CCCBDB calculation results Page

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

Energy calculated at MP2/6-31+G**

	hartrees
Energy at 0K	-272.137365
Energy at 298.15K
HF Energy	-271.211441
Nuclear repulsion energy	254.996000

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 MP2/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP2/6-31+G**

A	B	C
0.23369	0.05801	0.04992

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

Geometric Data calculated at MP2/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.496	1.298	0.205
H2	-0.826	2.087	-0.138
H3	-2.504	1.546	-0.137
H4	-1.497	1.280	1.295
O5	-1.988	-1.083	0.091
H6	-2.875	-0.861	-0.220
C7	-1.075	-0.064	-0.331
H8	-1.043	-0.018	-1.429
C9	0.292	-0.502	0.169
H10	0.261	-0.537	1.263
C11	2.798	-0.163	0.140
H12	3.611	0.484	-0.192
H13	2.854	-0.243	1.226
H14	2.965	-1.156	-0.279
C15	1.442	0.387	-0.293
H16	1.416	0.474	-1.384
H17	1.319	1.396	0.107
H18	0.455	-1.525	-0.180

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0906	1.0922	1.0909	2.4332	2.5962	1.5223	2.1460	2.5371	2.7524	4.5365	5.1866	4.7265	5.1147	3.1162	3.4179	2.8187	3.4531
H2	1.0906		1.7625	1.7762	3.3836	3.5909	2.1737	2.4791	2.8367	3.1673	4.2750	4.7179	4.5643	4.9915	2.8391	3.0300	2.2670	3.8331
H3	1.0922	1.7625		1.7706	2.6883	2.4366	2.1608	2.5000	3.4787	3.7340	5.5772	6.2061	5.8103	6.1016	4.1153	4.2503	3.8333	4.2645
H4	1.0909	1.7762	1.7706		2.6972	2.9627	2.1515	3.0518	2.7650	2.5292	4.6764	5.3794	4.6104	5.3224	3.4585	4.0391	3.0589	3.7226
O5	2.4332	3.3836	2.6883	2.6972		0.9657	1.4316	2.0821	2.3538	2.5939	4.8739	5.8207	5.0432	4.9673	3.7510	4.0229	4.1327	2.4971
H6	2.5962	3.5909	2.4366	2.9627	0.9657		1.9718	2.3515	3.2107	3.4838	5.7273	6.6239	5.9405	5.8479	4.4942	4.6422	4.7739	3.3957
C7	1.5223	2.1737	2.1608	2.1515	1.4316	1.9718		1.0993	1.5198	2.1328	3.9029	4.7197	4.2297	4.1856	2.5572	2.7573	2.8379	2.1212
H8	2.1460	2.4791	2.5000	3.0518	2.0821	2.3515	1.0993		2.1371	3.0352	4.1512	4.8410	4.7202	4.3220	2.7615	2.5076	3.1521	2.4644
C9	2.5371	2.8367	3.4787	2.7650	2.3538	3.2107	1.5198	2.1371		1.0947	2.5295	3.4813	2.7834	2.7885	1.5252	2.1514	2.1590	1.0934
H10	2.7524	3.1673	3.7340	2.5292	2.5939	3.4838	2.1328	3.0352	1.0947		2.7998	3.7924	2.6094	3.1734	2.1610	3.0598	2.4887	1.7590
C11	4.5365	4.2750	5.5772	4.6764	4.8739	5.7273	3.9029	4.1512	2.5295	2.7998		1.0906	1.0911	1.0910	1.5261	2.1537	2.1492	2.7296
H12	5.1866	4.7179	6.2061	5.3794	5.8207	6.6239	4.7197	4.8410	3.4813	3.7924	1.0906		1.7651	1.7655	2.1734	2.4976	2.4845	3.7417
H13	4.7265	4.5643	5.8103	4.6104	5.0432	5.9405	4.2297	4.7202	2.7834	2.6094	1.0911	1.7651		1.7638	2.1678	3.0653	2.5091	3.0619
H14	5.1147	4.9915	6.1016	5.3224	4.9673	5.8479	4.1856	4.3220	2.7885	3.1734	1.0910	1.7655	1.7638		2.1683	2.5063	3.0617	2.5392
C15	3.1162	2.8391	4.1153	3.4585	3.7510	4.4942	2.5572	2.7615	1.5252	2.1610	1.5261	2.1734	2.1678	2.1683		1.0944	1.0928	2.1548
H16	3.4179	3.0300	4.2503	4.0391	4.0229	4.6422	2.7573	2.5076	2.1514	3.0598	2.1537	2.4976	3.0653	2.5063	1.0944		1.7556	2.5244
H17	2.8187	2.2670	3.8333	3.0589	4.1327	4.7739	2.8379	3.1521	2.1590	2.4887	2.1492	2.4845	2.5091	3.0617	1.0928	1.7556		3.0600
H18	3.4531	3.8331	4.2645	3.7226	2.4971	3.3957	2.1212	2.4644	1.0934	1.7590	2.7296	3.7417	3.0619	2.5392	2.1548	2.5244	3.0600

picture of 2-Pentanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	O5	110.882	C1	C7	H8	108.813
C1	C7	C9	113.021	H2	C1	H3	107.694
H2	C1	H4	109.024	H2	C1	C7	111.524
H3	C1	H4	108.391	H3	C1	C7	110.396
H4	C1	C7	109.732	O5	C7	H8	110.018
O5	C7	C9	105.746	H6	O5	C7	109.128
C7	C9	H10	108.222	C7	C9	C15	114.231
C7	C9	H18	107.399	H8	C7	C9	108.292
C9	C15	C11	111.988	C9	C15	H16	109.317
C9	C15	H17	110.010	H10	C9	C15	110.061
H10	C9	H18	107.005	C11	C15	H16	109.439
C11	C15	H17	109.182	H12	C11	H13	108.008
H12	C11	H14	108.055	H12	C11	C15	111.233
H13	C11	H14	107.865	H13	C11	C15	110.750
H14	C11	C15	110.800	C15	C9	H18	109.645
H16	C15	H17	106.765

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂O (2-Pentanol)

using model chemistry: MP2/6-31+G**

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 (2-Pentanol)

using model chemistry: MP2/6-31+G**

States and conformations

All results from a given calculation for C₅H₁₂O (2-Pentanol)