CCCBDB calculation results Page

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

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-272.193838
Energy at 298.15K	-272.207276
Nuclear repulsion energy	257.689427

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3895	3726	23.26
2	A	3174	3037	22.11
3	A	3152	3016	29.14
4	A	3145	3009	54.94
5	A	3143	3007	37.94
6	A	3118	2983	23.86
7	A	3110	2975	0.72
8	A	3070	2937	23.77
9	A	3066	2933	41.59
10	A	3062	2930	7.28
11	A	3059	2926	32.51
12	A	2990	2861	48.65
13	A	1513	1447	5.37
14	A	1512	1446	5.15
15	A	1501	1436	6.38
16	A	1497	1432	4.72
17	A	1485	1421	1.83
18	A	1477	1413	2.24
19	A	1467	1404	4.38
20	A	1430	1368	2.12
21	A	1420	1358	8.58
22	A	1414	1353	4.97
23	A	1378	1318	0.15
24	A	1344	1286	24.05
25	A	1314	1257	4.41
26	A	1291	1235	11.06
27	A	1272	1217	21.42
28	A	1202	1150	26.14
29	A	1171	1120	3.33
30	A	1119	1071	7.94
31	A	1098	1051	19.59
32	A	1054	1008	0.69
33	A	1037	992	1.59
34	A	1001	957	35.88
35	A	953	912	6.40
36	A	870	833	2.91
37	A	791	757	1.38
38	A	776	743	0.14
39	A	500	478	3.41
40	A	483	462	7.67
41	A	402	384	2.74
42	A	314	300	3.34
43	A	290	278	64.61
44	A	243	233	40.49
45	A	225	216	7.20
46	A	190	182	0.47
47	A	104	100	2.37
48	A	96	92	0.04

Unscaled Zero Point Vibrational Energy (zpe) 36608.3 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 35023.1 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 CCD/cc-pVDZ

A	B	C
0.24703	0.06284	0.05470

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

Geometric Data calculated at CCD/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	0.022	0.217
C2	-1.281	-0.689	-0.248
C3	1.263	-0.725	-0.211
C4	-2.561	-0.010	0.254
C5	2.555	-0.026	0.231
O6	-0.051	1.336	-0.339
H7	-0.025	0.082	1.329
H8	-1.244	-1.740	0.096
H9	-1.273	-0.709	-1.355
H10	1.251	-0.827	-1.314
H11	1.231	-1.747	0.212
H12	-3.461	-0.533	-0.116
H13	-2.600	-0.012	1.360
H14	-2.599	1.037	-0.086
H15	3.446	-0.609	-0.060
H16	2.650	0.971	-0.237
H17	2.583	0.105	1.329
H18	0.633	1.854	0.099

