CCCBDB calculation results Page

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

Energy calculated at CCD/6-31G*

	hartrees
Energy at 0K	-272.083364
Energy at 298.15K	-272.096883
Nuclear repulsion energy	258.435536

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 CCD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3802	3598	16.23
2	A	3181	3011	20.76
3	A	3157	2988	29.30
4	A	3148	2980	65.30
5	A	3147	2979	21.70
6	A	3121	2954	24.62
7	A	3112	2946	1.24
8	A	3077	2913	20.88
9	A	3075	2910	46.07
10	A	3070	2906	21.39
11	A	3068	2904	3.62
12	A	3002	2841	41.92
13	A	1567	1483	6.69
14	A	1562	1479	6.48
15	A	1554	1471	6.45
16	A	1550	1467	5.12
17	A	1541	1459	2.02
18	A	1532	1450	0.22
19	A	1496	1416	7.54
20	A	1471	1392	1.72
21	A	1462	1383	5.94
22	A	1449	1372	12.22
23	A	1417	1341	0.10
24	A	1371	1298	19.72
25	A	1351	1278	2.19
26	A	1322	1251	6.77
27	A	1299	1230	31.65
28	A	1216	1151	23.76
29	A	1195	1131	3.45
30	A	1135	1074	9.94
31	A	1108	1049	25.03
32	A	1076	1018	3.20
33	A	1059	1002	0.57
34	A	1013	959	41.45
35	A	966	914	8.08
36	A	890	842	4.53
37	A	803	760	1.60
38	A	793	751	0.18
39	A	511	484	3.17
40	A	488	462	10.11
41	A	410	388	4.83
42	A	331	313	45.88
43	A	305	289	50.11
44	A	246	233	33.76
45	A	224	212	5.34
46	A	193	183	0.44
47	A	112	106	1.74
48	A	99	94	0.08

Unscaled Zero Point Vibrational Energy (zpe) 37038.9 cm^-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 35057.3 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 CCD/6-31G*

A	B	C
0.24830	0.06321	0.05496

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

Geometric Data calculated at CCD/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	0.017	0.221
C2	-1.277	-0.686	-0.246
C3	1.259	-0.724	-0.208
C4	-2.555	-0.011	0.250
C5	2.549	-0.026	0.225
O6	-0.049	1.336	-0.336
H7	-0.026	0.084	1.325
H8	-1.243	-1.731	0.094
H9	-1.264	-0.706	-1.345
H10	1.241	-0.827	-1.301
H11	1.229	-1.739	0.213
H12	-3.445	-0.542	-0.108
H13	-2.591	0.002	1.347
H14	-2.603	1.023	-0.104
H15	3.429	-0.619	-0.047
H16	2.653	0.951	-0.261
H17	2.573	0.125	1.313
H18	0.629	1.869	0.107

