CCCBDB calculation results Page

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

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-272.074381
Energy at 298.15K	-272.087914
Nuclear repulsion energy	258.660915

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 MP3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3830	3594	18.11
2	A	3205	3008	19.81
3	A	3181	2986	27.67
4	A	3173	2978	51.38
5	A	3171	2976	34.05
6	A	3143	2950	25.33
7	A	3135	2943	1.27
8	A	3102	2911	22.40
9	A	3098	2908	45.00
10	A	3095	2905	19.47
11	A	3092	2902	2.91
12	A	3023	2837	43.21
13	A	1575	1478	7.01
14	A	1570	1473	6.69
15	A	1561	1465	6.69
16	A	1557	1462	5.40
17	A	1548	1453	2.13
18	A	1539	1444	0.24
19	A	1501	1408	7.73
20	A	1476	1385	1.83
21	A	1467	1377	6.37
22	A	1454	1365	12.76
23	A	1420	1333	0.12
24	A	1375	1291	19.82
25	A	1354	1271	2.21
26	A	1326	1245	7.03
27	A	1303	1223	32.45
28	A	1220	1145	23.88
29	A	1199	1126	3.62
30	A	1138	1068	9.94
31	A	1112	1044	25.65
32	A	1078	1012	3.34
33	A	1062	997	0.61
34	A	1017	954	42.02
35	A	969	909	8.22
36	A	892	837	4.71
37	A	806	757	1.59
38	A	796	747	0.19
39	A	512	481	3.25
40	A	490	460	10.10
41	A	411	386	4.60
42	A	330	309	42.05
43	A	306	287	54.06
44	A	247	232	35.02
45	A	225	211	5.35
46	A	193	181	0.44
47	A	113	106	1.79
48	A	99	93	0.08

Unscaled Zero Point Vibrational Energy (zpe) 37243.1 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 34956.3 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 MP3/6-31G*

A	B	C
0.24871	0.06330	0.05504

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

Geometric Data calculated at MP3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	0.017	0.221
C2	-1.277	-0.686	-0.246
C3	1.258	-0.724	-0.208
C4	-2.554	-0.010	0.250
C5	2.547	-0.026	0.226
O6	-0.048	1.335	-0.335
H7	-0.025	0.083	1.323
H8	-1.242	-1.729	0.095
H9	-1.263	-0.706	-1.343
H10	1.240	-0.826	-1.300
H11	1.228	-1.738	0.211
H12	-3.442	-0.539	-0.108
H13	-2.588	0.003	1.345
H14	-2.598	1.023	-0.103
H15	3.426	-0.617	-0.047
H16	2.649	0.951	-0.258
H17	2.570	0.123	1.312
H18	0.632	1.865	0.103

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5232	1.5287	2.5455	2.5560	1.4310	1.1043	2.1412	2.1310	2.1400	2.1465	3.4939	2.8144	2.7972	3.5029	2.8575	2.8016	1.9596
C2	1.5232		2.5353	1.5277	3.9091	2.3666	2.1489	1.0972	1.0971	2.7318	2.7546	2.1747	2.1738	2.1651	4.7077	4.2537	4.2280	3.2053
C3	1.5287	2.5353		3.9051	1.5291	2.4418	2.1547	2.7115	2.7649	1.0968	1.0975	4.7048	4.2115	4.2349	2.1768	2.1780	2.1792	2.6817
C4	2.5455	1.5277	3.9051		5.1010	2.9027	2.7481	2.1678	2.1646	4.1781	4.1579	1.0945	1.0958	1.0920	6.0180	5.3152	5.2340	3.6995
C5	2.5560	3.9091	1.5291	5.1010		2.9839	2.7988	4.1565	4.1766	2.1630	2.1614	6.0205	5.2563	5.2615	1.0938	1.0947	1.0964	2.6938
O6	1.4310	2.3666	2.4418	2.9027	2.9839		2.0777	3.3158	2.5799	2.6938	3.3717	3.8831	3.3241	2.5793	3.9957	2.7261	3.3222	0.9678
H7	1.1043	2.1489	2.1547	2.7481	2.7988	2.0777		2.5042	3.0429	3.0505	2.4742	3.7562	2.5644	3.0880	3.7789	3.2259	2.5954	2.2574
H8	2.1412	1.0972	2.7115	2.1678	4.1565	3.3158	2.5042		1.7641	2.9867	2.4728	2.5092	2.5245	3.0739	4.8011	4.7380	4.4091	4.0532
H9	2.1310	1.0971	2.7649	2.1646	4.1766	2.5799	3.0429	1.7641		2.5061	3.1121	2.5095	3.0791	2.5115	4.8661	4.3853	4.7356	3.5062
H10	2.1400	2.7318	1.0968	4.1781	2.1630	2.6938	3.0505	2.9867	2.5061		1.7656	4.8393	4.7261	4.4247	2.5290	2.4958	3.0809	3.0944
H11	2.1465	2.7546	1.0975	4.1579	2.1614	3.3717	2.4742	2.4728	3.1121	1.7656		4.8320	4.3450	4.7286	2.4812	3.0773	2.5443	3.6532
H12	3.4939	2.1747	4.7048	1.0945	6.0205	3.8831	3.7562	2.5092	2.5095	4.8393	4.8320		1.7705	1.7752	6.8690	6.2727	6.2126	4.7354
H13	2.8144	2.1738	4.2115	1.0958	5.2563	3.3241	2.5644	2.5245	3.0791	4.7261	4.3450	1.7705		1.7714	6.2047	5.5591	5.1597	3.9224
H14	2.7972	2.1651	4.2349	1.0920	5.2615	2.5793	3.0880	3.0739	2.5115	4.4247	4.7286	1.7752	1.7714		6.2439	5.2504	5.4332	3.3449
H15	3.5029	4.7077	2.1768	6.0180	1.0938	3.9957	3.7789	4.8011	4.8661	2.5290	2.4812	6.8690	6.2047	6.2439		1.7622	1.7685	3.7399
H16	2.8575	4.2537	2.1780	5.3152	1.0947	2.7261	3.2259	4.7380	4.3853	2.4958	3.0773	6.2727	5.5591	5.2504	1.7622		1.7767	2.2436
H17	2.8016	4.2280	2.1792	5.2340	1.0964	3.3222	2.5954	4.4091	4.7356	3.0809	2.5443	6.2126	5.1597	5.4332	1.7685	1.7767		2.8723
H18	1.9596	3.2053	2.6817	3.6995	2.6938	0.9678	2.2574	4.0532	3.5062	3.0944	3.6532	4.7354	3.9224	3.3449	3.7399	2.2436	2.8723

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	113.096	C1	C2	H8	108.500
C1	C2	H9	107.719	C1	C3	C5	113.420
C1	C3	H10	108.065	C1	C3	H11	108.521
C1	O6	H18	107.993	C2	C1	C3	112.347
C2	C1	O6	106.428	C2	C1	H7	108.688
C2	C4	H12	110.983	C2	C4	H13	110.834
C2	C4	H14	110.367	C3	C1	O6	111.137
C3	C1	H7	108.774	C3	C5	H15	111.095
C3	C5	H16	111.135	C3	C5	H17	111.128
C4	C2	H8	110.271	C4	C2	H9	110.027
C5	C3	H10	109.826	C5	C3	H11	109.658
O6	C1	H7	109.399	H8	C2	H9	107.011
H10	C3	H11	107.146	H12	C4	H13	107.865
H12	C4	H14	108.566	H13	C4	H14	108.125
H15	C5	H16	107.260	H15	C5	H17	107.698
H16	C5	H17	108.362

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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