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	-270.280015
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	3364	2.39
2	A	3196	3051	13.53
3	A	3169	3025	30.18
4	A	3157	3013	52.75
5	A	3154	3011	23.46
6	A	3138	2996	7.97
7	A	3132	2989	2.94
8	A	3092	2951	32.26
9	A	3087	2946	1.36
10	A	3086	2945	24.51
11	A	3081	2941	17.56
12	A	3024	2886	34.31
13	A	1619	1545	5.16
14	A	1618	1544	5.97
15	A	1603	1530	6.83
16	A	1599	1526	5.58
17	A	1579	1507	4.60
18	A	1570	1499	0.15
19	A	1486	1418	3.89
20	A	1480	1412	13.07
21	A	1459	1392	3.54
22	A	1439	1373	5.16
23	A	1431	1366	2.60
24	A	1384	1321	4.49
25	A	1374	1312	1.99
26	A	1353	1291	0.53
27	A	1303	1243	24.78
28	A	1198	1143	16.45
29	A	1183	1129	1.41
30	A	1132	1080	14.44
31	A	1091	1041	9.24
32	A	1046	999	6.45
33	A	1039	992	12.39
34	A	965	921	45.05
35	A	934	891	12.04
36	A	893	853	6.42
37	A	807	770	2.14
38	A	788	753	1.01
39	A	503	480	2.80
40	A	455	435	10.43
41	A	411	393	10.36
42	A	343	327	20.15
43	A	294	281	25.95
44	A	246	235	14.56
45	A	220	210	41.66
46	A	182	174	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 0.9545) Zero Point Vibrational Energy (zpe) 35357.2 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)