CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-50.511628
Energy at 298.15K	-50.524772
HF Energy	-49.991946
Nuclear repulsion energy	138.097666

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3677	3553	5.49
2	A'	3125	3020	72.12
3	A'	3056	2953	51.74
4	A'	3034	2932	48.52
5	A'	3023	2921	116.25
6	A'	3020	2918	43.37
7	A'	3016	2914	5.62
8	A'	1548	1495	2.96
9	A'	1535	1483	8.08
10	A'	1529	1477	0.48
11	A'	1522	1470	0.11
12	A'	1519	1467	0.39
13	A'	1462	1413	13.27
14	A'	1451	1402	2.45
15	A'	1431	1383	1.19
16	A'	1396	1349	0.93
17	A'	1309	1265	8.07
18	A'	1235	1193	34.32
19	A'	1130	1092	7.69
20	A'	1088	1052	0.40
21	A'	1059	1023	21.54
22	A'	1002	968	29.95
23	A'	972	939	38.08
24	A'	897	866	10.04
25	A'	476	460	16.01
26	A'	357	345	0.14
27	A'	301	291	7.61
28	A'	129	125	2.60
29	A"	3135	3029	185.48
30	A"	3126	3020	47.10
31	A"	3096	2992	23.64
32	A"	3083	2979	49.19
33	A"	3074	2970	6.11
34	A"	1529	1477	7.95
35	A"	1349	1304	1.12
36	A"	1338	1293	1.18
37	A"	1315	1271	0.37
38	A"	1257	1215	0.08
39	A"	1181	1141	1.30
40	A"	1010	976	0.93
41	A"	887	857	0.03
42	A"	798	771	0.10
43	A"	742	717	5.53
44	A"	257	248	171.62
45	A"	224	216	0.97
46	A"	135	131	3.96
47	A"	94	91	6.47
48	A"	67	65	6.42

Unscaled Zero Point Vibrational Energy (zpe) 36494.7 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 35264.8 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/CEP-31G

