CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G

	hartrees
Energy at 0K	-271.648783
Energy at 298.15K	-271.662176
Nuclear repulsion energy	241.384847

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 MP2/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3644	3486	4.32
2	A'	3139	3004	40.38
3	A'	3066	2934	34.91
4	A'	3053	2921	29.89
5	A'	3044	2913	34.69
6	A'	3026	2895	39.80
7	A'	3019	2889	19.45
8	A'	1598	1529	1.59
9	A'	1584	1516	5.87
10	A'	1574	1506	1.40
11	A'	1566	1499	1.01
12	A'	1563	1496	0.12
13	A'	1486	1422	9.98
14	A'	1484	1420	1.88
15	A'	1441	1379	0.72
16	A'	1409	1348	2.68
17	A'	1341	1283	9.74
18	A'	1261	1206	37.29
19	A'	1155	1106	5.24
20	A'	1101	1053	0.18
21	A'	1072	1025	17.85
22	A'	1018	974	14.99
23	A'	998	955	52.44
24	A'	916	876	7.83
25	A'	498	477	15.32
26	A'	372	356	0.21
27	A'	316	302	7.13
28	A'	138	132	2.45
29	A"	3137	3002	71.48
30	A"	3123	2988	53.42
31	A"	3090	2957	19.03
32	A"	3063	2931	44.45
33	A"	3062	2929	6.05
34	A"	1574	1506	6.57
35	A"	1376	1316	1.16
36	A"	1362	1303	1.11
37	A"	1345	1287	0.32
38	A"	1292	1236	0.00
39	A"	1213	1161	1.20
40	A"	1029	984	0.91
41	A"	903	864	0.01
42	A"	808	773	0.54
43	A"	756	723	2.71
44	A"	280	268	165.50
45	A"	248	237	1.37
46	A"	151	144	3.28
47	A"	101	96	6.46
48	A"	75	72	2.75

Unscaled Zero Point Vibrational Energy (zpe) 36933.4 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 35337.9 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 MP2/6-31G

