CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G*

	hartrees
Energy at 0K	-272.046629
Energy at 298.15K	-272.060214
HF Energy	-271.181408
Nuclear repulsion energy	255.075982

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=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3759	3542	14.88
2	A	3208	3022	19.01
3	A	3194	3009	38.10
4	A	3193	3008	33.04
5	A	3184	3000	26.24
6	A	3160	2977	32.23
7	A	3139	2958	0.73
8	A	3104	2924	36.82
9	A	3100	2921	33.00
10	A	3099	2920	10.03
11	A	3092	2914	1.30
12	A	3038	2862	48.91
13	A	1574	1483	5.71
14	A	1566	1475	4.31
15	A	1564	1473	8.29
16	A	1561	1471	2.25
17	A	1559	1469	1.71
18	A	1546	1457	0.49
19	A	1481	1395	20.78
20	A	1473	1388	1.98
21	A	1467	1382	17.00
22	A	1440	1357	9.62
23	A	1421	1339	2.56
24	A	1368	1289	0.43
25	A	1346	1268	20.04
26	A	1326	1249	5.51
27	A	1287	1212	16.77
28	A	1229	1158	15.27
29	A	1183	1115	24.77
30	A	1139	1073	29.94
31	A	1131	1065	21.35
32	A	1086	1023	2.75
33	A	1041	981	4.61
34	A	999	941	10.14
35	A	947	892	22.42
36	A	907	854	0.64
37	A	868	818	0.19
38	A	769	725	2.89
39	A	504	475	9.95
40	A	462	436	0.92
41	A	423	399	9.58
42	A	332	312	0.76
43	A	322	303	128.58
44	A	278	262	0.98
45	A	257	242	0.51
46	A	190	179	1.90
47	A	115	108	0.02
48	A	78	74	0.62

Unscaled Zero Point Vibrational Energy (zpe) 37253.5 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 35100.2 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=FULL/6-31G*

A	B	C
0.23373	0.05813	0.05004

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.518	1.288	0.205
H2	-0.859	2.095	-0.126
H3	-2.530	1.526	-0.139
H4	-1.526	1.261	1.299
O5	-1.974	-1.093	0.090
H6	-2.862	-0.846	-0.220
C7	-1.073	-0.062	-0.334
H8	-1.047	-0.021	-1.436
C9	0.294	-0.494	0.168
H10	0.258	-0.535	1.264
C11	2.801	-0.160	0.139
H12	3.620	0.489	-0.188
H13	2.858	-0.250	1.227
H14	2.968	-1.153	-0.288
C15	1.446	0.394	-0.289
H16	1.419	0.493	-1.382
H17	1.326	1.405	0.117
H18	0.461	-1.521	-0.178

