CCCBDB calculation results Page

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

Energy calculated at CISD/6-31G

	hartrees
Energy at 0K	-271.609086
Energy at 298.15K	-271.622669
Nuclear repulsion energy	256.830294

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 CISD/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3831	3593	10.43
2	A	3216	3016	24.99
3	A	3189	2990	38.37
4	A	3180	2982	82.77
5	A	3176	2978	40.74
6	A	3154	2958	17.19
7	A	3145	2950	2.57
8	A	3114	2920	21.08
9	A	3108	2915	38.53
10	A	3105	2912	40.93
11	A	3101	2908	14.00
12	A	3056	2866	38.27
13	A	1612	1511	7.91
14	A	1610	1510	6.61
15	A	1600	1501	7.10
16	A	1597	1497	5.46
17	A	1590	1491	2.82
18	A	1581	1482	0.07
19	A	1519	1424	2.87
20	A	1516	1421	9.20
21	A	1502	1409	2.88
22	A	1476	1384	3.44
23	A	1468	1376	5.06
24	A	1403	1315	5.10
25	A	1396	1310	3.86
26	A	1364	1279	1.32
27	A	1323	1240	31.44
28	A	1236	1159	20.59
29	A	1216	1140	2.37
30	A	1154	1083	19.52
31	A	1118	1049	6.30
32	A	1108	1039	21.74
33	A	1086	1018	0.66
34	A	1002	940	58.03
35	A	975	915	14.13
36	A	912	856	5.84
37	A	825	773	0.53
38	A	811	761	2.28
39	A	518	486	4.02
40	A	486	456	10.85
41	A	415	390	4.42
42	A	326	305	20.73
43	A	294	275	105.03
44	A	239	225	51.12
45	A	221	208	8.44
46	A	198	185	1.65
47	A	112	105	2.37
48	A	98	92	0.04

Unscaled Zero Point Vibrational Energy (zpe) 37639.5 cm^-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 35298.3 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 CISD/6-31G

A	B	C
0.24275	0.06242	0.05422

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

Geometric Data calculated at CISD/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	0.006	0.222
C2	-1.284	-0.688	-0.257
C3	1.270	-0.722	-0.222
C4	-2.569	-0.023	0.262
C5	2.568	-0.035	0.239
O6	-0.054	1.358	-0.337
H7	-0.022	0.073	1.321
H8	-1.247	-1.737	0.061
H9	-1.275	-0.679	-1.352
H10	1.256	-0.793	-1.315
H11	1.238	-1.745	0.170
H12	-3.455	-0.543	-0.112
H13	-2.605	-0.043	1.357
H14	-2.611	1.017	-0.063
H15	3.444	-0.615	-0.060
H16	2.665	0.959	-0.207
H17	2.592	0.072	1.329
H18	0.579	1.946	0.095