A	B	C
0.51443	0.03715	0.03582

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

Geometric Data calculated at MP2/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.322	-2.842	0.000
H2	2.209	-3.258	0.000
C3	1.447	-1.372	0.000
H4	1.998	-1.030	0.893
H5	1.998	-1.030	-0.893
C6	0.027	-0.804	0.000
H7	-0.502	-1.190	-0.885
H8	-0.502	-1.190	0.885
C9	0.000	0.742	0.000
H10	0.541	1.121	0.885
H11	0.541	1.121	-0.885
C12	-1.434	1.322	0.000
H13	-1.973	0.942	0.884
H14	-1.973	0.942	-0.884
C15	-1.460	2.867	0.000
H16	-0.950	3.264	0.890
H17	-0.950	3.264	-0.890
H18	-2.491	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		0.9797	1.4756	2.1297	2.1297	2.4148	2.6152	2.6152	3.8202	4.1346	4.1346	4.9930	5.0945	5.0945	6.3502	6.5753	6.5753	7.1849
H2	0.9797		2.0345	2.4096	2.4096	3.2843	3.5228	3.5228	4.5699	4.7687	4.7687	5.8520	5.9925	5.9925	7.1397	7.3014	7.3014	8.0261
C3	1.4756	2.0345		1.1032	1.1032	1.5302	2.1487	2.1487	2.5621	2.7959	2.7959	3.9443	4.2231	4.2231	5.1397	5.2942	5.2942	6.0705
H4	2.1297	2.4096	1.1032		1.7864	2.1760	3.0718	2.5047	2.8163	2.5980	3.1483	4.2554	4.4339	4.7766	5.2859	5.2088	5.5054	6.2650
H5	2.1297	2.4096	1.1032	1.7864		2.1760	2.5047	3.0718	2.8163	3.1483	2.5980	4.2554	4.7766	4.4339	5.2859	5.5054	5.2088	6.2650
C6	2.4148	3.2843	1.5302	2.1760	2.1760		1.1007	1.1007	1.5464	2.1799	2.1799	2.5790	2.7977	2.7977	3.9601	4.2770	4.2770	4.7702
H7	2.6152	3.5228	2.1487	3.0718	2.5047	1.1007		1.7703	2.1836	3.0918	2.5348	2.8212	3.1362	2.5899	4.2609	4.8153	4.4763	4.9429
H8	2.6152	3.5228	2.1487	2.5047	3.0718	1.1007	1.7703		2.1836	2.5348	3.0918	2.8212	2.5899	3.1362	4.2609	4.4763	4.8153	4.9429
C9	3.8202	4.5699	2.5621	2.8163	2.8163	1.5464	2.1836	2.1836		1.1043	1.1043	1.5468	2.1713	2.1713	2.5776	2.8377	2.8377	3.5330
H10	4.1346	4.7687	2.7959	2.5980	3.1483	2.1799	3.0918	2.5348	1.1043		1.7704	2.1739	2.5208	3.0795	2.7993	2.6109	3.1571	3.8080
H11	4.1346	4.7687	2.7959	3.1483	2.5980	2.1799	2.5348	3.0918	1.1043	1.7704		2.1739	3.0795	2.5208	2.7993	3.1571	2.6109	3.8080
C12	4.9930	5.8520	3.9443	4.2554	4.2554	2.5790	2.8212	2.8212	1.5468	2.1739	2.1739		1.1026	1.1026	1.5454	2.1909	2.1909	2.1972
H13	5.0945	5.9925	4.2231	4.4339	4.7766	2.7977	3.1362	2.5899	2.1713	2.5208	3.0795	1.1026		1.7672	2.1795	2.5381	3.0962	2.5235
H14	5.0945	5.9925	4.2231	4.7766	4.4339	2.7977	2.5899	3.1362	2.1713	3.0795	2.5208	1.1026	1.7672		2.1795	3.0962	2.5381	2.5235
C15	6.3502	7.1397	5.1397	5.2859	5.2859	3.9601	4.2609	4.2609	2.5776	2.7993	2.7993	1.5454	2.1795	2.1795		1.0999	1.0999	1.0991
H16	6.5753	7.3014	5.2942	5.2088	5.5054	4.2770	4.8153	4.4763	2.8377	2.6109	3.1571	2.1909	2.5381	3.0962	1.0999		1.7793	1.7794
H17	6.5753	7.3014	5.2942	5.5054	5.2088	4.2770	4.4763	4.8153	2.8377	3.1571	2.6109	2.1909	3.0962	2.5381	1.0999	1.7793		1.7794
H18	7.1849	8.0261	6.0705	6.2650	6.2650	4.7702	4.9429	4.9429	3.5330	3.8080	3.8080	2.1972	2.5235	2.5235	1.0991	1.7794	1.7794

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	110.525	O1	C3	H5	110.525
O1	C3	C6	106.898	H2	O1	C3	110.281
C3	C6	H7	108.406	C3	C6	H8	108.406
C3	C6	C9	112.766	H4	C3	H5	108.126
H4	C3	C6	110.391	H5	C3	C6	110.391
C6	C9	H10	109.518	C6	C9	H11	109.518
C6	C9	C12	112.974	H7	C6	H8	107.054
H7	C6	C9	110.013	H8	C6	C9	110.013
C9	C12	H13	108.928	C9	C12	H14	108.928
C9	C12	C15	112.940	H10	C9	H11	106.569
H10	C9	C12	109.029	H11	C9	C12	109.029
C12	C15	H16	110.709	C12	C15	H17	110.709
C12	C15	H18	111.259	H13	C12	H14	106.521
H13	C12	C15	109.658	H14	C12	C15	109.658
H16	C15	H17	107.969	H16	C15	H18	108.035
H17	C15	H18	108.035

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G

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: MP2/6-31G

States and conformations

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