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5238	1.5292	2.5473	2.5578	1.4322	1.1060	2.1433	2.1333	2.1422	2.1484	3.4973	2.8173	2.8017	3.5062	2.8614	2.8047	1.9618
C2	1.5238		2.5365	1.5283	3.9112	2.3673	2.1507	1.0992	1.0990	2.7335	2.7570	2.1768	2.1763	2.1678	4.7111	4.2576	4.2319	3.2070
C3	1.5292	2.5365		3.9071	1.5296	2.4435	2.1566	2.7133	2.7674	1.0987	1.0994	4.7082	4.2147	4.2398	2.1790	2.1803	2.1816	2.6868
C4	2.5473	1.5283	3.9071		5.1045	2.9046	2.7502	2.1692	2.1663	4.1809	4.1607	1.0965	1.0978	1.0938	6.0228	5.3209	5.2389	3.7003
C5	2.5578	3.9112	1.5296	5.1045		2.9868	2.8018	4.1594	4.1795	2.1646	2.1629	6.0254	5.2608	5.2680	1.0958	1.0966	1.0983	2.7003
O6	1.4322	2.3673	2.4435	2.9046	2.9868		2.0800	3.3186	2.5813	2.6970	3.3752	3.8872	3.3272	2.5831	4.0007	2.7304	3.3258	0.9696
H7	1.1060	2.1507	2.1566	2.7502	2.8018	2.0800		2.5074	3.0468	3.0544	2.4766	3.7598	2.5664	3.0929	3.7832	3.2314	2.5988	2.2580
H8	2.1433	1.0992	2.7133	2.1692	4.1594	3.3186	2.5074		1.7665	2.9883	2.4747	2.5104	2.5277	3.0779	4.8045	4.7430	4.4143	4.0570
H9	2.1333	1.0990	2.7674	2.1663	4.1795	2.5813	3.0468	1.7665		2.5079	3.1162	2.5121	3.0831	2.5143	4.8703	4.3893	4.7408	3.5102
H10	2.1422	2.7335	1.0987	4.1809	2.1646	2.6970	3.0544	2.9883	2.5079		1.7680	4.8431	4.7306	4.4304	2.5314	2.4984	3.0849	3.1026
H11	2.1484	2.7570	1.0994	4.1607	2.1629	3.3752	2.4766	2.4747	3.1162	1.7680		4.8354	4.3485	4.7346	2.4827	3.0810	2.5475	3.6593
H12	3.4973	2.1768	4.7082	1.0965	6.0254	3.8872	3.7598	2.5104	2.5121	4.8431	4.8354		1.7731	1.7778	6.8749	6.2799	6.2191	4.7388
H13	2.8173	2.1763	4.2147	1.0978	5.2608	3.3272	2.5664	2.5277	3.0831	4.7306	4.3485	1.7731		1.7742	6.2105	5.5661	5.1650	3.9227
H14	2.8017	2.1678	4.2398	1.0938	5.2680	2.5831	3.0929	3.0779	2.5143	4.4304	4.7346	1.7778	1.7742		6.2520	5.2586	5.4408	3.3472
H15	3.5062	4.7111	2.1790	6.0228	1.0958	4.0007	3.7832	4.8045	4.8703	2.5314	2.4827	6.8749	6.2105	6.2520		1.7650	1.7712	3.7492
H16	2.8614	4.2576	2.1803	5.3209	1.0966	2.7304	3.2314	4.7430	4.3893	2.4984	3.0810	6.2799	5.5661	5.2586	1.7650		1.7795	2.2525
H17	2.8047	4.2319	2.1816	5.2389	1.0983	3.3258	2.5988	4.4143	4.7408	3.0849	2.5475	6.2191	5.1650	5.4408	1.7712	1.7795		2.8767
H18	1.9618	3.2070	2.6868	3.7003	2.7003	0.9696	2.2580	4.0570	3.5102	3.1026	3.6593	4.7388	3.9227	3.3472	3.7492	2.2525	2.8767

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	113.153	C1	C2	H8	108.515
C1	C2	H9	107.752	C1	C3	C5	113.484
C1	C3	H10	108.096	C1	C3	H11	108.527
C1	O6	H18	107.980	C2	C1	C3	112.371
C2	C1	O6	106.377	C2	C1	H7	108.695
C2	C4	H12	110.993	C2	C4	H13	110.876
C2	C4	H14	110.435	C3	C1	O6	111.155
C3	C1	H7	108.781	C3	C5	H15	111.107
C3	C5	H16	111.173	C3	C5	H17	111.171
C4	C2	H8	110.230	C4	C2	H9	110.011
C5	C3	H10	109.805	C5	C3	H11	109.628
O6	C1	H7	109.392	H8	C2	H9	106.957
H10	C3	H11	107.090	H12	C4	H13	107.812
H12	C4	H14	108.514	H13	C4	H14	108.106
H15	C5	H16	107.231	H15	C5	H17	107.648
H16	C5	H17	108.341

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCD/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: CCD/6-31G*

States and conformations

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