CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-272.151354
Energy at 298.15K	-272.164912
Nuclear repulsion energy	259.708782

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3897	3641	19.65
2	A	3252	3039	17.61
3	A	3229	3017	25.68
4	A	3220	3009	43.73
5	A	3219	3008	29.30
6	A	3188	2979	26.81
7	A	3180	2972	0.72
8	A	3132	2927	24.98
9	A	3128	2923	44.48
10	A	3125	2920	19.36
11	A	3122	2917	1.80
12	A	3048	2848	45.88
13	A	1577	1474	5.03
14	A	1572	1469	4.76
15	A	1563	1460	5.14
16	A	1559	1457	4.41
17	A	1540	1439	1.85
18	A	1531	1430	0.36
19	A	1480	1383	4.43
20	A	1465	1369	1.63
21	A	1458	1362	4.13
22	A	1443	1348	12.92
23	A	1411	1318	0.17
24	A	1366	1277	8.84
25	A	1347	1259	3.26
26	A	1324	1237	4.72
27	A	1290	1205	31.46
28	A	1211	1132	25.32
29	A	1191	1113	3.47
30	A	1134	1060	7.36
31	A	1107	1034	28.48
32	A	1076	1005	3.13
33	A	1059	989	0.93
34	A	1007	941	46.61
35	A	968	905	9.26
36	A	890	832	3.67
37	A	804	751	1.76
38	A	793	741	0.25
39	A	510	476	2.77
40	A	487	455	10.03
41	A	410	383	4.91
42	A	332	310	44.22
43	A	305	285	37.75
44	A	251	234	37.94
45	A	229	214	8.84
46	A	192	179	0.55
47	A	114	107	1.66
48	A	101	94	0.11

Unscaled Zero Point Vibrational Energy (zpe) 37418.4 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 34963.8 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/6-31G**

A	B	C
0.25071	0.06391	0.05551

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	0.011	0.224
C2	-1.273	-0.686	-0.245
C3	1.254	-0.730	-0.198
C4	-2.542	-0.003	0.244
C5	2.535	-0.017	0.216
O6	-0.045	1.328	-0.335
H7	-0.027	0.074	1.322
H8	-1.244	-1.722	0.097
H9	-1.254	-0.706	-1.336
H10	1.231	-0.849	-1.283
H11	1.231	-1.731	0.238
H12	-3.430	-0.520	-0.118
H13	-2.581	0.006	1.332
H14	-2.573	1.025	-0.105
H15	3.415	-0.597	-0.053
H16	2.618	0.948	-0.279
H17	2.561	0.145	1.294
H18	0.619	1.857	0.121

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5181	1.5237	2.5343	2.5431	1.4309	1.0997	2.1320	2.1216	2.1317	2.1375	3.4792	2.8012	2.7776	3.4876	2.8338	2.7858	1.9520
C2	1.5181		2.5281	1.5217	3.8932	2.3599	2.1408	1.0916	1.0915	2.7149	2.7557	2.1669	2.1624	2.1530	4.6924	4.2204	4.2133	3.1899
C3	1.5237	2.5281		3.8909	1.5228	2.4375	2.1450	2.7038	2.7548	1.0912	1.0919	4.6895	4.1944	4.2117	2.1694	2.1642	2.1674	2.6827
C4	2.5343	1.5217	3.8909		5.0773	2.8886	2.7376	2.1591	2.1558	4.1568	4.1498	1.0883	1.0895	1.0859	5.9941	5.2737	5.2121	3.6700
C5	2.5431	3.8932	1.5228	5.0773		2.9610	2.7922	4.1468	4.1522	2.1537	2.1532	5.9948	5.2360	5.2231	1.0877	1.0883	1.0901	2.6816
O6	1.4309	2.3599	2.4375	2.8886	2.9610		2.0775	3.3051	2.5693	2.6949	3.3630	3.8622	3.3103	2.5568	3.9694	2.6907	3.2923	0.9636
H7	1.0997	2.1408	2.1450	2.7376	2.7922	2.0775		2.4914	3.0297	3.0362	2.4527	3.7418	2.5544	3.0692	3.7668	3.2134	2.5891	2.2441
H8	2.1320	1.0916	2.7038	2.1591	4.1468	3.3051	2.4914		1.7563	2.9641	2.4785	2.5040	2.5100	3.0582	4.7945	4.7102	4.4035	4.0343
H9	2.1216	1.0915	2.7548	2.1558	4.1522	2.5693	3.0297	1.7563		2.4895	3.1151	2.5001	3.0637	2.5002	4.8436	4.3419	4.7110	3.4929
H10	2.1317	2.7149	1.0912	4.1568	2.1537	2.6949	3.0362	2.9641	2.4895		1.7580	4.8148	4.7005	4.4007	2.5194	2.4826	3.0650	3.1087
H11	2.1375	2.7557	1.0919	4.1498	2.1532	3.3630	2.4527	2.4785	3.1151	1.7580		4.8283	4.3291	4.7096	2.4775	3.0610	2.5300	3.6410
H12	3.4792	2.1669	4.6895	1.0883	5.9948	3.8622	3.7418	2.5040	2.5001	4.8148	4.8283		1.7605	1.7660	6.8452	6.2257	6.1901	4.7006
H13	2.8012	2.1624	4.1944	1.0895	5.2360	3.3103	2.5544	2.5100	3.0637	4.7005	4.3291	1.7605		1.7616	6.1830	5.5241	5.1435	3.8899
H14	2.7776	2.1530	4.2117	1.0859	5.2231	2.5568	3.0692	3.0582	2.5002	4.4007	4.7096	1.7660	1.7616		6.2041	5.1951	5.3931	3.3066
H15	3.4876	4.6924	2.1694	5.9941	1.0877	3.9694	3.7668	4.7945	4.8436	2.5194	2.4775	6.8452	6.1830	6.2041		1.7537	1.7587	3.7242
H16	2.8338	4.2204	2.1642	5.2737	1.0883	2.6907	3.2134	4.7102	4.3419	2.4826	3.0610	6.2257	5.5241	5.1951	1.7537		1.7667	2.2321
H17	2.7858	4.2133	2.1674	5.2121	1.0901	3.2923	2.5891	4.4035	4.7110	3.0650	2.5300	6.1901	5.1435	5.3931	1.7587	1.7667		2.8415
H18	1.9520	3.1899	2.6827	3.6700	2.6816	0.9636	2.2441	4.0343	3.4929	3.1087	3.6410	4.7006	3.8899	3.3066	3.7242	2.2321	2.8415

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	112.968	C1	C2	H8	108.461
C1	C2	H9	107.660	C1	C3	C5	113.184
C1	C3	H10	108.078	C1	C3	H11	108.483
C1	O6	H18	107.607	C2	C1	C3	112.426
C2	C1	O6	106.268	C2	C1	H7	108.677
C2	C4	H12	111.159	C2	C4	H13	110.726
C2	C4	H14	110.195	C3	C1	O6	111.132
C3	C1	H7	108.615	C3	C5	H15	111.316
C3	C5	H16	110.865	C3	C5	H17	111.013
C4	C2	H8	110.341	C4	C2	H9	110.083
C5	C3	H10	109.857	C5	C3	H11	109.776
O6	C1	H7	109.665	H8	C2	H9	107.119
H10	C3	H11	107.276	H12	C4	H13	107.874
H12	C4	H14	108.639	H13	C4	H14	108.153
H15	C5	H16	107.394	H15	C5	H17	107.714
H16	C5	H17	108.388

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-31G**

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/6-31G**

States and conformations

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