CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-270.266509
Energy at 298.15K	-270.279995
Nuclear repulsion energy	256.724678

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3525	3353	2.39
2	A	3196	3041	13.53
3	A	3169	3014	30.18
4	A	3157	3003	52.75
5	A	3154	3001	23.46
6	A	3138	2986	7.97
7	A	3132	2979	2.94
8	A	3092	2941	32.26
9	A	3087	2936	1.36
10	A	3086	2936	24.51
11	A	3081	2931	17.56
12	A	3024	2877	34.31
13	A	1619	1540	5.16
14	A	1618	1539	5.97
15	A	1603	1525	6.83
16	A	1599	1521	5.58
17	A	1579	1502	4.60
18	A	1570	1494	0.15
19	A	1486	1414	3.89
20	A	1480	1408	13.07
21	A	1459	1388	3.54
22	A	1439	1369	5.16
23	A	1431	1362	2.60
24	A	1384	1317	4.49
25	A	1374	1307	1.99
26	A	1353	1287	0.53
27	A	1303	1239	24.78
28	A	1198	1139	16.45
29	A	1183	1126	1.41
30	A	1132	1077	14.44
31	A	1091	1038	9.24
32	A	1046	995	6.45
33	A	1039	989	12.39
34	A	965	918	45.05
35	A	934	888	12.04
36	A	893	850	6.42
37	A	807	768	2.14
38	A	788	750	1.01
39	A	503	478	2.80
40	A	455	433	10.43
41	A	411	391	10.36
42	A	343	326	20.15
43	A	294	280	25.95
44	A	246	234	14.56
45	A	220	210	41.66
46	A	182	173	32.33
47	A	127	121	1.94
48	A	91	87	3.39

Unscaled Zero Point Vibrational Energy (zpe) 37042.6 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 35238.6 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 MP2/3-21G*

A	B	C
0.24361	0.06305	0.05459

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

Geometric Data calculated at MP2/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.026	0.253
C2	-1.286	-0.725	-0.236
C3	1.277	-0.757	-0.190
C4	-2.554	0.027	0.232
C5	2.556	0.023	0.203
O6	-0.057	1.327	-0.352
H7	-0.026	0.041	1.353
H8	-1.287	-1.761	0.126
H9	-1.248	-0.742	-1.331
H10	1.237	-0.869	-1.280
H11	1.287	-1.758	0.260
H12	-3.459	-0.416	-0.197
H13	-2.636	-0.004	1.325
H14	-2.468	1.068	-0.087
H15	3.457	-0.500	-0.134
H16	2.533	1.009	-0.270
H17	2.615	0.148	1.291
H18	0.522	1.919	0.194

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5375	1.5427	2.5482	2.5636	1.4827	1.1025	2.1605	2.1361	2.1467	2.1616	3.5032	2.8400	2.7150	3.5170	2.7920	2.8245	2.0160
C2	1.5375		2.5636	1.5475	3.9383	2.3949	2.1677	1.0970	1.0965	2.7343	2.8159	2.1954	2.1866	2.1533	4.7488	4.1944	4.2783	3.2316
C3	1.5427	2.5636		3.9339	1.5485	2.4799	2.1721	2.7724	2.7710	1.0963	1.0969	4.7485	4.2639	4.1680	2.1952	2.1690	2.1913	2.8072
C4	2.5482	1.5475	3.9339		5.1103	2.8754	2.7657	2.1941	2.1780	4.1793	4.2358	1.0950	1.0965	1.0917	6.0451	5.2056	5.2774	3.6113
C5	2.5636	3.9383	1.5485	5.1103		2.9724	2.8266	4.2380	4.1721	2.1757	2.1870	6.0440	5.3123	5.1400	1.0945	1.0943	1.0968	2.7808
O6	1.4827	2.3949	2.4799	2.8754	2.9724		2.1359	3.3584	2.5803	2.7126	3.4197	3.8258	3.3524	2.4399	3.9663	2.6106	3.3501	0.9917
H7	1.1025	2.1677	2.1721	2.7657	2.8266	2.1359		2.5190	3.0517	3.0591	2.4808	3.7942	2.6110	3.0154	3.8251	3.1812	2.6432	2.2736
H8	2.1605	1.0970	2.7724	2.1941	4.2380	3.3584	2.5190		1.7787	3.0245	2.5780	2.5744	2.5189	3.0728	4.9158	4.7360	4.4976	4.1012
H9	2.1361	1.0965	2.7710	2.1780	4.1721	2.5803	3.0517	1.7787		2.4887	3.1604	2.5066	3.0872	2.5129	4.8606	4.2999	4.7523	3.5409
H10	2.1467	2.7343	1.0963	4.1793	2.1757	2.7126	3.0591	3.0245	2.4887		1.7787	4.8407	4.7477	4.3482	2.5253	2.4957	3.0890	3.2338
H11	2.1616	2.8159	1.0969	4.2358	2.1870	3.4197	2.4808	2.5780	3.1604	1.7787		4.9529	4.4275	4.7123	2.5383	3.0805	2.5412	3.7557
H12	3.5032	2.1954	4.7485	1.0950	6.0440	3.8258	3.7942	2.5744	2.5066	4.8407	4.9529		1.7784	1.7876	6.9164	6.1596	6.2782	4.6315
H13	2.8400	2.1866	4.2639	1.0965	5.3123	3.3524	2.6110	2.5189	3.0872	4.7477	4.4275	1.7784		1.7805	6.2848	5.5040	5.2531	3.8665
H14	2.7150	2.1533	4.1680	1.0917	5.1400	2.4399	3.0154	3.0728	2.5129	4.3482	4.7123	1.7876	1.7805		6.1292	5.0051	5.3458	3.1215
H15	3.5170	4.7488	2.1952	6.0451	1.0945	3.9663	3.8251	4.9158	4.8606	2.5253	2.5383	6.9164	6.2848	6.1292		1.7751	1.7772	3.8174
H16	2.7920	4.1944	2.1690	5.2056	1.0943	2.6106	3.1812	4.7360	4.2999	2.4957	3.0805	6.1596	5.5040	5.0051	1.7751		1.7843	2.2555
H17	2.8245	4.2783	2.1913	5.2774	1.0968	3.3501	2.6432	4.4976	4.7523	3.0890	2.5412	6.2782	5.2531	5.3458	1.7772	1.7843		2.9523
H18	2.0160	3.2316	2.8072	3.6113	2.7808	0.9917	2.2736	4.1012	3.5409	3.2338	3.7557	4.6315	3.8665	3.1215	3.8174	2.2555	2.9523

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	111.382	C1	C2	H8	109.041
C1	C2	H9	107.198	C1	C3	C5	112.053
C1	C3	H10	107.664	C1	C3	H11	108.772
C1	O6	H18	107.464	C2	C1	C3	112.665
C2	C1	O6	104.911	C2	C1	H7	109.284
C2	C4	H12	111.213	C2	C4	H13	110.422
C2	C4	H14	108.103	C3	C1	O6	110.091
C3	C1	H7	109.269	C3	C5	H15	111.152
C3	C5	H16	109.107	C3	C5	H17	110.702
C4	C2	H8	110.981	C4	C2	H9	109.749
C5	C3	H10	109.505	C5	C3	H11	110.360
O6	C1	H7	110.560	H8	C2	H9	108.370
H10	C3	H11	108.381	H12	C4	H13	108.490
H12	C4	H14	109.672	H13	C4	H14	108.912
H15	C5	H16	108.387	H15	C5	H17	108.394
H16	C5	H17	109.044

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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