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	-50.518053
Energy at 298.15K	-50.531179
Nuclear repulsion energy	145.626043

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	3682	3558	7.39
2	A	3156	3050	54.75
3	A	3131	3026	105.10
4	A	3127	3021	119.32
5	A	3123	3018	38.86
6	A	3109	3005	11.79
7	A	3103	2999	1.91
8	A	3045	2942	73.32
9	A	3038	2935	4.71
10	A	3027	2925	56.03
11	A	3023	2921	56.90
12	A	3019	2918	48.02
13	A	1539	1487	8.55
14	A	1538	1486	6.55
15	A	1527	1476	5.43
16	A	1525	1474	8.43
17	A	1509	1458	5.10
18	A	1498	1448	0.35
19	A	1449	1401	4.37
20	A	1447	1398	8.90
21	A	1439	1390	1.49
22	A	1412	1364	0.35
23	A	1398	1351	7.49
24	A	1332	1288	4.79
25	A	1329	1284	2.42
26	A	1301	1257	0.82
27	A	1260	1218	21.52
28	A	1186	1146	14.43
29	A	1151	1113	1.78
30	A	1109	1072	19.11
31	A	1072	1036	7.17
32	A	1066	1030	13.30
33	A	1043	1007	1.52
34	A	942	911	20.14
35	A	931	900	55.59
36	A	870	841	7.16
37	A	792	765	0.60
38	A	765	740	3.60
39	A	482	465	2.76
40	A	454	439	10.91
41	A	388	375	3.70
42	A	301	291	19.12
43	A	259	250	112.32
44	A	214	207	47.70
45	A	197	191	3.24
46	A	179	173	0.03
47	A	91	88	3.44
48	A	84	82	0.26

Unscaled Zero Point Vibrational Energy (zpe) 36332.0 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 35107.6 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
0.23054	0.06022	0.05234

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	-0.009	0.001	0.219
C2	-1.309	-0.687	-0.291
C3	1.293	-0.742	-0.231
C4	-2.611	-0.036	0.294
C5	2.611	-0.041	0.258
O6	-0.051	1.397	-0.352
H7	-0.030	0.075	1.336
H8	-1.262	-1.767	-0.018
H9	-1.313	-0.614	-1.402
H10	1.286	-0.810	-1.341
H11	1.251	-1.780	0.177
H12	-3.517	-0.546	-0.100
H13	-2.625	-0.115	1.404
H14	-2.656	1.036	0.017
H15	3.501	-0.654	0.001
H16	2.737	0.952	-0.227
H17	2.597	0.103	1.362
H18	0.595	1.980	0.116

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5573	1.5645	2.6037	2.6203	1.5085	1.1197	2.1800	2.1694	2.1838	2.1816	3.5648	2.8743	2.8492	3.5766	2.9394	2.8476	2.0714
C2	1.5573		2.6032	1.5689	4.0109	2.4349	2.2055	1.1146	1.1129	2.8026	2.8230	2.2203	2.2210	2.2083	4.8188	4.3657	4.3151	3.3021
C3	1.5645	2.6032		4.0017	1.5711	2.5289	2.2070	2.7611	2.8599	1.1130	1.1154	4.8153	4.2908	4.3372	2.2216	2.2258	2.2253	2.8310
C4	2.6037	1.5689	4.0017		5.2222	3.0037	2.7855	2.2162	2.2122	4.2968	4.2393	1.1117	1.1132	1.1081	6.1498	5.4631	5.3188	3.7913
C5	2.6203	4.0109	1.5711	5.2222		3.0862	2.8550	4.2496	4.2991	2.2146	2.2089	6.1590	5.3601	5.3808	1.1110	1.1117	1.1133	2.8575
O6	1.5085	2.4349	2.5289	3.0037	3.0862		2.1438	3.4038	2.5956	2.7637	3.4734	3.9810	3.4627	2.6549	4.1167	2.8259	3.4096	0.9879
H7	1.1197	2.2055	2.2070	2.7855	2.8550	2.1438		2.5966	3.1008	3.1119	2.5345	3.8215	2.6022	3.0913	3.8445	3.2966	2.6280	2.3470
H8	2.1800	1.1146	2.7611	2.2162	4.2496	3.4038	2.5966		1.8019	3.0269	2.5214	2.5648	2.5703	3.1300	4.8911	4.8401	4.5054	4.1837
H9	2.1694	1.1129	2.8599	2.2122	4.2991	2.5956	3.1008	1.8019		2.6076	3.2293	2.5603	3.1373	2.5566	5.0141	4.4980	4.8420	3.5595
H10	2.1838	2.8026	1.1130	4.2968	2.2146	2.7637	3.1119	3.0269	2.6076		1.8019	4.9679	4.8287	4.5597	2.5940	2.5396	3.1401	3.2224
H11	2.1816	2.8230	1.1154	4.2393	2.2089	3.4734	2.5345	2.5214	3.2293	1.8019		4.9328	4.3931	4.8183	2.5210	3.1353	2.5999	3.8165
H12	3.5648	2.2203	4.8153	1.1117	6.1590	3.9810	3.8215	2.5648	2.5603	4.9679	4.9328		1.8013	1.8052	7.0189	6.4316	6.3200	4.8305
H13	2.8743	2.2210	4.2908	1.1132	5.3601	3.4627	2.6022	2.5703	3.1373	4.8287	4.3931	1.8013		1.8029	6.3070	5.7046	5.2268	4.0514
H14	2.8492	2.2083	4.3372	1.1081	5.3808	2.6549	3.0913	3.1300	2.5566	4.5597	4.8183	1.8052	1.8029		6.3840	5.3984	5.5022	3.3862
H15	3.5766	4.8188	2.2216	6.1498	1.1110	4.1167	3.8445	4.8911	5.0141	2.5940	2.5210	7.0189	6.3070	6.3840		1.7933	1.8003	3.9235
H16	2.9394	4.3657	2.2258	5.4631	1.1117	2.8259	3.2966	4.8401	4.4980	2.5396	3.1353	6.4316	5.7046	5.3984	1.7933		1.8068	2.4001
H17	2.8476	4.3151	2.2253	5.3188	1.1133	3.4096	2.6280	4.5054	4.8420	3.1401	2.5999	6.3200	5.2268	5.5022	1.8003	1.8068		3.0140
H18	2.0714	3.3021	2.8310	3.7913	2.8575	0.9879	2.3470	4.1837	3.5595	3.2224	3.8165	4.8305	4.0514	3.3862	3.9235	2.4001	3.0140

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	112.792	C1	C2	H8	108.211
C1	C2	H9	107.502	C1	C3	C5	113.367
C1	C3	H10	108.111	C1	C3	H11	107.812
C1	O6	H18	110.401	C2	C1	C3	113.002
C2	C1	O6	105.150	C2	C1	H7	109.875
C2	C4	H12	110.695	C2	C4	H13	110.655
C2	C4	H14	109.970	C3	C1	O6	110.747
C3	C1	H7	109.503	C3	C5	H15	110.682
C3	C5	H16	110.969	C3	C5	H17	110.833
C4	C2	H8	110.202	C4	C2	H9	109.994
C5	C3	H10	110.020	C5	C3	H11	109.444
O6	C1	H7	108.405	H8	C2	H9	107.983
H10	C3	H11	107.921	H12	C4	H13	108.118
H12	C4	H14	108.830	H13	C4	H14	108.510
H15	C5	H16	107.571	H15	C5	H17	108.074
H16	C5	H17	108.595

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/CEP-31G

States and conformations

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