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5300	1.5354	2.5534	2.5640	1.4270	1.1144	2.1553	2.1462	2.1559	2.1601	3.5127	2.8328	2.7988	3.5225	2.8588	2.8207	1.9446
C2	1.5300		2.5444	1.5333	3.9224	2.3708	2.1583	1.1066	1.1073	2.7504	2.7641	2.1893	2.1869	2.1776	4.7316	4.2670	4.2477	3.2017
C3	1.5354	2.5444		3.9181	1.5345	2.4473	2.1644	2.7217	2.7824	1.1069	1.1070	4.7286	4.2306	4.2467	2.1916	2.1911	2.1917	2.6730
C4	2.5534	1.5333	3.9181		5.1165	2.9097	2.7558	2.1796	2.1764	4.2019	4.1708	1.1043	1.1062	1.1025	6.0453	5.3256	5.2559	3.7021
C5	2.5640	3.9224	1.5345	5.1165		2.9952	2.8067	4.1699	4.2003	2.1745	2.1722	6.0474	5.2773	5.2721	1.1038	1.1053	1.1067	2.6919
O6	1.4270	2.3708	2.4473	2.9097	2.9952		2.0870	3.3274	2.5906	2.7059	3.3840	3.8948	3.3467	2.5778	4.0113	2.7274	3.3517	0.9635
H7	1.1144	2.1583	2.1644	2.7558	2.8067	2.0870		2.5147	3.0643	3.0724	2.4844	3.7776	2.5764	3.0886	3.8024	3.2251	2.6077	2.2555
H8	2.1553	1.1066	2.7217	2.1796	4.1699	3.3274	2.5147		1.7800	3.0073	2.4771	2.5331	2.5339	3.0954	4.8268	4.7561	4.4228	4.0545
H9	2.1462	1.1073	2.7824	2.1764	4.2003	2.5906	3.0643	1.7800		2.5275	3.1310	2.5199	3.1009	2.5331	4.8953	4.4123	4.7684	3.5103
H10	2.1559	2.7504	1.1069	4.2019	2.1745	2.7059	3.0724	3.0073	2.5275		1.7818	4.8703	4.7580	4.4498	2.5376	2.5196	3.1026	3.0927
H11	2.1601	2.7641	1.1070	4.1708	2.1722	3.3840	2.4844	2.4771	3.1310	1.7818		4.8571	4.3590	4.7442	2.5055	3.0992	2.5505	3.6524
H12	3.5127	2.1893	4.7286	1.1043	6.0474	3.8948	3.7776	2.5331	2.5199	4.8703	4.8571		1.7864	1.7915	6.9076	6.2943	6.2462	4.7440
H13	2.8328	2.1869	4.2306	1.1062	5.2773	3.3467	2.5764	2.5339	3.1009	4.7580	4.3590	1.7864		1.7869	6.2391	5.5748	5.1836	3.9403
H14	2.7988	2.1776	4.2467	1.1025	5.2721	2.5778	3.0886	3.0954	2.5331	4.4498	4.7442	1.7915	1.7869		6.2653	5.2514	5.4515	3.3388
H15	3.5225	4.7316	2.1916	6.0453	1.1038	4.0113	3.8024	4.8268	4.8953	2.5376	2.5055	6.9076	6.2391	6.2653		1.7782	1.7848	3.7425
H16	2.8588	4.2670	2.1911	5.3256	1.1053	2.7274	3.2251	4.7561	4.4123	2.5196	3.0992	6.2943	5.5748	5.2514	1.7782		1.7916	2.2273
H17	2.8207	4.2477	2.1917	5.2559	1.1067	3.3517	2.6077	4.4228	4.7684	3.1026	2.5505	6.2462	5.1836	5.4515	1.7848	1.7916		2.8939
H18	1.9446	3.2017	2.6730	3.7021	2.6919	0.9635	2.2555	4.0545	3.5103	3.0927	3.6524	4.7440	3.9403	3.3388	3.7425	2.2273	2.8939

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	112.925	C1	C2	H8	108.592
C1	C2	H9	107.863	C1	C3	C5	113.279
C1	C3	H10	108.261	C1	C3	H11	108.578
C1	O6	H18	107.283	C2	C1	C3	112.206
C2	C1	O6	106.541	C2	C1	H7	108.386
C2	C4	H12	111.160	C2	C4	H13	110.854
C2	C4	H14	110.337	C3	C1	O6	111.358
C3	C1	H7	108.494	C3	C5	H15	111.292
C3	C5	H16	111.163	C3	C5	H17	111.126
C4	C2	H8	110.258	C4	C2	H9	109.965
C5	C3	H10	109.763	C5	C3	H11	109.577
O6	C1	H7	109.799	H8	C2	H9	107.035
H10	C3	H11	107.191	H12	C4	H13	107.831
H12	C4	H14	108.546	H13	C4	H14	108.003
H15	C5	H16	107.212	H15	C5	H17	107.688
H16	C5	H17	108.184

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCD/cc-pVDZ

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/cc-pVDZ

States and conformations

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