CCCBDB calculation results Page

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

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-271.669485
Energy at 298.15K	-271.682675
Nuclear repulsion energy	253.326289

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3653	3519	7.50
2	A	3145	3029	34.48
3	A	3123	3008	46.81
4	A	3116	3001	115.81
5	A	3114	2999	24.30
6	A	3094	2980	15.62
7	A	3086	2972	1.57
8	A	3034	2922	58.10
9	A	3027	2915	4.08
10	A	3019	2907	45.62
11	A	3014	2903	41.15
12	A	3004	2894	41.41
13	A	1554	1497	8.58
14	A	1552	1494	7.53
15	A	1540	1484	6.55
16	A	1538	1481	8.68
17	A	1517	1461	6.64
18	A	1504	1449	0.14
19	A	1456	1402	5.35
20	A	1454	1401	13.47
21	A	1438	1385	1.51
22	A	1418	1366	0.17
23	A	1408	1356	7.52
24	A	1345	1295	2.24
25	A	1330	1281	2.14
26	A	1306	1258	1.19
27	A	1269	1222	25.49
28	A	1188	1144	15.14
29	A	1157	1115	1.12
30	A	1112	1071	19.93
31	A	1075	1035	3.82
32	A	1062	1023	16.33
33	A	1044	1006	1.23
34	A	941	907	24.26
35	A	930	895	54.93
36	A	878	845	7.59
37	A	801	771	0.58
38	A	769	741	3.82
39	A	488	470	3.04
40	A	461	444	10.80
41	A	391	376	3.42
42	A	305	294	14.85
43	A	269	259	100.24
44	A	221	213	63.00
45	A	204	197	1.76
46	A	184	177	1.02
47	A	90	87	3.72
48	A	86	83	0.21

Unscaled Zero Point Vibrational Energy (zpe) 36356.1 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 35014.5 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/LANL2DZ

A	B	C
0.23300	0.06093	0.05297

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	-0.000	0.218
C2	-1.304	-0.675	-0.299
C3	1.282	-0.742	-0.225
C4	-2.597	-0.038	0.296
C5	2.593	-0.043	0.256
O6	-0.044	1.391	-0.346
H7	-0.037	0.067	1.329
H8	-1.260	-1.754	-0.048
H9	-1.310	-0.581	-1.402
H10	1.277	-0.813	-1.330
H11	1.242	-1.773	0.183
H12	-3.499	-0.524	-0.116
H13	-2.618	-0.153	1.397
H14	-2.630	1.037	0.055
H15	3.477	-0.659	0.011
H16	2.724	0.937	-0.238
H17	2.578	0.112	1.352
H18	0.623	1.961	0.101

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5480	1.5551	2.5877	2.6043	1.5016	1.1133	2.1697	2.1570	2.1716	2.1706	3.5440	2.8658	2.8223	3.5552	2.9257	2.8277	2.0642
C2	1.5480		2.5882	1.5594	3.9869	2.4203	2.1924	1.1086	1.1071	2.7830	2.8141	2.2083	2.2081	2.1943	4.7912	4.3383	4.2909	3.2897
C3	1.5551	2.5882		3.9768	1.5615	2.5151	2.1936	2.7421	2.8517	1.1073	1.1089	4.7880	4.2650	4.3071	2.2090	2.2125	2.2123	2.8014
C4	2.5877	1.5594	3.9768		5.1900	2.9949	2.7618	2.2019	2.1993	4.2725	4.2140	1.1053	1.1066	1.1023	6.1121	5.4351	5.2829	3.7948
C5	2.6043	3.9869	1.5615	5.1900		3.0621	2.8430	4.2268	4.2749	2.1999	2.1958	6.1230	5.3358	5.3377	1.1045	1.1052	1.1071	2.8147
O6	1.5016	2.4203	2.5151	2.9949	3.0621		2.1349	3.3849	2.5708	2.7519	3.4559	3.9571	3.4708	2.6405	4.0901	2.8069	3.3754	0.9849
H7	1.1133	2.1924	2.1936	2.7618	2.8430	2.1349		2.5897	3.0824	3.0942	2.5171	3.7981	2.5911	3.0475	3.8230	3.2915	2.6153	2.3515
H8	2.1697	1.1086	2.7421	2.2019	4.2268	3.3849	2.5897		1.7923	2.9948	2.5128	2.5557	2.5479	3.1105	4.8626	4.8108	4.4908	4.1675
H9	2.1570	1.1071	2.8517	2.1993	4.2749	2.5708	3.0824	1.7923		2.5987	3.2318	2.5399	3.1193	2.5465	4.9920	4.4641	4.8147	3.5301
H10	2.1716	2.7830	1.1073	4.2725	2.1999	2.7519	3.0942	2.9948	2.5987		1.7918	4.9371	4.8006	4.5396	2.5809	2.5187	3.1209	3.1892
H11	2.1706	2.8141	1.1089	4.2140	2.1958	3.4559	2.5171	2.5128	3.2318	1.7918		4.9123	4.3586	4.7858	2.5033	3.1163	2.5889	3.7854
H12	3.5440	2.2083	4.7880	1.1053	6.1230	3.9571	3.7981	2.5557	2.5399	4.9371	4.9123		1.7900	1.7949	6.9791	6.3933	6.2842	4.8185
H13	2.8658	2.2081	4.2650	1.1066	5.3358	3.4708	2.5911	2.5479	3.1193	4.8006	4.3586	1.7900		1.7939	6.2712	5.6916	5.2025	4.0809
H14	2.8223	2.1943	4.3071	1.1023	5.3377	2.6405	3.0475	3.1105	2.5465	4.5396	4.7858	1.7949	1.7939		6.3384	5.3626	5.4460	3.3822
H15	3.5552	4.7912	2.2090	6.1121	1.1045	4.0901	3.8230	4.8626	4.9920	2.5809	2.5033	6.9791	6.2712	6.3384		1.7817	1.7893	3.8750
H16	2.9257	4.3383	2.2125	5.4351	1.1052	2.8069	3.2915	4.8108	4.4641	2.5187	3.1163	6.3933	5.6916	5.3626	1.7817		1.7974	2.3615
H17	2.8277	4.2909	2.2123	5.2829	1.1071	3.3754	2.6153	4.4908	4.8147	3.1209	2.5889	6.2842	5.2025	5.4460	1.7893	1.7974		2.9671
H18	2.0642	3.2897	2.8014	3.7948	2.8147	0.9849	2.3515	4.1675	3.5301	3.1892	3.7854	4.8185	4.0809	3.3822	3.8750	2.3615	2.9671

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	112.766	C1	C2	H8	108.383
C1	C2	H9	107.501	C1	C3	C5	113.359
C1	C3	H10	108.127	C1	C3	H11	107.966
C1	O6	H18	110.504	C2	C1	C3	113.041
C2	C1	O6	105.044	C2	C1	H7	109.859
C2	C4	H12	110.785	C2	C4	H13	110.690
C2	C4	H14	109.860	C3	C1	O6	110.724
C3	C1	H7	109.470	C3	C5	H15	110.742
C3	C5	H16	110.977	C3	C5	H17	110.846
C4	C2	H8	110.093	C4	C2	H9	109.970
C5	C3	H10	109.864	C5	C3	H11	109.460
O6	C1	H7	108.550	H8	C2	H9	107.978
H10	C3	H11	107.904	H12	C4	H13	108.045
H12	C4	H14	108.790	H13	C4	H14	108.606
H15	C5	H16	107.473	H15	C5	H17	108.004
H16	C5	H17	108.678

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

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