CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/6-31G*

	hartrees
Energy at 0K	-272.099281
Energy at 298.15K	-272.112858
HF Energy	-271.181742
Nuclear repulsion energy	254.795483

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=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3809	3574	12.78
2	A	3193	2996	22.80
3	A	3179	2983	33.88
4	A	3176	2980	52.03
5	A	3170	2975	26.67
6	A	3147	2953	31.97
7	A	3124	2932	1.92
8	A	3099	2907	34.23
9	A	3096	2905	17.09
10	A	3095	2904	29.48
11	A	3086	2896	6.29
12	A	3035	2847	47.45
13	A	1574	1477	5.82
14	A	1563	1467	2.28
15	A	1561	1464	4.63
16	A	1560	1464	7.42
17	A	1557	1461	2.11
18	A	1547	1452	0.54
19	A	1495	1403	18.67
20	A	1477	1386	1.67
21	A	1475	1384	23.97
22	A	1450	1360	8.86
23	A	1431	1343	3.12
24	A	1369	1285	1.44
25	A	1357	1273	24.92
26	A	1329	1247	6.51
27	A	1292	1212	17.74
28	A	1233	1157	18.66
29	A	1195	1122	31.87
30	A	1145	1075	39.78
31	A	1135	1065	2.87
32	A	1088	1021	1.73
33	A	1043	979	4.05
34	A	1005	943	8.53
35	A	949	890	17.90
36	A	907	851	0.69
37	A	870	816	0.18
38	A	767	720	2.61
39	A	506	475	10.03
40	A	464	436	1.31
41	A	425	399	9.22
42	A	332	311	0.26
43	A	319	299	129.81
44	A	272	256	1.05
45	A	252	236	0.46
46	A	191	180	1.92
47	A	114	107	0.02
48	A	76	72	0.60

Unscaled Zero Point Vibrational Energy (zpe) 37267.2 cm^-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 34967.8 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=FULL/6-31G*

A	B	C
0.23362	0.05787	0.04986

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

Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.509	1.294	0.206
H2	-0.843	2.094	-0.132
H3	-2.521	1.536	-0.138
H4	-1.513	1.275	1.300
O5	-1.979	-1.085	0.091
H6	-2.862	-0.860	-0.234
C7	-1.078	-0.066	-0.331
H8	-1.044	-0.019	-1.432
C9	0.292	-0.501	0.170
H10	0.261	-0.535	1.267
C11	2.803	-0.158	0.141
H12	3.617	0.492	-0.195
H13	2.859	-0.233	1.232
H14	2.974	-1.157	-0.273
C15	1.444	0.388	-0.296
H16	1.419	0.473	-1.391
H17	1.319	1.403	0.098
H18	0.456	-1.530	-0.173

