CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-50.588966
Energy at 298.15K	-50.602171
HF Energy	-50.011736
Nuclear repulsion energy	144.224132

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3611	3525	6.71
2	A	3082	3008	40.93
3	A	3069	2995	110.89
4	A	3066	2992	55.81
5	A	3061	2988	38.58
6	A	3050	2976	18.39
7	A	3017	2945	6.15
8	A	2978	2907	46.04
9	A	2966	2895	34.26
10	A	2962	2891	22.43
11	A	2958	2887	41.90
12	A	2956	2885	40.44
13	A	1537	1500	7.96
14	A	1529	1492	3.95
15	A	1527	1490	9.51
16	A	1523	1486	1.14
17	A	1518	1481	3.15
18	A	1507	1471	0.80
19	A	1448	1413	6.66
20	A	1444	1409	7.40
21	A	1422	1388	16.46
22	A	1405	1372	9.59
23	A	1375	1342	8.74
24	A	1325	1294	0.33
25	A	1318	1286	2.08
26	A	1290	1259	3.21
27	A	1252	1222	8.24
28	A	1196	1168	25.19
29	A	1131	1104	12.62
30	A	1100	1074	24.18
31	A	1080	1054	20.50
32	A	1032	1007	3.24
33	A	1008	984	2.80
34	A	948	925	15.74
35	A	893	872	36.64
36	A	882	861	4.98
37	A	822	803	3.38
38	A	737	720	1.79
39	A	467	456	12.70
40	A	440	430	1.05
41	A	394	385	13.41
42	A	311	304	0.53
43	A	261	254	141.57
44	A	238	233	11.32
45	A	222	217	6.17
46	A	176	172	2.63
47	A	96	94	0.20
48	A	60	59	1.90

Unscaled Zero Point Vibrational Energy (zpe) 35845.9 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 34985.6 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/CEP-121G

A	B	C
0.22240	0.05548	0.04759

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.554	1.316	0.199
H2	-0.901	2.131	-0.160
H3	-2.583	1.539	-0.134
H4	-1.537	1.297	1.302
O5	-2.032	-1.137	0.103
H6	-2.942	-0.944	-0.222
C7	-1.086	-0.060	-0.349
H8	-1.074	-0.041	-1.458
C9	0.301	-0.514	0.174
H10	0.253	-0.563	1.278
C11	2.872	-0.173	0.119
H12	3.690	0.506	-0.178
H13	2.933	-0.329	1.210
H14	3.033	-1.146	-0.377
C15	1.478	0.416	-0.270
H16	1.430	0.560	-1.368
H17	1.361	1.412	0.198
H18	0.480	-1.538	-0.201

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.1035	1.1049	1.1029	2.5019	2.6860	1.5537	2.1958	2.6062	2.8215	4.6705	5.3195	4.8852	5.2376	3.1969	3.4539	2.9165	3.5275
H2	1.1035		1.7834	1.7989	3.4682	3.6909	2.2065	2.5364	2.9244	3.2645	4.4299	4.8705	4.7575	5.1246	2.9344	3.0595	2.4009	3.9203
H3	1.1049	1.7834		1.7927	2.7428	2.5104	2.2013	2.5556	3.5541	3.8023	5.7236	6.3582	5.9777	6.2298	4.2157	4.3114	3.9607	4.3424
H4	1.1029	1.7989	1.7927		2.7585	3.0525	2.1842	3.1024	2.8165	2.5818	4.7964	5.4903	4.7582	5.4475	3.5124	4.0588	3.1039	3.7900
O5	2.5019	3.4682	2.7428	2.7585		0.9852	1.5035	2.1347	2.4162	2.6329	4.9983	5.9600	5.1513	5.0875	3.8564	4.1266	4.2451	2.5617
H6	2.6860	3.6909	2.5104	3.0525	0.9852		2.0599	2.4154	3.2954	3.5499	5.8750	6.7887	6.0786	5.9801	4.6246	4.7632	4.9237	3.4730
C7	1.5537	2.2065	2.2013	2.1842	1.5035	2.0599		1.1095	1.5504	2.1665	3.9872	4.8122	4.3195	4.2594	2.6086	2.7840	2.9073	2.1583
H8	2.1958	2.5364	2.5556	3.1024	2.1347	2.4154	1.1095		2.1861	3.0858	4.2516	4.9629	4.8231	4.3877	2.8516	2.5765	3.2838	2.4972
C9	2.6062	2.9244	3.5541	2.8165	2.4162	3.2954	1.5504	2.1861		1.1065	2.5941	3.5564	2.8349	2.8574	1.5644	2.1919	2.1983	1.1049
H10	2.8215	3.2645	3.8023	2.5818	2.6329	3.5499	2.1665	3.0858	1.1065		2.8912	3.8833	2.6917	3.2879	2.2041	3.1063	2.5092	1.7859
C11	4.6705	4.4299	5.7236	4.7964	4.9983	5.8750	3.9872	4.2516	2.5941	2.8912		1.1035	1.1044	1.1042	1.5631	2.1971	2.1909	2.7730
H12	5.3195	4.8705	6.3582	5.4903	5.9600	6.7887	4.8122	4.9629	3.5564	3.8833	1.1035		1.7884	1.7889	2.2160	2.5544	2.5270	3.8056
H13	4.8852	4.7575	5.9777	4.7582	5.1513	6.0786	4.3195	4.8231	2.8349	2.6917	1.1044	1.7884		1.7885	2.2061	3.1141	2.5548	3.0777
H14	5.2376	5.1246	6.2298	5.4475	5.0875	5.9801	4.2594	4.3877	2.8574	3.2879	1.1042	1.7889	1.7885		2.2071	2.5418	3.1092	2.5888
C15	3.1969	2.9344	4.2157	3.5124	3.8564	4.6246	2.6086	2.8516	1.5644	2.2041	1.5631	2.2160	2.2061	2.2071		1.1079	1.1059	2.1956
H16	3.4539	3.0595	4.3114	4.0588	4.1266	4.7632	2.7840	2.5765	2.1919	3.1063	2.1971	2.5544	3.1141	2.5418	1.1079		1.7835	2.5820
H17	2.9165	2.4009	3.9607	3.1039	4.2451	4.9237	2.9073	3.2838	2.1983	2.5092	2.1909	2.5270	2.5548	3.1092	1.1059	1.7835		3.1042
H18	3.5275	3.9203	4.3424	3.7900	2.5617	3.4730	2.1583	2.4972	1.1049	1.7859	2.7730	3.8056	3.0777	2.5888	2.1956	2.5820	3.1042

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	109.831	C1	C7	H8	109.952
C1	C7	C9	114.196	H2	C1	H3	107.720
H2	C1	H4	109.238	H2	C1	C7	111.149
H3	C1	H4	108.580	H3	C1	C7	110.659
H4	C1	C7	109.437	O5	C7	H8	108.620
O5	C7	C9	104.580	H6	O5	C7	109.974
C7	C9	H10	108.093	C7	C9	C15	113.750
C7	C9	H18	107.555	H8	C7	C9	109.425
C9	C15	C11	112.089	C9	C15	H16	109.023
C9	C15	H17	109.627	H10	C9	C15	110.046
H10	C9	H18	107.723	C11	C15	H16	109.503
C11	C15	H17	109.143	H12	C11	H13	108.199
H12	C11	H14	108.251	H12	C11	C15	111.240
H13	C11	H14	108.150	H13	C11	C15	110.407
H14	C11	C15	110.493	C15	C9	H18	109.474
H16	C15	H17	107.339

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/CEP-121G

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/CEP-121G

States and conformations

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