A	B	C
0.49910	0.03620	0.03489

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

Geometric Data calculated at MP2/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.339	-2.881	0.000
H2	2.231	-3.305	0.000
C3	1.463	-1.388	0.000
H4	2.017	-1.053	0.907
H5	2.017	-1.053	-0.907
C6	0.018	-0.819	0.000
H7	-0.514	-1.202	-0.899
H8	-0.514	-1.202	0.899
C9	0.000	0.752	0.000
H10	0.546	1.129	0.898
H11	0.546	1.129	-0.898
C12	-1.455	1.340	0.000
H13	-1.998	0.960	0.896
H14	-1.998	0.960	-0.896
C15	-1.467	2.911	0.000
H16	-0.945	3.305	0.900
H17	-0.945	3.305	-0.900
H18	-2.506	3.306	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		0.9882	1.4990	2.1511	2.1511	2.4494	2.6574	2.6574	3.8718	4.1860	4.1860	5.0624	5.1661	5.1661	6.4355	6.6555	6.6555	7.2842
H2	0.9882		2.0657	2.4380	2.4380	3.3292	3.5735	3.5735	4.6301	4.8286	4.8286	5.9306	6.0728	6.0728	7.2327	7.3889	7.3889	8.1330
C3	1.4990	2.0657		1.1143	1.1143	1.5538	2.1805	2.1805	2.5919	2.8257	2.8257	3.9950	4.2771	4.2771	5.2018	5.3508	5.3508	6.1467
H4	2.1511	2.4380	1.1143		1.8145	2.2079	3.1132	2.5357	2.8541	2.6316	3.1913	4.3133	4.4908	4.8394	5.3539	5.2689	5.5702	6.3460
H5	2.1511	2.4380	1.1143	1.8145		2.2079	2.5357	3.1132	2.8541	3.1913	2.6316	4.3133	4.8394	4.4908	5.3539	5.5702	5.2689	6.3460
C6	2.4494	3.3292	1.5538	2.2079	2.2079		1.1126	1.1126	1.5706	2.2095	2.2095	2.6135	2.8334	2.8334	4.0138	4.3292	4.3292	4.8352
H7	2.6574	3.5735	2.1805	3.1132	2.5357	1.1126		1.7977	2.2114	3.1290	2.5615	2.8560	3.1776	2.6218	4.3162	4.8720	4.5277	5.0095
H8	2.6574	3.5735	2.1805	2.5357	3.1132	1.1126	1.7977		2.2114	2.5615	3.1290	2.8560	2.6218	3.1776	4.3162	4.5277	4.8720	5.0095
C9	3.8718	4.6301	2.5919	2.8541	2.8541	1.5706	2.2114	2.2114		1.1169	1.1169	1.5698	2.1996	2.1996	2.6099	2.8675	2.8675	3.5780
H10	4.1860	4.8286	2.8257	2.6316	3.1913	2.2095	3.1290	2.5615	1.1169		1.7961	2.2036	2.5495	3.1177	2.8335	2.6373	3.1919	3.8542
H11	4.1860	4.8286	2.8257	3.1913	2.6316	2.2095	2.5615	3.1290	1.1169	1.7961		2.2036	3.1177	2.5495	2.8335	3.1919	2.6373	3.8542
C12	5.0624	5.9306	3.9950	4.3133	4.3133	2.6135	2.8560	2.8560	1.5698	2.2036	2.2036		1.1147	1.1147	1.5705	2.2207	2.2207	2.2287
H13	5.1661	6.0728	4.2771	4.4908	4.8394	2.8334	3.1776	2.6218	2.1996	2.5495	3.1177	1.1147		1.7928	2.2118	2.5709	3.1363	2.5625
H14	5.1661	6.0728	4.2771	4.8394	4.4908	2.8334	2.6218	3.1776	2.1996	3.1177	2.5495	1.1147	1.7928		2.2118	3.1363	2.5709	2.5625
C15	6.4355	7.2327	5.2018	5.3539	5.3539	4.0138	4.3162	4.3162	2.6099	2.8335	2.8335	1.5705	2.2118	2.2118		1.1125	1.1125	1.1117
H16	6.6555	7.3889	5.3508	5.2689	5.5702	4.3292	4.8720	4.5277	2.8675	2.6373	3.1919	2.2207	2.5709	3.1363	1.1125		1.8000	1.8016
H17	6.6555	7.3889	5.3508	5.5702	5.2689	4.3292	4.5277	4.8720	2.8675	3.1919	2.6373	2.2207	3.1363	2.5709	1.1125	1.8000		1.8016
H18	7.2842	8.1330	6.1467	6.3460	6.3460	4.8352	5.0095	5.0095	3.5780	3.8542	3.8542	2.2287	2.5625	2.5625	1.1117	1.8016	1.8016

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	109.934	O1	C3	H5	109.934
O1	C3	C6	106.699	H2	O1	C3	110.635
C3	C6	H7	108.590	C3	C6	H8	108.590
C3	C6	C9	112.113	H4	C3	H5	109.022
H4	C3	C6	110.617	H5	C3	C6	110.617
C6	C9	H10	109.443	C6	C9	H11	109.443
C6	C9	C12	112.655	H7	C6	H8	107.776
H7	C6	C9	109.830	H8	C6	C9	109.830
C9	C12	H13	108.859	C9	C12	H14	108.859
C9	C12	C15	112.424	H10	C9	H11	107.048
H10	C9	C12	109.046	H11	C9	C12	109.046
C12	C15	H16	110.561	C12	C15	H17	110.561
C12	C15	H18	111.236	H13	C12	H14	107.052
H13	C12	C15	109.748	H14	C12	C15	109.748
H16	C15	H17	107.997	H16	C15	H18	108.188
H17	C15	H18	108.188

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/CEP-31G

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/CEP-31G

States and conformations

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