CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVDZ

	hartrees
Energy at 0K	-272.138666
Energy at 298.15K	-272.152112
Nuclear repulsion energy	258.508888

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 MP2=FULL/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3857	3666	26.58
2	A	3209	3050	16.07
3	A	3187	3029	23.17
4	A	3181	3023	37.89
5	A	3177	3020	34.03
6	A	3149	2992	24.33
7	A	3141	2986	0.44
8	A	3090	2937	16.91
9	A	3088	2935	50.70
10	A	3083	2930	1.44
11	A	3081	2928	29.61
12	A	3003	2854	51.06
13	A	1513	1438	5.96
14	A	1511	1436	5.56
15	A	1500	1425	6.82
16	A	1496	1422	5.52
17	A	1478	1404	2.72
18	A	1468	1395	1.52
19	A	1449	1377	5.40
20	A	1416	1346	1.36
21	A	1405	1336	7.80
22	A	1402	1332	8.63
23	A	1364	1296	0.15
24	A	1334	1268	14.47
25	A	1305	1241	3.02
26	A	1285	1221	9.04
27	A	1262	1200	21.91
28	A	1191	1132	27.21
29	A	1164	1106	3.15
30	A	1119	1063	5.28
31	A	1099	1044	21.43
32	A	1052	1000	1.17
33	A	1035	984	2.33
34	A	991	942	43.99
35	A	956	908	8.27
36	A	871	827	3.38
37	A	790	751	1.55
38	A	775	737	0.22
39	A	498	473	3.13
40	A	483	459	7.77
41	A	403	383	2.75
42	A	314	299	3.44
43	A	293	278	54.89
44	A	245	233	43.80
45	A	228	217	13.02
46	A	190	180	0.40
47	A	107	102	2.81
48	A	98	93	0.03

Unscaled Zero Point Vibrational Energy (zpe) 36666.1 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 34847.4 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 MP2=FULL/cc-pVDZ

A	B	C
0.24823	0.06340	0.05516

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

Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	0.016	0.218
C2	-1.277	-0.688	-0.248
C3	1.259	-0.727	-0.208
C4	-2.549	-0.006	0.253
C5	2.543	-0.020	0.228
O6	-0.051	1.331	-0.339
H7	-0.026	0.074	1.330
H8	-1.242	-1.738	0.092
H9	-1.265	-0.704	-1.353
H10	1.243	-0.830	-1.308
H11	1.230	-1.746	0.217
H12	-3.451	-0.514	-0.122
H13	-2.589	-0.015	1.355
H14	-2.572	1.042	-0.079
H15	3.437	-0.593	-0.062
H16	2.627	0.973	-0.242
H17	2.570	0.112	1.323
H18	0.641	1.842	0.100

