5.0765	5.9737	4.2205	4.4118	4.7553	2.7939	3.1386	2.5921	2.1700	2.5108	3.0720	1.0976		1.7687	2.1804	2.5284	3.0879	2.5248
H14	5.0765	5.9737	4.2205	4.7553	4.4118	2.7939	2.5921	3.1386	2.1700	3.0720	2.5108	1.0976	1.7687		2.1804	3.0879	2.5284	2.5248
C15	6.3278	7.1062	5.1278	5.2509	5.2509	3.9529	4.2578	4.2578	2.5696	2.7875	2.7875	1.5499	2.1804	2.1804		1.0958	1.0958	1.0955
H16	6.5387	7.2505	5.2670	5.1583	5.4563	4.2563	4.7980	4.4581	2.8166	2.5869	3.1367	2.1859	2.5284	3.0879	1.0958		1.7766	1.7776
H17	6.5387	7.2505	5.2670	5.4563	5.1583	4.2563	4.4581	4.7980	2.8166	3.1367	2.5869	2.1859	3.0879	2.5284	1.0958	1.7766		1.7776
H18	7.1630	7.9962	6.0594	6.2302	6.2302	4.7631	4.9423	4.9423	3.5239	3.7932	3.7932	2.1963	2.5248	2.5248	1.0955	1.7776	1.7776

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	111.908	O1	C3	H5	111.908
O1	C3	C6	105.877	H2	O1	C3	107.578
C3	C6	H7	108.177	C3	C6	H8	108.177
C3	C6	C9	112.241	H4	C3	H5	107.981
H4	C3	C6	109.569	H5	C3	C6	109.569
C6	C9	H10	109.445	C6	C9	H11	109.445
C6	C9	C12	112.511	H7	C6	H8	107.780
H7	C6	C9	110.165	H8	C6	C9	110.165
C9	C12	H13	108.956	C9	C12	H14	108.956
C9	C12	C15	112.032	H10	C9	H11	107.357
H10	C9	C12	108.974	H11	C9	C12	108.974
C12	C15	H16	110.245	C12	C15	H17	110.245
C12	C15	H18	111.081	H13	C12	H14	107.365
H13	C12	C15	109.707	H14	C12	C15	109.707
H16	C15	H17	108.327	H16	C15	H18	108.432
H17	C15	H18	108.432

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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