CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-50.517207
Energy at 298.15K	-50.530378
HF Energy	-49.995448
Nuclear repulsion energy	143.496333

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	3663	3540	4.95
2	A	3141	3035	57.80
3	A	3133	3027	162.02
4	A	3127	3022	66.47
5	A	3123	3017	33.70
6	A	3119	3014	24.57
7	A	3088	2984	9.55
8	A	3047	2944	56.07
9	A	3033	2931	57.10
10	A	3029	2927	17.72
11	A	3024	2922	67.91
12	A	3023	2922	25.56
13	A	1534	1483	10.45
14	A	1529	1478	5.70
15	A	1526	1475	7.41
16	A	1524	1472	1.55
17	A	1521	1470	1.12
18	A	1512	1461	1.24
19	A	1451	1402	5.17
20	A	1447	1398	11.70
21	A	1438	1389	13.10
22	A	1415	1368	7.59
23	A	1384	1338	11.24
24	A	1342	1296	0.13
25	A	1329	1285	2.65
26	A	1302	1258	5.83
27	A	1257	1214	12.03
28	A	1206	1165	24.21
29	A	1139	1101	17.43
30	A	1108	1071	28.14
31	A	1089	1053	16.33
32	A	1039	1004	1.56
33	A	1026	991	3.53
34	A	955	923	10.89
35	A	902	872	25.55
36	A	896	866	18.20
37	A	829	801	3.08
38	A	758	732	4.01
39	A	473	457	11.59
40	A	438	424	0.67
41	A	393	379	11.99
42	A	313	302	0.64
43	A	276	266	172.81
44	A	238	230	0.13
45	A	218	210	0.16
46	A	178	172	2.93
47	A	98	95	0.08
48	A	54	52	1.60

Unscaled Zero Point Vibrational Energy (zpe) 36342.0 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 35117.2 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
0.21906	0.05504	0.04727

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

Geometric Data calculated at MP2/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.556	1.338	0.213
H2	-0.889	2.152	-0.143
H3	-2.590	1.572	-0.127
H4	-1.541	1.318	1.323
O5	-2.040	-1.132	0.092
H6	-2.953	-0.938	-0.236
C7	-1.090	-0.047	-0.346
H8	-1.073	-0.017	-1.463
C9	0.301	-0.507	0.180
H10	0.266	-0.530	1.293
C11	2.879	-0.172	0.144
H12	3.712	0.479	-0.199
H13	2.931	-0.250	1.252
H14	3.035	-1.189	-0.279
C15	1.488	0.403	-0.303
H16	1.457	0.487	-1.415
H17	1.366	1.430	0.109
H18	0.466	-1.549	-0.174

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.1113	1.1131	1.1109	2.5193	2.7077	1.5637	2.2075	2.6180	2.8237	4.6855	5.3532	4.8714	5.2628	3.2251	3.5286	2.9255	3.5460
H2	1.1113		1.7972	1.8089	3.4879	3.7173	2.2174	2.5451	2.9317	3.2544	4.4368	4.8961	4.7232	5.1553	2.9553	3.1457	2.3814	3.9422
H3	1.1131	1.7972		1.8070	2.7675	2.5383	2.2175	2.5710	3.5743	3.8193	5.7467	6.3963	5.9747	6.2674	4.2452	4.3835	3.9657	4.3687
H4	1.1109	1.8089	1.8070		2.7872	3.0845	2.2029	3.1245	2.8349	2.5852	4.8118	5.5334	4.7397	5.4583	3.5576	4.1449	3.1532	3.8075
O5	2.5193	3.4879	2.7675	2.7872		0.9892	1.5073	2.1438	2.4250	2.6688	5.0124	5.9807	5.1803	5.0887	3.8673	4.1377	4.2625	2.5551
H6	2.7077	3.7173	2.5383	3.0845	0.9892		2.0683	2.4271	3.3091	3.5868	5.8947	6.8144	6.1081	5.9933	4.6392	4.7822	4.9382	3.4744
C7	1.5637	2.2174	2.2175	2.2029	1.5073	2.0683		1.1172	1.5570	2.1811	4.0013	4.8331	4.3315	4.2804	2.6167	2.8134	2.9020	2.1703
H8	2.2075	2.5451	2.5710	3.1245	2.1438	2.4271	1.1172		2.1965	3.1060	4.2687	4.9736	4.8426	4.4323	2.8415	2.5795	3.2420	2.5255
C9	2.6180	2.9317	3.5743	2.8349	2.4250	3.3091	1.5570	2.1965		1.1141	2.5997	3.5707	2.8515	2.8540	1.5711	2.2059	2.2122	1.1128
H10	2.8237	3.2544	3.8193	2.5852	2.6688	3.5868	2.1811	3.1060	1.1141		2.8771	3.8884	2.6800	3.2513	2.2158	3.1281	2.5409	1.7976
C11	4.6855	4.4368	5.7467	4.8118	5.0124	5.8947	4.0013	4.2687	2.5997	2.8771		1.1116	1.1120	1.1121	1.5708	2.2108	2.2041	2.7963
H12	5.3532	4.8961	6.3963	5.5334	5.9807	6.8144	4.8331	4.9736	3.5707	3.8884	1.1116		1.8018	1.8024	2.2284	2.5624	2.5498	3.8277
H13	4.8714	4.7232	5.9747	4.7397	5.1803	6.1081	4.3315	4.8426	2.8515	2.6800	1.1120	1.8018		1.7991	2.2199	3.1351	2.5648	3.1299
H14	5.2628	5.1553	6.2674	5.4583	5.0887	5.9933	4.2804	4.4323	2.8540	3.2513	1.1121	1.8024	1.7991		2.2200	2.5666	3.1296	2.5955
C15	3.2251	2.9553	4.2452	3.5576	3.8673	4.6392	2.6167	2.8415	1.5711	2.2158	1.5708	2.2284	2.2199	2.2200		1.1156	1.1135	2.2070
H16	3.5286	3.1457	4.3835	4.1449	4.1377	4.7822	2.8134	2.5795	2.2059	3.1281	2.2108	2.5624	3.1351	2.5666	1.1156		1.7946	2.5820
H17	2.9255	2.3814	3.9657	3.1532	4.2625	4.9382	2.9020	3.2420	2.2122	2.5409	2.2041	2.5498	2.5648	3.1296	1.1135	1.7946		3.1255
H18	3.5460	3.9422	4.3687	3.8075	2.5551	3.4744	2.1703	2.5255	1.1128	1.7976	2.7963	3.8277	3.1299	2.5955	2.2070	2.5820	3.1255

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	110.232	C1	C7	H8	109.738
C1	C7	C9	114.058	H2	C1	H3	107.791
H2	C1	H4	108.972	H2	C1	C7	110.845
H3	C1	H4	108.682	H3	C1	C7	110.748
H4	C1	C7	109.743	O5	C7	H8	108.632
O5	C7	C9	104.620	H6	O5	C7	110.157
C7	C9	H10	108.341	C7	C9	C15	113.555
C7	C9	H18	107.604	H8	C7	C9	109.346
C9	C15	C11	111.675	C9	C15	H16	109.209
C9	C15	H17	109.809	H10	C9	C15	110.048
H10	C9	H18	107.649	C11	C15	H16	109.595
C11	C15	H17	109.207	H12	C11	H13	108.245
H12	C11	H14	108.302	H12	C11	C15	111.194
H13	C11	H14	107.979	H13	C11	C15	110.506
H14	C11	C15	110.510	C15	C9	H18	109.451
H16	C15	H17	107.242

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/CEP-31G

States and conformations

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