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0943	1.0964	1.0946	2.4280	2.5816	1.5247	2.1503	2.5431	2.7578	4.5498	5.2037	4.7399	5.1314	3.1292	3.4345	2.8320	3.4607
H2	1.0943		1.7687	1.7814	3.3834	3.5795	2.1819	2.4889	2.8484	3.1763	4.2934	4.7392	4.5807	5.0155	2.8577	3.0540	2.2811	3.8494
H3	1.0964	1.7687		1.7756	2.6866	2.4222	2.1657	2.5053	3.4874	3.7427	5.5940	6.2269	5.8275	6.1213	4.1312	4.2693	3.8499	4.2737
H4	1.0946	1.7814	1.7756		2.6921	2.9544	2.1561	3.0596	2.7732	2.5350	4.6930	5.4010	4.6259	5.3407	3.4759	4.0600	3.0799	3.7298
O5	2.4280	3.3834	2.6866	2.6921		0.9673	1.4246	2.0815	2.3468	2.5896	4.8715	5.8215	5.0439	4.9672	3.7467	4.0215	4.1318	2.4893
H6	2.5816	3.5795	2.4222	2.9544	0.9673		1.9557	2.3344	3.2004	3.4805	5.7206	6.6190	5.9396	5.8439	4.4836	4.6308	4.7660	3.3853
C7	1.5247	2.1819	2.1657	2.1561	1.4246	1.9557		1.1031	1.5219	2.1367	3.9099	4.7296	4.2391	4.1961	2.5621	2.7652	2.8437	2.1253
H8	2.1503	2.4889	2.5053	3.0596	2.0815	2.3344	1.1031		2.1418	3.0428	4.1587	4.8498	4.7313	4.3344	2.7653	2.5122	3.1543	2.4738
C9	2.5431	2.8484	3.4874	2.7732	2.3468	3.2004	1.5219	2.1418		1.0978	2.5341	3.4892	2.7910	2.7961	1.5277	2.1575	2.1647	1.0966
H10	2.7578	3.1763	3.7427	2.5350	2.5896	3.4805	2.1367	3.0428	1.0978		2.8052	3.8018	2.6158	3.1805	2.1667	3.0692	2.4987	1.7607
C11	4.5498	4.2934	5.5940	4.6930	4.8715	5.7206	3.9099	4.1587	2.5341	2.8052		1.0946	1.0951	1.0950	1.5282	2.1585	2.1539	2.7369
H12	5.2037	4.7392	6.2269	5.4010	5.8215	6.6190	4.7296	4.8498	3.4892	3.8018	1.0946		1.7711	1.7716	2.1781	2.5024	2.4894	3.7528
H13	4.7399	4.5807	5.8275	4.6259	5.0439	5.9396	4.2391	4.7313	2.7910	2.6158	1.0951	1.7711		1.7694	2.1739	3.0746	2.5174	3.0714
H14	5.1314	5.0155	6.1213	5.3407	4.9672	5.8439	4.1961	4.3344	2.7961	3.1805	1.0950	1.7716	1.7694		2.1744	2.5149	3.0709	2.5479
C15	3.1292	2.8577	4.1312	3.4759	3.7467	4.4836	2.5621	2.7653	1.5277	2.1667	1.5282	2.1781	2.1739	2.1744		1.0979	1.0965	2.1608
H16	3.4345	3.0540	4.2693	4.0600	4.0215	4.6308	2.7652	2.5122	2.1575	3.0692	2.1585	2.5024	3.0746	2.5149	1.0979		1.7582	2.5343
H17	2.8320	2.2811	3.8499	3.0799	4.1318	4.7660	2.8437	3.1543	2.1647	2.4987	2.1539	2.4894	2.5174	3.0709	1.0965	1.7582		3.0695
H18	3.4607	3.8494	4.2737	3.7298	2.4893	3.3853	2.1253	2.4738	1.0966	1.7607	2.7369	3.7528	3.0714	2.5479	2.1608	2.5343	3.0695

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	110.775	C1	C7	H8	108.766
C1	C7	C9	113.175	H2	C1	H3	107.680
H2	C1	H4	108.940	H2	C1	C7	111.785
H3	C1	H4	108.267	H3	C1	C7	110.365
H4	C1	C7	109.712	O5	C7	H8	110.219
O5	C7	C9	105.544	H6	O5	C7	108.172
C7	C9	H10	108.209	C7	C9	C15	114.311
C7	C9	H18	107.402	H8	C7	C9	108.300
C9	C15	C11	112.039	C9	C15	H16	109.417
C9	C15	H17	110.072	H10	C9	C15	110.149
H10	C9	H18	106.706	C11	C15	H16	109.464
C11	C15	H17	109.195	H12	C11	H13	107.963
H12	C11	H14	108.012	H12	C11	C15	111.215
H13	C11	H14	107.774	H13	C11	C15	110.847
H14	C11	C15	110.890	C15	C9	H18	109.754
H16	C15	H17	106.497

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3=FULL/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 (2-Pentanol)

using model chemistry: MP3=FULL/6-31G*

States and conformations

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