CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-272.243552
Energy at 298.15K	-272.257107
HF Energy	-271.236991
Nuclear repulsion energy	255.378664

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3835	3632	11.67
2	A	3180	3012	21.54
3	A	3167	3000	46.98
4	A	3166	2998	39.94
5	A	3156	2989	29.35
6	A	3139	2973	27.72
7	A	3118	2953	0.23
8	A	3080	2917	59.07
9	A	3076	2914	16.85
10	A	3073	2910	17.76
11	A	3070	2908	2.54
12	A	3024	2864	49.27
13	A	1549	1467	10.90
14	A	1542	1461	3.52
15	A	1541	1459	14.01
16	A	1537	1455	1.60
17	A	1533	1452	3.40
18	A	1521	1440	1.26
19	A	1464	1387	16.80
20	A	1450	1373	12.88
21	A	1446	1369	20.54
22	A	1420	1345	10.28
23	A	1404	1330	1.96
24	A	1359	1287	1.34
25	A	1331	1261	28.02
26	A	1316	1247	2.81
27	A	1271	1204	15.40
28	A	1213	1149	14.23
29	A	1175	1113	29.88
30	A	1135	1075	31.74
31	A	1123	1064	19.22
32	A	1078	1021	3.51
33	A	1030	976	3.73
34	A	992	940	8.55
35	A	938	889	20.48
36	A	894	847	0.76
37	A	859	814	0.14
38	A	754	714	3.43
39	A	502	475	10.95
40	A	461	437	1.53
41	A	425	402	11.85
42	A	331	313	0.31
43	A	311	295	127.12
44	A	270	256	4.88
45	A	251	238	2.59
46	A	188	178	1.91
47	A	112	106	0.06
48	A	80	76	0.77

Unscaled Zero Point Vibrational Energy (zpe) 36945.0 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 34990.6 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=FULL/6-311G*

A	B	C
0.23442	0.05833	0.05010

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.508	1.289	0.197
H2	-0.854	2.092	-0.152
H3	-2.523	1.526	-0.137
H4	-1.504	1.275	1.290
O5	-1.978	-1.086	0.091
H6	-2.858	-0.841	-0.208
C7	-1.073	-0.069	-0.334
H8	-1.049	-0.033	-1.435
C9	0.293	-0.503	0.166
H10	0.249	-0.571	1.260
C11	2.801	-0.167	0.122
H12	3.616	0.499	-0.174
H13	2.868	-0.319	1.202
H14	2.966	-1.133	-0.361
C15	1.440	0.408	-0.261
H16	1.399	0.562	-1.346
H17	1.324	1.395	0.198
H18	0.469	-1.519	-0.204

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0921	1.0948	1.0930	2.4238	2.5548	1.5210	2.1497	2.5407	2.7705	4.5486	5.1972	4.7693	5.1177	3.1101	3.3697	2.8337	3.4572
H2	1.0921		1.7623	1.7797	3.3797	3.5529	2.1793	2.4902	2.8551	3.2098	4.3058	4.7457	4.6374	5.0041	2.8480	2.9740	2.3138	3.8462
H3	1.0948	1.7623		1.7708	2.6780	2.3918	2.1639	2.5075	3.4840	3.7458	5.5928	6.2244	5.8537	6.1032	4.1194	4.2156	3.8640	4.2692
H4	1.0930	1.7797	1.7708		2.6905	2.9251	2.1512	3.0566	2.7669	2.5465	4.6884	5.3817	4.6553	5.3394	3.4388	3.9855	3.0344	3.7328
O5	2.4238	3.3797	2.6780	2.6905		0.9614	1.4261	2.0734	2.3457	2.5665	4.8665	5.8197	5.0307	4.9640	3.7465	4.0223	4.1317	2.5017
H6	2.5548	3.5529	2.3918	2.9251	0.9614		1.9490	2.3305	3.1913	3.4464	5.7088	6.6112	5.9206	5.8330	4.4762	4.6241	4.7601	3.3951
C7	1.5210	2.1793	2.1639	2.1512	1.4261	1.9490		1.1020	1.5183	2.1305	3.9023	4.7260	4.2378	4.1770	2.5590	2.7444	2.8588	2.1209
H8	2.1497	2.4902	2.5075	3.0566	2.0734	2.3305	1.1020		2.1413	3.0388	4.1551	4.8615	4.7310	4.2991	2.7870	2.5203	3.2153	2.4548
C9	2.5407	2.8551	3.4840	2.7669	2.3457	3.1913	1.5183	2.1413		1.0968	2.5308	3.4870	2.7820	2.7960	1.5256	2.1545	2.1603	1.0956
H10	2.7705	3.2098	3.7458	2.5465	2.5665	3.4464	2.1305	3.0388	1.0968		2.8240	3.8131	2.6327	3.2133	2.1661	3.0656	2.4806	1.7577
C11	4.5486	4.3058	5.5928	4.6884	4.8665	5.7088	3.9023	4.1551	2.5308	2.8240		1.0928	1.0933	1.0931	1.5264	2.1570	2.1511	2.7157
H12	5.1972	4.7457	6.2244	5.3817	5.8197	6.6112	4.7260	4.8615	3.4870	3.8131	1.0928		1.7667	1.7671	2.1796	2.5089	2.4887	3.7386
H13	4.7693	4.6374	5.8537	4.6553	5.0307	5.9206	4.2378	4.7310	2.7820	2.6327	1.0933	1.7667		1.7654	2.1704	3.0710	2.5165	3.0293
H14	5.1177	5.0041	6.1032	5.3394	4.9640	5.8330	4.1770	4.2991	2.7960	3.2133	1.0931	1.7671	1.7654		2.1715	2.5102	3.0663	2.5313
C15	3.1101	2.8480	4.1194	3.4388	3.7465	4.4762	2.5590	2.7870	1.5256	2.1661	1.5264	2.1796	2.1704	2.1715		1.0968	1.0946	2.1588
H16	3.3697	2.9740	4.2156	3.9855	4.0223	4.6241	2.7444	2.5203	2.1545	3.0656	2.1570	2.5089	3.0710	2.5102	1.0968		1.7562	2.5491
H17	2.8337	2.3138	3.8640	3.0344	4.1317	4.7601	2.8588	3.2153	2.1603	2.4806	2.1511	2.4887	2.5165	3.0663	1.0946	1.7562		3.0638
H18	3.4572	3.8462	4.2692	3.7328	2.5017	3.3951	2.1209	2.4548	1.0956	1.7577	2.7157	3.7386	3.0293	2.5313	2.1588	2.5491	3.0638

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	110.619	C1	C7	H8	109.030
C1	C7	C9	113.422	H2	C1	H3	107.381
H2	C1	H4	109.065	H2	C1	C7	111.975
H3	C1	H4	108.068	H3	C1	C7	110.574
H4	C1	C7	109.671	O5	C7	H8	109.530
O5	C7	C9	105.580	H6	O5	C7	107.850
C7	C9	H10	108.030	C7	C9	C15	114.425
C7	C9	H18	107.352	H8	C7	C9	108.562
C9	C15	C11	112.036	C9	C15	H16	109.398
C9	C15	H17	109.985	H10	C9	C15	110.307
H10	C9	H18	106.589	C11	C15	H16	109.537
C11	C15	H17	109.205	H12	C11	H13	107.839
H12	C11	H14	107.884	H12	C11	C15	111.567
H13	C11	H14	107.693	H13	C11	C15	110.802
H14	C11	C15	110.898	C15	C9	H18	109.805
H16	C15	H17	106.527

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

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