CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-272.511558
Energy at 298.15K
Nuclear repulsion energy	260.837108

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=FULL/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/cc-pVTZ

A	B	C
0.25107	0.06450	0.05609

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	0.019	0.216
C2	-1.263	-0.676	-0.255
C3	1.244	-0.714	-0.219
C4	-2.528	-0.018	0.259
C5	2.522	-0.035	0.237
O6	-0.053	1.334	-0.329
H7	-0.025	0.073	1.308
H8	-1.221	-1.716	0.063
H9	-1.252	-0.670	-1.343
H10	1.229	-0.792	-1.303
H11	1.205	-1.725	0.181
H12	-3.414	-0.524	-0.111
H13	-2.559	-0.043	1.346
H14	-2.567	1.018	-0.054
H15	3.398	-0.607	-0.050
H16	2.625	0.950	-0.210
H17	2.539	0.077	1.318
H18	0.668	1.836	0.058

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5098	1.5148	2.5206	2.5309	1.4242	1.0939	2.1219	2.1100	2.1199	2.1250	3.4641	2.7907	2.7602	3.4731	2.8255	2.7758	1.9456
C2	1.5098		2.5081	1.5159	3.8705	2.3477	2.1300	1.0874	1.0882	2.7060	2.7172	2.1610	2.1546	2.1476	4.6657	4.2151	4.1827	3.1844
C3	1.5148	2.5081		3.8658	1.5169	2.4270	2.1357	2.6761	2.7387	1.0876	1.0879	4.6634	4.1670	4.1898	2.1624	2.1625	2.1593	2.6292
C4	2.5206	1.5159	3.8658		5.0502	2.8812	2.7154	2.1510	2.1495	4.1419	4.1059	1.0851	1.0868	1.0836	5.9630	5.2646	5.1770	3.7007
C5	2.5309	3.8705	1.5169	5.0502		2.9705	2.7653	4.1070	4.1407	2.1486	2.1435	5.9662	5.2008	5.2048	1.0848	1.0863	1.0873	2.6402
O6	1.4242	2.3477	2.4270	2.8812	2.9705		2.0666	3.2891	2.5464	2.6666	3.3470	3.8464	3.3138	2.5485	3.9690	2.7083	3.3178	0.9599
H7	1.0939	2.1300	2.1357	2.7154	2.7653	2.0666		2.4859	3.0145	3.0230	2.4531	3.7222	2.5371	3.0348	3.7446	3.1777	2.5636	2.2700
H8	2.1219	1.0874	2.6761	2.1510	4.1070	3.2891	2.4859		1.7522	2.9535	2.4295	2.5016	2.4964	3.0492	4.7513	4.6879	4.3504	4.0230
H9	2.1100	1.0882	2.7387	2.1495	4.1407	2.5464	3.0145	1.7522		2.4846	3.0783	2.4922	3.0544	2.4981	4.8268	4.3527	4.6917	3.4543
H10	2.1199	2.7060	1.0876	4.1419	2.1486	2.6666	3.0230	2.9535	2.4846		1.7536	4.8008	4.6825	4.3868	2.5115	2.4858	3.0564	3.0121
H11	2.1250	2.7172	1.0879	4.1059	2.1435	3.3470	2.4531	2.4295	3.0783	1.7536		4.7818	4.2846	4.6703	2.4717	3.0539	2.5140	3.6039
H12	3.4641	2.1610	4.6634	1.0851	5.9662	3.8464	3.7222	2.5016	2.4922	4.8008	4.7818		1.7559	1.7604	6.8123	6.2172	6.1511	4.7181
H13	2.7907	2.1546	4.1670	1.0868	5.2008	3.3138	2.5371	2.4964	3.0544	4.6825	4.2846	1.7559		1.7565	6.1441	5.5032	5.0993	3.9503
H14	2.7602	2.1476	4.1898	1.0836	5.2048	2.5485	3.0348	3.0492	2.4981	4.3868	4.6703	1.7604	1.7565		6.1821	5.1950	5.3697	3.3385
H15	3.4731	4.6657	2.1624	5.9630	1.0848	3.9690	3.7446	4.7513	4.8268	2.5115	2.4717	6.8123	6.1441	6.1821		1.7457	1.7547	3.6652
H16	2.8255	4.2151	2.1625	5.2646	1.0863	2.7083	3.1777	4.6879	4.3527	2.4858	3.0539	6.2172	5.5032	5.1950	1.7457		1.7617	2.1652
H17	2.7758	4.1827	2.1593	5.1770	1.0873	3.3178	2.5636	4.3504	4.6917	3.0564	2.5140	6.1511	5.0993	5.3697	1.7547	1.7617		2.8603
H18	1.9456	3.1844	2.6292	3.7007	2.6402	0.9599	2.2700	4.0230	3.4543	3.0121	3.6039	4.7181	3.9503	3.3385	3.6652	2.1652	2.8603

picture of 3-Pentanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.830	C1	C2	H8	108.478
C1	C2	H9	107.508	C1	C3	C5	113.190
C1	C3	H10	107.971	C1	C3	H11	108.345
C1	O6	H18	107.795	C2	C1	C3	112.037
C2	C1	O6	106.258	C2	C1	H7	108.736
C2	C4	H12	111.289	C2	C4	H13	110.670
C2	C4	H14	110.304	C3	C1	O6	111.297
C3	C1	H7	108.839	C3	C5	H15	111.352
C3	C5	H16	111.268	C3	C5	H17	110.947
C4	C2	H8	110.353	C4	C2	H9	110.181
C5	C3	H10	110.076	C5	C3	H11	109.651
O6	C1	H7	109.611	H8	C2	H9	107.295
H10	C3	H11	107.425	H12	C4	H13	107.894
H12	C4	H14	108.528	H13	C4	H14	108.051
H15	C5	H16	107.042	H15	C5	H17	107.766
H16	C5	H17	108.293

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂O (3-Pentanol)

using model chemistry: MP2=FULL/cc-pVTZ

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 (3-Pentanol)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₂O (3-Pentanol)