CCCBDB calculation results Page

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

Energy calculated at QCISD/3-21G

	hartrees
Energy at 0K	-270.332910
Energy at 298.15K	-270.346328
Nuclear repulsion energy	255.972348

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 QCISD/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3493	3385	1.53
2	A	3130	3034	16.54
3	A	3101	3006	36.48
4	A	3091	2996	61.22
5	A	3087	2992	22.17
6	A	3074	2979	5.83
7	A	3067	2973	4.50
8	A	3035	2942	30.77
9	A	3030	2936	0.52
10	A	3025	2932	26.92
11	A	3021	2928	21.13
12	A	2974	2882	30.29
13	A	1593	1544	5.04
14	A	1592	1543	5.79
15	A	1579	1530	6.45
16	A	1575	1526	5.29
17	A	1557	1509	4.47
18	A	1549	1501	0.14
19	A	1470	1424	4.94
20	A	1463	1418	12.31
21	A	1445	1400	2.74
22	A	1424	1380	5.31
23	A	1416	1372	2.78
24	A	1372	1330	7.72
25	A	1358	1317	1.74
26	A	1334	1293	0.62
27	A	1291	1252	26.35
28	A	1185	1149	15.27
29	A	1170	1134	1.40
30	A	1120	1085	14.17
31	A	1077	1044	8.11
32	A	1032	1000	9.07
33	A	1025	993	12.20
34	A	958	929	39.69
35	A	919	890	8.60
36	A	881	854	5.99
37	A	797	772	1.84
38	A	779	755	0.87
39	A	498	482	2.82
40	A	449	436	10.54
41	A	406	393	10.06
42	A	338	328	19.12
43	A	289	280	28.90
44	A	241	234	14.92
45	A	217	210	37.27
46	A	179	174	32.30
47	A	124	120	1.76
48	A	89	86	3.54

Unscaled Zero Point Vibrational Energy (zpe) 36459.4 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 35336.4 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 QCISD/3-21G

A	B	C
0.24243	0.06264	0.05427

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

Geometric Data calculated at QCISD/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.023	0.252
C2	-1.289	-0.728	-0.236
C3	1.281	-0.758	-0.193
C4	-2.562	0.027	0.235
C5	2.565	0.022	0.206
O6	-0.058	1.328	-0.354
H7	-0.026	0.047	1.356
H8	-1.290	-1.767	0.127
H9	-1.253	-0.746	-1.336
H10	1.243	-0.868	-1.287
H11	1.290	-1.763	0.257
H12	-3.470	-0.420	-0.194
H13	-2.643	-0.003	1.332
H14	-2.479	1.072	-0.086
H15	3.468	-0.505	-0.130
H16	2.547	1.014	-0.267
H17	2.621	0.147	1.298
H18	0.521	1.926	0.187

