CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-272.245022
Energy at 298.15K	-272.258525
Nuclear repulsion energy	259.427665

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3852	3648	18.43
2	A	3195	3026	19.17
3	A	3172	3004	29.08
4	A	3163	2995	54.72
5	A	3161	2994	26.05
6	A	3137	2971	21.20
7	A	3130	2964	1.13
8	A	3083	2920	42.72
9	A	3082	2919	29.91
10	A	3077	2914	6.68
11	A	3074	2912	21.56
12	A	3009	2850	46.60
13	A	1557	1475	9.29
14	A	1548	1466	8.97
15	A	1540	1458	8.61
16	A	1537	1456	8.85
17	A	1520	1440	5.80
18	A	1510	1430	0.52
19	A	1471	1393	7.07
20	A	1447	1371	4.34
21	A	1443	1366	10.12
22	A	1428	1353	16.11
23	A	1392	1319	0.85
24	A	1363	1291	13.01
25	A	1332	1261	0.44
26	A	1311	1241	7.55
27	A	1284	1217	27.28
28	A	1201	1137	25.78
29	A	1179	1117	2.67
30	A	1128	1068	9.77
31	A	1103	1044	25.67
32	A	1066	1009	3.72
33	A	1050	995	0.94
34	A	1002	949	47.79
35	A	962	911	9.63
36	A	882	835	4.39
37	A	796	753	2.14
38	A	782	740	0.26
39	A	509	482	3.47
40	A	481	456	9.08
41	A	408	386	5.55
42	A	333	316	55.04
43	A	302	286	40.95
44	A	245	232	44.43
45	A	226	214	5.01
46	A	190	180	0.17
47	A	108	102	1.43
48	A	98	93	0.76

Unscaled Zero Point Vibrational Energy (zpe) 36932.9 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 34979.1 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=FULL/6-311G*

A	B	C
0.25063	0.06379	0.05542

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	0.012	0.223
C2	-1.276	-0.681	-0.252
C3	1.253	-0.739	-0.187
C4	-2.546	-0.001	0.245
C5	2.535	-0.014	0.211
O6	-0.034	1.324	-0.336
H7	-0.034	0.081	1.324
H8	-1.246	-1.725	0.078
H9	-1.257	-0.688	-1.347
H10	1.226	-0.882	-1.273
H11	1.229	-1.734	0.273
H12	-3.439	-0.511	-0.125
H13	-2.589	-0.005	1.339
H14	-2.577	1.035	-0.091
H15	3.419	-0.616	-0.013
H16	2.640	0.927	-0.334
H17	2.548	0.204	1.284
H18	0.620	1.857	0.125

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5186	1.5254	2.5364	2.5455	1.4263	1.1038	2.1366	2.1234	2.1363	2.1413	3.4860	2.8095	2.7807	3.4937	2.8587	2.7761	1.9520
C2	1.5186		2.5298	1.5246	3.8961	2.3596	2.1456	1.0956	1.0959	2.7095	2.7674	2.1740	2.1700	2.1594	4.7007	4.2339	4.2142	3.1894
C3	1.5254	2.5298		3.8943	1.5259	2.4362	2.1477	2.6992	2.7650	1.0954	1.0961	4.6979	4.1978	4.2216	2.1763	2.1731	2.1748	2.6902
C4	2.5364	1.5246	3.8943		5.0817	2.8992	2.7352	2.1662	2.1616	4.1608	4.1544	1.0927	1.0939	1.0899	6.0022	5.3008	5.2033	3.6728
C5	2.5455	3.8961	1.5259	5.0817		2.9480	2.8020	4.1522	4.1544	2.1604	2.1599	6.0043	5.2463	5.2271	1.0921	1.0923	1.0947	2.6792
O6	1.4263	2.3596	2.4362	2.8992	2.9480		2.0739	3.3072	2.5626	2.7077	3.3640	3.8738	3.3309	2.5705	3.9734	2.7038	3.2473	0.9605
H7	1.1038	2.1456	2.1477	2.7352	2.8020	2.0739		2.5064	3.0367	3.0430	2.4480	3.7473	2.5557	3.0623	3.7679	3.2586	2.5857	2.2409
H8	2.1366	1.0956	2.6992	2.1662	4.1522	3.3072	2.5064		1.7628	2.9406	2.4829	2.5152	2.5198	3.0691	4.7955	4.7229	4.4236	4.0389
H9	2.1234	1.0959	2.7650	2.1616	4.1544	2.5626	3.0367	1.7628		2.4913	3.1463	2.5080	3.0747	2.5080	4.8623	4.3383	4.7109	3.4874
H10	2.1363	2.7095	1.0954	4.1608	2.1604	2.7077	3.0430	2.9406	2.4913		1.7655	4.8188	4.7052	4.4194	2.5425	2.4804	3.0759	3.1336
H11	2.1413	2.7674	1.0961	4.1544	2.1599	3.3640	2.4480	2.4829	3.1463	1.7655		4.8423	4.3241	4.7206	2.4749	3.0720	2.5519	3.6449
H12	3.4860	2.1740	4.6979	1.0927	6.0043	3.8738	3.7473	2.5152	2.5080	4.8188	4.8423		1.7663	1.7709	6.8595	6.2507	6.1921	4.7055
H13	2.8095	2.1700	4.1978	1.0939	5.2463	3.3309	2.5557	2.5198	3.0747	4.7052	4.3241	1.7663		1.7682	6.1876	5.5684	5.1412	3.9029
H14	2.7807	2.1594	4.2216	1.0899	5.2271	2.5705	3.0623	3.0691	2.5080	4.4194	4.7206	1.7709	1.7682		6.2189	5.2237	5.3707	3.3070
H15	3.4937	4.7007	2.1763	6.0022	1.0921	3.9734	3.7679	4.7955	4.8623	2.5425	2.4749	6.8595	6.1876	6.2189		1.7572	1.7639	3.7373
H16	2.8587	4.2339	2.1731	5.3008	1.0923	2.7038	3.2586	4.7229	4.3383	2.4804	3.0720	6.2507	5.5684	5.2237	1.7572		1.7741	2.2713
H17	2.7761	4.2142	2.1748	5.2033	1.0947	3.2473	2.5857	4.4236	4.7109	3.0759	2.5519	6.1921	5.1412	5.3707	1.7639	1.7741		2.7922
H18	1.9520	3.1894	2.6902	3.6728	2.6792	0.9605	2.2409	4.0389	3.4874	3.1336	3.6449	4.7055	3.9029	3.3070	3.7373	2.2713	2.7922

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	112.917	C1	C2	H8	108.551
C1	C2	H9	107.515	C1	C3	C5	113.069
C1	C3	H10	108.073	C1	C3	H11	108.422
C1	O6	H18	108.139	C2	C1	C3	112.419
C2	C1	O6	106.458	C2	C1	H7	108.781
C2	C4	H12	111.256	C2	C4	H13	110.861
C2	C4	H14	110.265	C3	C1	O6	111.199
C3	C1	H7	108.481	C3	C5	H15	111.388
C3	C5	H16	111.114	C3	C5	H17	111.102
C4	C2	H8	110.461	C4	C2	H9	110.082
C5	C3	H10	109.921	C5	C3	H11	109.842
O6	C1	H7	109.443	H8	C2	H9	107.102
H10	C3	H11	107.332	H12	C4	H13	107.761
H12	C4	H14	108.457	H13	C4	H14	108.133
H15	C5	H16	107.111	H15	C5	H17	107.531
H16	C5	H17	108.418

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

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