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5299	1.5359	2.5618	2.5752	1.4634	1.1004	2.1449	2.1347	2.1442	2.1495	3.5071	2.8347	2.8076	3.5182	2.8698	2.8257	2.0313
C2	1.5299		2.5542	1.5372	3.9377	2.3884	2.1587	1.0966	1.0953	2.7534	2.7676	2.1809	2.1829	2.1698	4.7326	4.2791	4.2559	3.2459
C3	1.5359	2.5542		3.9318	1.5392	2.4678	2.1635	2.7285	2.7853	1.0952	1.0963	4.7296	4.2388	4.2559	2.1829	2.1849	2.1873	2.7746
C4	2.5618	1.5372	3.9318		5.1362	2.9309	2.7597	2.1739	2.1701	4.2082	4.1793	1.0938	1.0955	1.0908	6.0505	5.3459	5.2704	3.7171
C5	2.5752	3.9377	1.5392	5.1362		3.0232	2.8082	4.1809	4.2091	2.1703	2.1676	6.0541	5.2916	5.2927	1.0930	1.0938	1.0956	2.8103
O6	1.4634	2.3884	2.4678	2.9309	3.0232		2.0972	3.3404	2.5832	2.7011	3.3990	3.9028	3.3673	2.5943	4.0252	2.7509	3.3804	0.9662
H7	1.1004	2.1587	2.1635	2.7597	2.8082	2.0972		2.5227	3.0464	3.0543	2.4932	3.7708	2.5857	3.0837	3.7936	3.2157	2.6136	2.3185
H8	2.1449	1.0966	2.7285	2.1739	4.1809	3.3404	2.5227		1.7650	3.0082	2.4874	2.5162	2.5284	3.0762	4.8248	4.7588	4.4290	4.1116
H9	2.1347	1.0953	2.7853	2.1701	4.2091	2.5832	3.0464	1.7650		2.5344	3.1260	2.5111	3.0838	2.5149	4.8939	4.4187	4.7654	3.5254
H10	2.1442	2.7534	1.0952	4.2082	2.1703	2.7011	3.0543	3.0082	2.5344		1.7646	4.8686	4.7546	4.4495	2.5289	2.5064	3.0861	3.1540
H11	2.1495	2.7676	1.0963	4.1793	2.1676	3.3990	2.4932	2.4874	3.1260	1.7646		4.8529	4.3671	4.7436	2.4894	3.0812	2.5450	3.7508
H12	3.5071	2.1809	4.7296	1.0938	6.0541	3.9028	3.7708	2.5162	2.5111	4.8686	4.8529		1.7697	1.7749	6.8997	6.3026	6.2465	4.7452
H13	2.8347	2.1829	4.2388	1.0955	5.2916	3.3673	2.5857	2.5284	3.0838	4.7546	4.3671	1.7697		1.7722	6.2387	5.5878	5.1977	3.9612
H14	2.8076	2.1698	4.2559	1.0908	5.2927	2.5943	3.0837	3.0762	2.5149	4.4495	4.7436	1.7749	1.7722		6.2712	5.2784	5.4680	3.3265
H15	3.5182	4.7326	2.1829	6.0505	1.0930	4.0252	3.7936	4.8248	4.8939	2.5289	2.4894	6.8997	6.2387	6.2712		1.7627	1.7684	3.8460
H16	2.8698	4.2791	2.1849	5.3459	1.0938	2.7509	3.2157	4.7588	4.4187	2.5064	3.0812	6.3026	5.5878	5.2784	1.7627		1.7761	2.3273
H17	2.8257	4.2559	2.1873	5.2704	1.0956	3.3804	2.6136	4.4290	4.7654	3.0861	2.5450	6.2465	5.1977	5.4680	1.7684	1.7761		3.0148
H18	2.0313	3.2459	2.7746	3.7171	2.8103	0.9662	2.3185	4.1116	3.5254	3.1540	3.7508	4.7452	3.9612	3.3265	3.8460	2.3273	3.0148

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	113.286	C1	C2	H8	108.374
C1	C2	H9	107.659	C1	C3	C5	113.739
C1	C3	H10	107.989	C1	C3	H11	108.333
C1	O6	H18	111.824	C2	C1	C3	112.839
C2	C1	O6	105.839	C2	C1	H7	109.221
C2	C4	H12	110.851	C2	C4	H13	110.910
C2	C4	H14	110.144	C3	C1	O6	110.702
C3	C1	H7	109.186	C3	C5	H15	110.914
C3	C5	H16	111.027	C3	C5	H17	111.110
C4	C2	H8	110.135	C4	C2	H9	109.908
C5	C3	H10	109.790	C5	C3	H11	109.518
O6	C1	H7	108.950	H8	C2	H9	107.271
H10	C3	H11	107.258	H12	C4	H13	107.871
H12	C4	H14	108.670	H13	C4	H14	108.310
H15	C5	H16	107.418	H15	C5	H17	107.800
H16	C5	H17	108.425

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CISD/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 (3-Pentanol)

using model chemistry: CISD/6-31G

States and conformations

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