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	-271.917924
Energy at 298.15K	-271.931600
Nuclear repulsion energy	259.717009

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	3969	3674	28.64
2	A	3269	3027	24.91
3	A	3244	3003	34.96
4	A	3235	2995	85.90
5	A	3233	2994	21.68
6	A	3210	2972	22.78
7	A	3201	2963	1.78
8	A	3169	2934	23.86
9	A	3165	2931	44.67
10	A	3160	2926	19.46
11	A	3158	2924	16.43
12	A	3100	2870	44.86
13	A	1614	1494	6.38
14	A	1610	1490	6.26
15	A	1601	1482	6.27
16	A	1597	1479	5.02
17	A	1588	1470	1.58
18	A	1578	1461	0.32
19	A	1544	1429	6.35
20	A	1520	1408	1.51
21	A	1510	1398	5.49
22	A	1499	1388	13.86
23	A	1464	1355	0.05
24	A	1413	1308	19.98
25	A	1395	1292	2.60
26	A	1363	1262	6.57
27	A	1335	1236	39.76
28	A	1255	1162	27.92
29	A	1230	1139	4.65
30	A	1164	1078	10.96
31	A	1137	1053	30.84
32	A	1108	1026	3.68
33	A	1087	1006	0.41
34	A	1046	969	40.59
35	A	989	916	7.86
36	A	914	846	4.42
37	A	828	766	1.51
38	A	816	755	0.16
39	A	525	486	3.41
40	A	502	465	10.42
41	A	419	388	4.35
42	A	334	309	36.78
43	A	312	289	63.01
44	A	253	234	36.51
45	A	231	213	6.04
46	A	198	184	0.54
47	A	116	107	1.53
48	A	102	94	0.08

Unscaled Zero Point Vibrational Energy (zpe) 38155.2 cm^-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 35324.1 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
0.25097	0.06368	0.05539

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	-0.008	0.021	0.218
C2	-1.272	-0.682	-0.245
C3	1.253	-0.720	-0.208
C4	-2.546	-0.013	0.250
C5	2.540	-0.029	0.226
O6	-0.046	1.329	-0.334
H7	-0.025	0.089	1.312
H8	-1.236	-1.718	0.094
H9	-1.263	-0.704	-1.336
H10	1.239	-0.823	-1.293
H11	1.222	-1.727	0.211
H12	-3.428	-0.543	-0.106
H13	-2.583	-0.001	1.339
H14	-2.600	1.014	-0.100
H15	3.413	-0.620	-0.045
H16	2.649	0.942	-0.254
H17	2.565	0.119	1.306
H18	0.615	1.869	0.102

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5183	1.5237	2.5386	2.5492	1.4199	1.0969	2.1329	2.1243	2.1336	2.1376	3.4812	2.8086	2.7933	3.4903	2.8517	2.7961	1.9528
C2	1.5183		2.5256	1.5224	3.8962	2.3565	2.1387	1.0909	1.0907	2.7243	2.7418	2.1653	2.1666	2.1588	4.6889	4.2440	4.2156	3.1911
C3	1.5237	2.5256		3.8919	1.5238	2.4294	2.1444	2.6993	2.7573	1.0905	1.0911	4.6858	4.1986	4.2265	2.1676	2.1709	2.1718	2.6836
C4	2.5386	1.5224	3.8919		5.0869	2.8970	2.7379	2.1561	2.1540	4.1675	4.1399	1.0887	1.0900	1.0860	5.9971	5.3066	5.2215	3.6816
C5	2.5492	3.8962	1.5238	5.0869		2.9747	2.7885	4.1394	4.1663	2.1524	2.1499	5.9998	5.2432	5.2551	1.0880	1.0887	1.0905	2.7061
O6	1.4199	2.3565	2.4294	2.8970	2.9747		2.0618	3.2991	2.5717	2.6841	3.3531	3.8723	3.3174	2.5835	3.9809	2.7243	3.3131	0.9584
H7	1.0969	2.1387	2.1444	2.7379	2.7885	2.0618		2.4933	3.0285	3.0363	2.4625	3.7404	2.5598	3.0790	3.7632	3.2146	2.5906	2.2455
H8	2.1329	1.0909	2.6993	2.1561	4.1394	3.2991	2.4933		1.7532	2.9752	2.4609	2.4947	2.5127	3.0595	4.7787	4.7218	4.3929	4.0361
H9	2.1243	1.0907	2.7573	2.1540	4.1663	2.5717	3.0285	1.7532		2.5050	3.1002	2.4955	3.0648	2.5030	4.8509	4.3797	4.7234	3.4939
H10	2.1336	2.7243	1.0905	4.1675	2.1524	2.6841	3.0363	2.9752	2.5050		1.7545	4.8240	4.7133	4.4200	2.5147	2.4873	3.0666	3.0956
H11	2.1376	2.7418	1.0911	4.1399	2.1499	3.3531	2.4625	2.4609	3.1002	1.7545		4.8086	4.3277	4.7131	2.4675	3.0623	2.5322	3.6478
H12	3.4812	2.1653	4.6858	1.0887	5.9998	3.8723	3.7404	2.4947	2.4955	4.8240	4.8086		1.7595	1.7639	6.8413	6.2580	6.1930	4.7122
H13	2.8086	2.1666	4.1986	1.0900	5.2432	3.3174	2.5598	2.5127	3.0648	4.7133	4.3277	1.7595		1.7612	6.1844	5.5502	5.1500	3.9054
H14	2.7933	2.1588	4.2265	1.0860	5.2551	2.5835	3.0790	3.0595	2.5030	4.4200	4.7131	1.7639	1.7612		6.2307	5.2517	5.4275	3.3324
H15	3.4903	4.6889	2.1676	5.9971	1.0880	3.9809	3.7632	4.7787	4.8509	2.5147	2.4675	6.8413	6.1844	6.2307		1.7517	1.7577	3.7474
H16	2.8517	4.2440	2.1709	5.3066	1.0887	2.7243	3.2146	4.7218	4.3797	2.4873	3.0623	6.2580	5.5502	5.2517	1.7517		1.7661	2.2634
H17	2.7961	4.2156	2.1718	5.2215	1.0905	3.3131	2.5906	4.3929	4.7234	3.0666	2.5322	6.1930	5.1500	5.4275	1.7577	1.7661		2.8837
H18	1.9528	3.1911	2.6836	3.6816	2.7061	0.9584	2.2455	4.0361	3.4939	3.0956	3.6478	4.7122	3.9054	3.3324	3.7474	2.2634	2.8837

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	113.206	C1	C2	H8	108.551
C1	C2	H9	107.894	C1	C3	C5	113.541
C1	C3	H10	108.266	C1	C3	H11	108.535
C1	O6	H18	108.835	C2	C1	C3	112.248
C2	C1	O6	106.597	C2	C1	H7	108.662
C2	C4	H12	110.957	C2	C4	H13	110.982
C2	C4	H14	110.597	C3	C1	O6	111.191
C3	C1	H7	108.736	C3	C5	H15	111.082
C3	C5	H16	111.301	C3	C5	H17	111.269
C4	C2	H8	110.088	C4	C2	H9	109.934
C5	C3	H10	109.728	C5	C3	H11	109.488
O6	C1	H7	109.339	H8	C2	H9	106.950
H10	C3	H11	107.071	H12	C4	H13	107.724
H12	C4	H14	108.399	H13	C4	H14	108.066
H15	C5	H16	107.169	H15	C5	H17	107.570
H16	C5	H17	108.268

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)