CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-50.589889
Energy at 298.15K	-50.603039
Nuclear repulsion energy	146.363528

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-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3629	3542	10.03
2	A	3095	3021	36.27
3	A	3074	3000	50.72
4	A	3064	2991	112.65
5	A	3061	2988	33.05
6	A	3041	2968	13.70
7	A	3033	2960	2.42
8	A	2977	2905	50.52
9	A	2969	2898	5.74
10	A	2963	2892	50.82
11	A	2959	2888	49.04
12	A	2942	2872	39.83
13	A	1540	1503	6.86
14	A	1537	1500	6.22
15	A	1528	1491	6.56
16	A	1524	1488	7.44
17	A	1508	1472	3.38
18	A	1497	1461	0.04
19	A	1445	1410	3.42
20	A	1443	1408	7.83
21	A	1421	1387	2.23
22	A	1400	1366	0.49
23	A	1387	1354	9.27
24	A	1322	1290	5.83
25	A	1314	1282	1.29
26	A	1289	1258	0.73
27	A	1256	1226	19.73
28	A	1178	1149	15.97
29	A	1140	1113	2.00
30	A	1099	1073	14.62
31	A	1060	1035	16.58
32	A	1055	1030	5.74
33	A	1028	1003	0.83
34	A	932	910	15.94
35	A	921	899	57.64
36	A	857	836	4.28
37	A	774	756	0.83
38	A	754	736	5.06
39	A	482	471	3.40
40	A	445	435	9.05
41	A	389	379	3.31
42	A	300	293	13.86
43	A	262	256	72.41
44	A	211	206	61.87
45	A	198	193	23.33
46	A	176	172	0.26
47	A	89	87	0.48
48	A	83	81	2.73

Unscaled Zero Point Vibrational Energy (zpe) 35825.9 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 34966.1 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-121G

A	B	C
0.23419	0.06071	0.05274

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	-0.006	0.227
C2	-1.308	-0.679	-0.290
C3	1.285	-0.748	-0.214
C4	-2.607	-0.028	0.282
C5	2.599	-0.036	0.241
O6	-0.035	1.386	-0.346
H7	-0.037	0.068	1.336
H8	-1.269	-1.752	-0.020
H9	-1.300	-0.603	-1.393
H10	1.266	-0.834	-1.316
H11	1.252	-1.770	0.211
H12	-3.505	-0.518	-0.131
H13	-2.639	-0.127	1.382
H14	-2.634	1.041	0.022
H15	3.483	-0.644	-0.013
H16	2.710	0.940	-0.262
H17	2.598	0.126	1.335
H18	0.594	1.967	0.138

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5507	1.5566	2.5972	2.6095	1.5059	1.1116	2.1664	2.1558	2.1669	2.1693	3.5504	2.8739	2.8321	3.5592	2.9209	2.8367	2.0652
C2	1.5507		2.5948	1.5611	3.9950	2.4264	2.1947	1.1069	1.1055	2.7751	2.8276	2.2088	2.2077	2.1937	4.7992	4.3316	4.3063	3.2865
C3	1.5566	2.5948		3.9885	1.5626	2.5131	2.1950	2.7508	2.8453	1.1053	1.1072	4.7962	4.2816	4.3142	2.2099	2.2096	2.2109	2.8239
C4	2.5972	1.5611	3.9885		5.2059	3.0014	2.7790	2.2022	2.2002	4.2660	4.2342	1.1035	1.1054	1.1005	6.1279	5.4311	5.3124	3.7743
C5	2.6095	3.9950	1.5626	5.2059		3.0507	2.8566	4.2395	4.2662	2.1996	2.1960	6.1345	5.3617	5.3470	1.1026	1.1033	1.1058	2.8360
O6	1.5059	2.4264	2.5131	3.0014	3.0507		2.1374	3.3874	2.5796	2.7496	3.4539	3.9641	3.4723	2.6473	4.0757	2.7822	3.3689	0.9839
H7	1.1116	2.1947	2.1950	2.7790	2.8566	2.1374		2.5820	3.0813	3.0895	2.5114	3.8108	2.6094	3.0683	3.8366	3.2953	2.6359	2.3322
H8	2.1664	1.1069	2.7508	2.2022	4.2395	3.3874	2.5820		1.7902	2.9914	2.5317	2.5561	2.5464	3.1083	4.8795	4.8096	4.5070	4.1621
H9	2.1558	1.1055	2.8453	2.2002	4.2662	2.5796	3.0813	1.7902		2.5781	3.2328	2.5414	3.1177	2.5460	4.9791	4.4435	4.8138	3.5413
H10	2.1669	2.7751	1.1053	4.2660	2.1996	2.7496	3.0895	2.9914	2.5781		1.7913	4.9260	4.7989	4.5290	2.5788	2.5183	3.1182	3.2266
H11	2.1693	2.8276	1.1072	4.2342	2.1960	3.4539	2.5114	2.5317	3.2328	1.7913		4.9310	4.3834	4.7996	2.5090	3.1132	2.5824	3.7953
H12	3.5504	2.2088	4.7962	1.1035	6.1345	3.9641	3.8108	2.5561	2.5414	4.9260	4.9310		1.7872	1.7925	6.9903	6.3849	6.3097	4.8011
H13	2.8739	2.2077	4.2816	1.1054	5.3617	3.4723	2.6094	2.5464	3.1177	4.7989	4.3834	1.7872		1.7923	6.3004	5.6964	5.2433	4.0474
H14	2.8321	2.1937	4.3142	1.1005	5.3470	2.6473	3.0683	3.1083	2.5460	4.5290	4.7996	1.7925	1.7923		6.3448	5.3520	5.4711	3.3600
H15	3.5592	4.7992	2.2099	6.1279	1.1026	4.0757	3.8366	4.8795	4.9791	2.5788	2.5090	6.9903	6.3004	6.3448		1.7802	1.7868	3.8972
H16	2.9209	4.3316	2.2096	5.4311	1.1033	2.7822	3.2953	4.8096	4.4435	2.5183	3.1132	6.3849	5.6964	5.3520	1.7802		1.7958	2.3858
H17	2.8367	4.3063	2.2109	5.3124	1.1058	3.3689	2.6359	4.5070	4.8138	3.1182	2.5824	6.3097	5.2433	5.4711	1.7868	1.7958		2.9730
H18	2.0652	3.2865	2.8239	3.7743	2.8360	0.9839	2.3322	4.1621	3.5413	3.2266	3.7953	4.8011	4.0474	3.3600	3.8972	2.3858	2.9730

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	113.154	C1	C2	H8	108.043
C1	C2	H9	107.319	C1	C3	C5	113.557
C1	C3	H10	107.778	C1	C3	H11	107.852
C1	O6	H18	110.326	C2	C1	C3	113.244
C2	C1	O6	105.082	C2	C1	H7	109.952
C2	C4	H12	110.812	C2	C4	H13	110.612
C2	C4	H14	109.809	C3	C1	O6	110.278
C3	C1	H7	109.568	C3	C5	H15	110.842
C3	C5	H16	110.774	C3	C5	H17	110.736
C4	C2	H8	110.100	C4	C2	H9	110.021
C5	C3	H10	109.886	C5	C3	H11	109.491
O6	C1	H7	108.552	H8	C2	H9	108.035
H10	C3	H11	108.116	H12	C4	H13	108.021
H12	C4	H14	108.838	H13	C4	H14	108.689
H15	C5	H16	107.604	H15	C5	H17	108.010
H16	C5	H17	108.765

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/CEP-121G

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/CEP-121G

States and conformations

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