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5427	1.5478	2.5560	2.5721	1.4824	1.1058	2.1685	2.1445	2.1549	2.1692	3.5147	2.8489	2.7251	3.5289	2.8046	2.8332	2.0201
C2	1.5427		2.5707	1.5529	3.9509	2.3994	2.1748	1.1008	1.1005	2.7447	2.8220	2.2031	2.1948	2.1625	4.7638	4.2129	4.2905	3.2398
C3	1.5478	2.5707		3.9455	1.5539	2.4844	2.1801	2.7804	2.7803	1.1003	1.1008	4.7632	4.2767	4.1829	2.2027	2.1786	2.1994	2.8148
C4	2.5560	1.5529	3.9455		5.1268	2.8828	2.7729	2.2015	2.1855	4.1943	4.2470	1.0992	1.1010	1.0959	6.0647	5.2276	5.2923	3.6211
C5	2.5721	3.9509	1.5539	5.1268		2.9832	2.8345	4.2502	4.1885	2.1834	2.1940	6.0642	5.3280	5.1600	1.0987	1.0987	1.1012	2.7931
O6	1.4824	2.3994	2.4844	2.8828	2.9832		2.1374	3.3660	2.5873	2.7179	3.4270	3.8373	3.3614	2.4492	3.9811	2.6255	3.3622	0.9925
H7	1.1058	2.1748	2.1801	2.7729	2.8345	2.1374		2.5287	3.0626	3.0707	2.4922	3.8056	2.6174	3.0243	3.8368	3.1921	2.6494	2.2795
H8	2.1685	1.1008	2.7804	2.2015	4.2502	3.3660	2.5287		1.7848	3.0368	2.5828	2.5828	2.5280	3.0848	4.9294	4.7548	4.5087	4.1130
H9	2.1445	1.1005	2.7803	2.1855	4.1885	2.5873	3.0626	1.7848		2.4996	3.1682	2.5149	3.0985	2.5235	4.8792	4.3220	4.7693	3.5502
H10	2.1549	2.7447	1.1003	4.1943	2.1834	2.7179	3.0707	3.0368	2.4996		1.7847	4.8587	4.7649	4.3655	2.5345	2.5063	3.1005	3.2402
H11	2.1692	2.8220	1.1008	4.2470	2.1940	3.4270	2.4922	2.5828	3.1682	1.7847		4.9660	4.4401	4.7279	2.5451	3.0924	2.5504	3.7682
H12	3.5147	2.2031	4.7632	1.0992	6.0642	3.8373	3.8056	2.5828	2.5149	4.8587	4.9660		1.7853	1.7941	6.9393	6.1860	6.2968	4.6450
H13	2.8489	2.1948	4.2767	1.1010	5.3280	3.3614	2.6174	2.5280	3.0985	4.7649	4.4401	1.7853		1.7870	6.3035	5.5251	5.2660	3.8784
H14	2.7251	2.1625	4.1829	1.0959	5.1600	2.4492	3.0243	3.0848	2.5235	4.3655	4.7279	1.7941	1.7870		6.1530	5.0296	5.3647	3.1311
H15	3.5289	4.7638	2.2027	6.0647	1.0987	3.9811	3.8368	4.9294	4.8792	2.5345	2.5451	6.9393	6.3035	6.1530		1.7818	1.7841	3.8337
H16	2.8046	4.2129	2.1786	5.2276	1.0987	2.6255	3.1921	4.7548	4.3220	2.5063	3.0924	6.1860	5.5251	5.0296	1.7818		1.7909	2.2679
H17	2.8332	4.2905	2.1994	5.2923	1.1012	3.3622	2.6494	4.5087	4.7693	3.1005	2.5504	6.2968	5.2660	5.3647	1.7841	1.7909		2.9679
H18	2.0201	3.2398	2.8148	3.6211	2.7931	0.9925	2.2795	4.1130	3.5502	3.2402	3.7682	4.6450	3.8784	3.1311	3.8337	2.2679	2.9679

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	111.316	C1	C2	H8	109.089
C1	C2	H9	107.271	C1	C3	C5	112.045
C1	C3	H10	107.731	C1	C3	H11	108.800
C1	O6	H18	107.773	C2	C1	C3	112.570
C2	C1	O6	104.946	C2	C1	H7	109.286
C2	C4	H12	111.192	C2	C4	H13	110.428
C2	C4	H14	108.213	C3	C1	O6	110.123
C3	C1	H7	109.350	C3	C5	H15	111.119
C3	C5	H16	109.223	C3	C5	H17	110.704
C4	C2	H8	110.966	C4	C2	H9	109.731
C5	C3	H10	109.510	C5	C3	H11	110.303
O6	C1	H7	110.499	H8	C2	H9	108.351
H10	C3	H11	108.349	H12	C4	H13	108.480
H12	C4	H14	109.638	H13	C4	H14	108.860
H15	C5	H16	108.360	H15	C5	H17	108.387
H16	C5	H17	108.990

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/3-21G

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: QCISD/3-21G

States and conformations

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