CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-272.273898
Energy at 298.15K	-272.287379
Nuclear repulsion energy	259.742776

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 MP2/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3886	3671	26.30
2	A	3221	3042	11.79
3	A	3199	3021	18.58
4	A	3194	3017	27.58
5	A	3192	3015	23.92
6	A	3163	2987	17.52
7	A	3156	2980	0.49
8	A	3108	2936	23.73
9	A	3105	2932	30.92
10	A	3101	2929	15.68
11	A	3099	2927	0.56
12	A	3026	2858	37.78
13	A	1545	1460	5.70
14	A	1540	1454	5.00
15	A	1530	1445	5.76
16	A	1527	1442	5.15
17	A	1506	1422	2.72
18	A	1496	1413	0.77
19	A	1455	1374	6.84
20	A	1429	1350	2.14
21	A	1423	1344	4.08
22	A	1416	1337	14.14
23	A	1378	1301	0.33
24	A	1345	1270	13.27
25	A	1320	1246	1.95
26	A	1297	1225	7.16
27	A	1272	1201	24.97
28	A	1196	1129	25.82
29	A	1173	1108	3.05
30	A	1118	1056	5.79
31	A	1093	1033	23.57
32	A	1057	998	3.20
33	A	1039	982	1.22
34	A	996	941	43.22
35	A	956	903	9.13
36	A	875	826	4.05
37	A	793	749	1.75
38	A	778	735	0.30
39	A	497	470	2.72
40	A	479	453	8.55
41	A	403	380	4.25
42	A	326	308	39.09
43	A	304	287	32.50
44	A	245	231	32.49
45	A	224	212	10.25
46	A	189	178	0.21
47	A	114	108	1.57
48	A	100	95	0.14

Unscaled Zero Point Vibrational Energy (zpe) 36940.3 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 34890.1 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 MP2/6-31G(2df,p)

A	B	C
0.25081	0.06396	0.05563

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	0.014	0.223
C2	-1.271	-0.688	-0.248
C3	1.254	-0.730	-0.202
C4	-2.539	-0.001	0.250
C5	2.533	-0.014	0.223
O6	-0.050	1.322	-0.338
H7	-0.028	0.078	1.323
H8	-1.241	-1.728	0.089
H9	-1.256	-0.702	-1.342
H10	1.234	-0.845	-1.290
H11	1.228	-1.734	0.232
H12	-3.434	-0.501	-0.123
H13	-2.581	-0.010	1.342
H14	-2.558	1.036	-0.079
H15	3.418	-0.593	-0.041
H16	2.623	0.955	-0.271
H17	2.553	0.148	1.304
H18	0.637	1.839	0.088

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5196	1.5252	2.5306	2.5411	1.4238	1.1020	2.1377	2.1255	2.1373	2.1412	3.4810	2.8061	2.7639	3.4900	2.8377	2.7829	1.9406
C2	1.5196		2.5257	1.5252	3.8918	2.3532	2.1448	1.0937	1.0943	2.7177	2.7522	2.1738	2.1688	2.1582	4.6953	4.2266	4.2106	3.1844
C3	1.5252	2.5257		3.8881	1.5262	2.4351	2.1492	2.7021	2.7564	1.0939	1.0943	4.6933	4.1964	4.2030	2.1752	2.1723	2.1740	2.6579
C4	2.5306	1.5252	3.8881		5.0715	2.8790	2.7316	2.1660	2.1618	4.1613	4.1466	1.0909	1.0923	1.0892	5.9936	5.2752	5.2013	3.6742
C5	2.5411	3.8918	1.5262	5.0715		2.9618	2.7880	4.1464	4.1564	2.1600	2.1586	5.9960	5.2351	5.2069	1.0906	1.0915	1.0930	2.6542
O6	1.4238	2.3532	2.4351	2.8790	2.9618		2.0751	3.3015	2.5609	2.6928	3.3616	3.8491	3.3169	2.5371	3.9736	2.6992	3.2938	0.9601
H7	1.1020	2.1448	2.1492	2.7316	2.7880	2.0751		2.5005	3.0362	3.0443	2.4595	3.7450	2.5554	3.0478	3.7663	3.2147	2.5813	2.2513
H8	2.1377	1.0937	2.7021	2.1660	4.1464	3.3015	2.5005		1.7610	2.9672	2.4733	2.5214	2.5134	3.0668	4.7970	4.7174	4.4026	4.0309
H9	2.1255	1.0943	2.7564	2.1618	4.1564	2.5609	3.0362	1.7610		2.4943	3.1171	2.5038	3.0725	2.5126	4.8533	4.3517	4.7146	3.4766
H10	2.1373	2.7177	1.0939	4.1613	2.1600	2.6928	3.0443	2.9672	2.4943		1.7629	4.8233	4.7095	4.4028	2.5290	2.4914	3.0743	3.0755
H11	2.1412	2.7522	1.0943	4.1466	2.1586	3.3616	2.4595	2.4733	3.1171	1.7629		4.8353	4.3265	4.7024	2.4844	3.0706	2.5384	3.6246
H12	3.4810	2.1738	4.6933	1.0909	5.9960	3.8491	3.7450	2.5214	2.5038	4.8233	4.8353		1.7644	1.7701	6.8531	6.2307	6.1880	4.7003
H13	2.8061	2.1688	4.1964	1.0923	5.2351	3.3169	2.5554	2.5134	3.0725	4.7095	4.3265	1.7644		1.7653	6.1847	5.5333	5.1366	3.9180
H14	2.7639	2.1582	4.2030	1.0892	5.2069	2.5371	3.0478	3.0668	2.5126	4.4028	4.7024	1.7701	1.7653		6.1949	5.1852	5.3687	3.2989
H15	3.4900	4.6953	2.1752	5.9936	1.0906	3.9736	3.7663	4.7970	4.8533	2.5290	2.4844	6.8531	6.1847	6.1949		1.7558	1.7627	3.6970
H16	2.8377	4.2266	2.1723	5.2752	1.0915	2.6992	3.2147	4.7174	4.3517	2.4914	3.0706	6.2307	5.5333	5.1852	1.7558		1.7709	2.2030
H17	2.7829	4.2106	2.1740	5.2013	1.0930	3.2938	2.5813	4.4026	4.7146	3.0743	2.5384	6.1880	5.1366	5.3687	1.7627	1.7709		2.8294
H18	1.9406	3.1844	2.6579	3.6742	2.6542	0.9601	2.2513	4.0309	3.4766	3.0755	3.6246	4.7003	3.9180	3.2989	3.6970	2.2030	2.8294

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	112.429	C1	C2	H8	108.671
C1	C2	H9	107.702	C1	C3	C5	112.768
C1	C3	H10	108.258	C1	C3	H11	108.536
C1	O6	H18	107.386	C2	C1	C3	112.096
C2	C1	O6	106.114	C2	C1	H7	108.752
C2	C4	H12	111.305	C2	C4	H13	110.824
C2	C4	H14	110.165	C3	C1	O6	111.281
C3	C1	H7	108.715	C3	C5	H15	111.358
C3	C5	H16	111.079	C3	C5	H17	111.116
C4	C2	H8	110.516	C4	C2	H9	110.150
C5	C3	H10	109.955	C5	C3	H11	109.818
O6	C1	H7	109.830	H8	C2	H9	107.191
H10	C3	H11	107.341	H12	C4	H13	107.832
H12	C4	H14	108.568	H13	C4	H14	108.041
H15	C5	H16	107.149	H15	C5	H17	107.647
H16	C5	H17	108.319

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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