CCCBDB calculation results Page

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

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-272.200009
Energy at 298.15K	-272.213428
Nuclear repulsion energy	257.603221

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3868	3711	21.04
2	A	3162	3034	23.42
3	A	3140	3013	30.83
4	A	3132	3005	60.51
5	A	3130	3003	38.65
6	A	3105	2979	24.36
7	A	3097	2972	0.90
8	A	3059	2935	21.30
9	A	3056	2931	44.72
10	A	3052	2928	10.89
11	A	3048	2924	33.16
12	A	2979	2859	49.65
13	A	1510	1449	4.95
14	A	1509	1448	5.00
15	A	1498	1437	6.07
16	A	1494	1433	4.58
17	A	1482	1422	1.75
18	A	1473	1413	1.79
19	A	1462	1403	5.01
20	A	1425	1367	1.06
21	A	1415	1357	7.27
22	A	1410	1352	6.07
23	A	1374	1318	0.19
24	A	1340	1286	21.71
25	A	1310	1257	4.82
26	A	1288	1235	9.82
27	A	1268	1216	22.40
28	A	1194	1145	25.75
29	A	1166	1119	3.23
30	A	1116	1071	8.01
31	A	1094	1050	19.78
32	A	1051	1008	0.65
33	A	1034	992	1.60
34	A	993	952	38.60
35	A	951	912	6.45
36	A	868	833	2.75
37	A	788	756	1.53
38	A	774	743	0.13
39	A	498	478	3.32
40	A	481	461	7.64
41	A	401	385	2.77
42	A	313	301	3.24
43	A	288	277	58.91
44	A	242	232	41.45
45	A	224	215	10.40
46	A	190	182	0.58
47	A	105	101	2.41
48	A	96	92	0.03

Unscaled Zero Point Vibrational Energy (zpe) 36476.3 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 34995.4 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/cc-pVDZ

A	B	C
0.24668	0.06285	0.05470

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	0.020	0.217
C2	-1.281	-0.689	-0.249
C3	1.263	-0.727	-0.210
C4	-2.561	-0.009	0.255
C5	2.555	-0.024	0.230
O6	-0.049	1.336	-0.341
H7	-0.026	0.082	1.330
H8	-1.245	-1.741	0.093
H9	-1.273	-0.707	-1.356
H10	1.251	-0.831	-1.312
H11	1.233	-1.749	0.216
H12	-3.462	-0.528	-0.119
H13	-2.601	-0.015	1.361
H14	-2.594	1.040	-0.082
H15	3.448	-0.605	-0.062
H16	2.644	0.973	-0.239
H17	2.583	0.106	1.329
H18	0.630	1.856	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		1.5300	1.5355	2.5531	2.5632	1.4302	1.1148	2.1556	2.1462	2.1562	2.1607	3.5131	2.8337	2.7964	3.5228	2.8548	2.8209	1.9464
C2	1.5300		2.5454	1.5335	3.9225	2.3721	2.1596	1.1071	1.1077	2.7500	2.7677	2.1902	2.1873	2.1775	4.7334	4.2627	4.2492	3.2019
C3	1.5355	2.5454		3.9187	1.5346	2.4490	2.1652	2.7227	2.7839	1.1074	1.1076	4.7304	4.2315	4.2455	2.1925	2.1904	2.1921	2.6782
C4	2.5531	1.5335	3.9187		5.1155	2.9109	2.7555	2.1806	2.1771	4.2021	4.1733	1.1048	1.1067	1.1030	6.0461	5.3196	5.2561	3.6985
C5	2.5632	3.9225	1.5346	5.1155		2.9928	2.8070	4.1719	4.1996	2.1750	2.1732	6.0477	5.2779	5.2673	1.1043	1.1058	1.1073	2.6936
O6	1.4302	2.3721	2.4490	2.9109	2.9928		2.0899	3.3298	2.5894	2.7075	3.3869	3.8949	3.3514	2.5754	4.0090	2.7194	3.3511	0.9648
H7	1.1148	2.1596	2.1652	2.7555	2.8070	2.0899		2.5176	3.0655	3.0734	2.4849	3.7790	2.5772	3.0845	3.8043	3.2223	2.6086	2.2526
H8	2.1556	1.1071	2.7227	2.1806	4.1719	3.3298	2.5176		1.7810	3.0056	2.4807	2.5358	2.5340	3.0963	4.8309	4.7542	4.4265	4.0559
H9	2.1462	1.1077	2.7839	2.1771	4.1996	2.5894	3.0655	1.7810		2.5274	3.1364	2.5203	3.1020	2.5343	4.8962	4.4066	4.7692	3.5114
H10	2.1562	2.7500	1.1074	4.2021	2.1750	2.7075	3.0734	3.0056	2.5274		1.7831	4.8706	4.7585	4.4498	2.5380	2.5200	3.1036	3.1013
H11	2.1607	2.7677	1.1076	4.1733	2.1732	3.3869	2.4849	2.4807	3.1364	1.7831		4.8621	4.3600	4.7450	2.5087	3.0999	2.5506	3.6564
H12	3.5131	2.1902	4.7304	1.1048	6.0477	3.8949	3.7790	2.5358	2.5203	4.8706	4.8621		1.7873	1.7926	6.9101	6.2888	6.2482	4.7406
H13	2.8337	2.1873	4.2315	1.1067	5.2779	3.3514	2.5772	2.5340	3.1020	4.7585	4.3600	1.7873		1.7878	6.2413	5.5715	5.1852	3.9380
H14	2.7964	2.1775	4.2455	1.1030	5.2673	2.5754	3.0845	3.0963	2.5343	4.4498	4.7450	1.7926	1.7878		6.2620	5.2412	5.4470	3.3310
H15	3.5228	4.7334	2.1925	6.0461	1.1043	4.0090	3.8043	4.8309	4.8962	2.5380	2.5087	6.9101	6.2413	6.2620		1.7796	1.7858	3.7447
H16	2.8548	4.2627	2.1904	5.3196	1.1058	2.7194	3.2223	4.7542	4.4066	2.5200	3.0999	6.2888	5.5715	5.2412	1.7796		1.7925	2.2261
H17	2.8209	4.2492	2.1921	5.2561	1.1073	3.3511	2.6086	4.4265	4.7692	3.1036	2.5506	6.2482	5.1852	5.4470	1.7858	1.7925		2.8931
H18	1.9464	3.2019	2.6782	3.6985	2.6936	0.9648	2.2526	4.0559	3.5114	3.1013	3.6564	4.7406	3.9380	3.3310	3.7447	2.2261	2.8931

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	112.896	C1	C2	H8	108.592
C1	C2	H9	107.834	C1	C3	C5	113.211
C1	C3	H10	108.249	C1	C3	H11	108.583
C1	O6	H18	107.113	C2	C1	C3	112.269
C2	C1	O6	106.469	C2	C1	H7	108.463
C2	C4	H12	111.185	C2	C4	H13	110.845
C2	C4	H14	110.292	C3	C1	O6	111.281
C3	C1	H7	108.520	C3	C5	H15	111.331
C3	C5	H16	111.074	C3	C5	H17	111.115
C4	C2	H8	110.291	C4	C2	H9	109.978
C5	C3	H10	109.771	C5	C3	H11	109.618
O6	C1	H7	109.784	H8	C2	H9	107.048
H10	C3	H11	107.221	H12	C4	H13	107.834
H12	C4	H14	108.571	H13	C4	H14	108.007
H15	C5	H16	107.262	H15	C5	H17	107.700
H16	C5	H17	108.189

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/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: QCISD/cc-pVDZ

States and conformations

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