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5242	1.5299	2.5409	2.5514	1.4290	1.1128	2.1484	2.1369	2.1474	2.1535	3.5000	2.8207	2.7775	3.5101	2.8409	2.8069	1.9414
C2	1.5242		2.5364	1.5280	3.9068	2.3640	2.1527	1.1040	1.1047	2.7370	2.7603	2.1849	2.1790	2.1679	4.7185	4.2424	4.2320	3.1940
C3	1.5299	2.5364		3.9029	1.5291	2.4436	2.1583	2.7144	2.7712	1.1043	1.1045	4.7157	4.2147	4.2218	2.1871	2.1821	2.1840	2.6601
C4	2.5409	1.5280	3.9029		5.0918	2.8941	2.7439	2.1756	2.1713	4.1824	4.1603	1.1012	1.1030	1.0995	6.0229	5.2906	5.2310	3.6897
C5	2.5514	3.9068	1.5291	5.0918		2.9799	2.7967	4.1587	4.1792	2.1692	2.1678	6.0244	5.2547	5.2334	1.1009	1.1022	1.1036	2.6649
O6	1.4290	2.3640	2.4436	2.8941	2.9799		2.0895	3.3203	2.5774	2.6994	3.3793	3.8742	3.3353	2.5506	3.9940	2.7039	3.3351	0.9660
H7	1.1128	2.1527	2.1583	2.7439	2.7967	2.0895		2.5085	3.0552	3.0632	2.4749	3.7660	2.5651	3.0668	3.7913	3.2117	2.5966	2.2545
H8	2.1484	1.1040	2.7144	2.1756	4.1587	3.3203	2.5085		1.7767	2.9930	2.4754	2.5344	2.5261	3.0863	4.8196	4.7360	4.4129	4.0450
H9	2.1369	1.1047	2.7712	2.1713	4.1792	2.5774	3.0552	1.7767		2.5112	3.1265	2.5160	3.0925	2.5255	4.8772	4.3808	4.7472	3.4965
H10	2.1474	2.7370	1.1043	4.1824	2.1692	2.6994	3.0632	2.9930	2.5112		1.7789	4.8516	4.7375	4.4236	2.5346	2.5108	3.0942	3.0799
H11	2.1535	2.7603	1.1045	4.1603	2.1678	3.3793	2.4749	2.4754	3.1265	1.7789		4.8524	4.3452	4.7239	2.5051	3.0907	2.5437	3.6374
H12	3.5000	2.1849	4.7157	1.1012	6.0244	3.8742	3.7660	2.5344	2.5160	4.8516	4.8524		1.7815	1.7872	6.8888	6.2582	6.2239	4.7271
H13	2.8207	2.1790	4.2147	1.1030	5.2547	3.3353	2.5651	2.5261	3.0925	4.7375	4.3452	1.7815		1.7818	6.2179	5.5440	5.1614	3.9319
H14	2.7775	2.1679	4.2218	1.0995	5.2334	2.5506	3.0668	3.0863	2.5255	4.4236	4.7239	1.7872	1.7818		6.2279	5.2021	5.4108	3.3164
H15	3.5101	4.7185	2.1871	6.0229	1.1009	3.9940	3.7913	4.8196	4.8772	2.5346	2.5051	6.8888	6.2179	6.2279		1.7728	1.7798	3.7115
H16	2.8409	4.2424	2.1821	5.2906	1.1022	2.7039	3.2117	4.7360	4.3808	2.5108	3.0907	6.2582	5.5440	5.2021	1.7728		1.7871	2.1943
H17	2.8069	4.2320	2.1840	5.2310	1.1036	3.3351	2.5966	4.4129	4.7472	3.0942	2.5437	6.2239	5.1614	5.4108	1.7798	1.7871		2.8652
H18	1.9414	3.1940	2.6601	3.6897	2.6649	0.9660	2.2545	4.0450	3.4965	3.0799	3.6374	4.7271	3.9319	3.3164	3.7115	2.1943	2.8652

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	112.708	C1	C2	H8	108.602
C1	C2	H9	107.677	C1	C3	C5	113.043
C1	C3	H10	108.123	C1	C3	H11	108.588
C1	O6	H18	106.705	C2	C1	C3	112.302
C2	C1	O6	106.309	C2	C1	H7	108.434
C2	C4	H12	111.367	C2	C4	H13	110.796
C2	C4	H14	110.122	C3	C1	O6	111.304
C3	C1	H7	108.483	C3	C5	H15	111.492
C3	C5	H16	111.018	C3	C5	H17	111.084
C4	C2	H8	110.464	C4	C2	H9	110.084
C5	C3	H10	109.867	C5	C3	H11	109.753
O6	C1	H7	109.957	H8	C2	H9	107.107
H10	C3	H11	107.288	H12	C4	H13	107.846
H12	C4	H14	108.602	H13	C4	H14	108.001
H15	C5	H16	107.167	H15	C5	H17	107.680
H16	C5	H17	108.226

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/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: MP2=FULL/cc-pVDZ

States and conformations

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