CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-272.021515
Energy at 298.15K	-272.035055
HF Energy	-271.182232
Nuclear repulsion energy	258.975861

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 MP2/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3778	3563	20.94
2	A	3221	3038	16.13
3	A	3196	3014	24.85
4	A	3188	3006	45.54
5	A	3187	3005	25.70
6	A	3157	2977	25.26
7	A	3149	2970	0.89
8	A	3107	2930	24.35
9	A	3102	2925	44.56
10	A	3100	2923	14.93
11	A	3096	2919	1.57
12	A	3024	2851	44.69
13	A	1579	1489	6.94
14	A	1573	1484	6.26
15	A	1565	1476	6.17
16	A	1561	1472	5.42
17	A	1546	1458	2.81
18	A	1537	1449	0.28
19	A	1484	1400	6.03
20	A	1469	1385	2.47
21	A	1463	1379	6.60
22	A	1442	1360	12.14
23	A	1412	1332	0.24
24	A	1368	1290	11.25
25	A	1349	1273	2.29
26	A	1324	1249	4.82
27	A	1295	1221	32.07
28	A	1211	1142	23.39
29	A	1191	1123	3.16
30	A	1134	1070	8.28
31	A	1107	1044	26.40
32	A	1077	1015	4.26
33	A	1061	1001	0.78
34	A	1005	948	48.88
35	A	968	913	10.26
36	A	892	841	4.81
37	A	803	758	1.80
38	A	795	750	0.24
39	A	510	481	2.93
40	A	489	461	10.25
41	A	411	387	5.14
42	A	334	315	50.82
43	A	306	289	40.70
44	A	250	235	37.12
45	A	228	215	6.50
46	A	193	182	0.40
47	A	114	108	1.88
48	A	101	95	0.13

Unscaled Zero Point Vibrational Energy (zpe) 37225.6 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 35103.7 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 MP2/6-31G*

A	B	C
0.24933	0.06358	0.05526

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

Geometric Data calculated at MP2/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	0.016	0.223
C2	-1.270	-0.688	-0.244
C3	1.255	-0.727	-0.206
C4	-2.544	-0.007	0.247
C5	2.538	-0.019	0.223
O6	-0.052	1.329	-0.337
H7	-0.024	0.072	1.327
H8	-1.237	-1.729	0.101
H9	-1.255	-0.708	-1.340
H10	1.234	-0.826	-1.298
H11	1.231	-1.739	0.216
H12	-3.432	-0.535	-0.113
H13	-2.581	0.007	1.341
H14	-2.584	1.024	-0.109
H15	3.420	-0.599	-0.065
H16	2.623	0.962	-0.253
H17	2.569	0.119	1.309
H18	0.613	1.872	0.114

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5196	1.5266	2.5367	2.5461	1.4277	1.1048	2.1385	2.1270	2.1364	2.1488	3.4852	2.8060	2.7866	3.4943	2.8359	2.7976	1.9597
C2	1.5196		2.5259	1.5254	3.8949	2.3585	2.1440	1.0968	1.0966	2.7204	2.7519	2.1714	2.1711	2.1626	4.6946	4.2289	4.2190	3.1984
C3	1.5266	2.5259		3.8930	1.5266	2.4395	2.1502	2.7036	2.7541	1.0964	1.0974	4.6922	4.2010	4.2207	2.1733	2.1742	2.1762	2.6962
C4	2.5367	1.5254	3.8930		5.0823	2.8873	2.7425	2.1664	2.1615	4.1628	4.1536	1.0943	1.0951	1.0918	6.0014	5.2810	5.2233	3.6762
C5	2.5461	3.8949	1.5266	5.0823		2.9733	2.7916	4.1462	4.1597	2.1596	2.1604	6.0022	5.2403	5.2382	1.0936	1.0943	1.0957	2.7015
O6	1.4277	2.3585	2.4395	2.8873	2.9733		2.0847	3.3087	2.5698	2.6875	3.3715	3.8668	3.3108	2.5608	3.9807	2.7014	3.3228	0.9695
H7	1.1048	2.1440	2.1502	2.7425	2.7916	2.0847		2.4935	3.0387	3.0457	2.4681	3.7493	2.5579	3.0855	3.7748	3.2085	2.5932	2.2616
H8	2.1385	1.0968	2.7036	2.1664	4.1462	3.3087	2.4935		1.7660	2.9794	2.4709	2.5080	2.5213	3.0721	4.7951	4.7192	4.3996	4.0485
H9	2.1270	1.0966	2.7541	2.1615	4.1597	2.5698	3.0387	1.7660		2.4917	3.1086	2.5054	3.0757	2.5068	4.8468	4.3602	4.7244	3.5015
H10	2.1364	2.7204	1.0964	4.1628	2.1596	2.6875	3.0457	2.9794	2.4917		1.7677	4.8230	4.7130	4.4062	2.5201	2.4944	3.0774	3.1083
H11	2.1488	2.7519	1.0974	4.1536	2.1604	3.3715	2.4681	2.4709	3.1086	1.7677		4.8277	4.3415	4.7222	2.4841	3.0754	2.5371	3.6657
H12	3.4852	2.1714	4.6922	1.0943	6.0022	3.8668	3.7493	2.5080	2.5054	4.8230	4.8277		1.7702	1.7749	6.8528	6.2395	6.2018	4.7126
H13	2.8060	2.1711	4.2010	1.0951	5.2403	3.3108	2.5579	2.5213	3.0757	4.7130	4.3415	1.7702		1.7716	6.1934	5.5262	5.1511	3.8970
H14	2.7866	2.1626	4.2207	1.0918	5.2382	2.5608	3.0855	3.0721	2.5068	4.4062	4.7222	1.7749	1.7716		6.2199	5.2097	5.4206	3.3150
H15	3.4943	4.6946	2.1733	6.0014	1.0936	3.9807	3.7748	4.7951	4.8468	2.5201	2.4841	6.8528	6.1934	6.2199		1.7632	1.7686	3.7444
H16	2.8359	4.2289	2.1742	5.2810	1.0943	2.7014	3.2085	4.7192	4.3602	2.4944	3.0754	6.2395	5.5262	5.2097	1.7632		1.7761	2.2370
H17	2.7976	4.2190	2.1762	5.2233	1.0957	3.3228	2.5932	4.3996	4.7244	3.0774	2.5371	6.2018	5.1511	5.4206	1.7686	1.7761		2.8860
H18	1.9597	3.1984	2.6962	3.6762	2.7015	0.9695	2.2616	4.0485	3.5015	3.1083	3.6657	4.7126	3.8970	3.3150	3.7444	2.2370	2.8860

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	112.831	C1	C2	H8	108.562
C1	C2	H9	107.687	C1	C3	C5	113.000
C1	C3	H10	107.951	C1	C3	H11	108.849
C1	O6	H18	108.147	C2	C1	C3	112.033
C2	C1	O6	106.264	C2	C1	H7	108.528
C2	C4	H12	110.895	C2	C4	H13	110.819
C2	C4	H14	110.345	C3	C1	O6	111.283
C3	C1	H7	108.533	C3	C5	H15	111.001
C3	C5	H16	111.036	C3	C5	H17	111.106
C4	C2	H8	110.351	C4	C2	H9	109.969
C5	C3	H10	109.752	C5	C3	H11	109.750
O6	C1	H7	110.157	H8	C2	H9	107.249
H10	C3	H11	107.367	H12	C4	H13	107.907
H12	C4	H14	108.566	H13	C4	H14	108.215
H15	C5	H16	107.391	H15	C5	H17	107.767
H16	C5	H17	108.389

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

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