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0930	1.0955	1.0935	2.4267	2.5577	1.5202	2.1515	2.5420	2.7560	4.5561	5.2142	4.7495	5.1309	3.1353	3.4320	2.8477	3.4573
H2	1.0930		1.7651	1.7800	3.3838	3.5594	2.1773	2.4960	2.8498	3.1770	4.3077	4.7588	4.5987	5.0226	2.8698	3.0556	2.3046	3.8498
H3	1.0955	1.7651		1.7738	2.6869	2.3964	2.1641	2.5050	3.4862	3.7400	5.5988	6.2369	5.8355	6.1181	4.1372	4.2673	3.8666	4.2699
H4	1.0935	1.7800	1.7738		2.6834	2.9206	2.1494	3.0575	2.7697	2.5310	4.7000	5.4112	4.6373	5.3421	3.4793	4.0556	3.0904	3.7237
O5	2.4267	3.3838	2.6869	2.6834		0.9727	1.4334	2.0818	2.3470	2.5827	4.8659	5.8193	5.0348	4.9566	3.7487	4.0242	4.1384	2.4866
H6	2.5577	3.5594	2.3964	2.9206	0.9727		1.9571	2.3351	3.1996	3.4690	5.7164	6.6178	5.9303	5.8387	4.4841	4.6341	4.7665	3.3912
C7	1.5202	2.1773	2.1641	2.1494	1.4334	1.9571		1.1026	1.5191	2.1324	3.9042	4.7267	4.2335	4.1858	2.5604	2.7597	2.8473	2.1226
H8	2.1515	2.4960	2.5050	3.0575	2.0818	2.3351	1.1026		2.1432	3.0417	4.1602	4.8572	4.7318	4.3265	2.7754	2.5199	3.1738	2.4704
C9	2.5420	2.8498	3.4862	2.7697	2.3470	3.1996	1.5191	2.1432		1.0972	2.5297	3.4858	2.7846	2.7912	1.5252	2.1546	2.1618	1.0962
H10	2.7560	3.1770	3.7400	2.5310	2.5827	3.4690	2.1324	3.0417	1.0972		2.8066	3.8019	2.6157	3.1834	2.1650	3.0666	2.4935	1.7588
C11	4.5561	4.3077	5.5988	4.7000	4.8659	5.7164	3.9042	4.1602	2.5297	2.8066		1.0936	1.0939	1.0938	1.5253	2.1559	2.1506	2.7262
H12	5.2142	4.7588	6.2369	5.4112	5.8193	6.6178	4.7267	4.8572	3.4858	3.8019	1.0936		1.7687	1.7692	2.1776	2.5033	2.4885	3.7437
H13	4.7495	4.5987	5.8355	4.6373	5.0348	5.9303	4.2335	4.7318	2.7846	2.6157	1.0939	1.7687		1.7671	2.1697	3.0707	2.5137	3.0555
H14	5.1309	5.0226	6.1181	5.3421	4.9566	5.8387	4.1858	4.3265	2.7912	3.1834	1.0938	1.7692	1.7671		2.1704	2.5112	3.0664	2.5363
C15	3.1353	2.8698	4.1372	3.4793	3.7487	4.4841	2.5604	2.7754	1.5252	2.1650	1.5253	2.1776	2.1697	2.1704		1.0973	1.0954	2.1569
H16	3.4320	3.0556	4.2673	4.0556	4.0242	4.6341	2.7597	2.5199	2.1546	3.0666	2.1559	2.5033	3.0707	2.5112	1.0973		1.7564	2.5345
H17	2.8477	2.3046	3.8666	3.0904	4.1384	4.7665	2.8473	3.1738	2.1618	2.4935	2.1506	2.4885	2.5137	3.0664	1.0954	1.7564		3.0651
H18	3.4573	3.8498	4.2699	3.7237	2.4866	3.3912	2.1226	2.4704	1.0962	1.7588	2.7262	3.7437	3.0555	2.5363	2.1569	2.5345	3.0651

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	110.460	C1	C7	H8	109.198
C1	C7	C9	113.521	H2	C1	H3	107.520
H2	C1	H4	108.998	H2	C1	C7	111.818
H3	C1	H4	108.251	H3	C1	C7	110.604
H4	C1	C7	109.557	O5	C7	H8	109.665
O5	C7	C9	105.263	H6	O5	C7	107.309
C7	C9	H10	108.100	C7	C9	C15	114.508
C7	C9	H18	107.407	H8	C7	C9	108.630
C9	C15	C11	112.051	C9	C15	H16	109.406
C9	C15	H17	110.079	H10	C9	C15	110.229
H10	C9	H18	106.618	C11	C15	H16	109.500
C11	C15	H17	109.193	H12	C11	H13	107.911
H12	C11	H14	107.958	H12	C11	C15	111.441
H13	C11	H14	107.748	H13	C11	C15	110.787
H14	C11	C15	110.849	C15	C9	H18	109.647
H16	C15	H17	106.452

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=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: MP2=FULL/6-31G*

States and conformations

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