CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/3-21G

	hartrees
Energy at 0K	-270.276730
Energy at 298.15K	-270.290238
Nuclear repulsion energy	256.777578

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3526	3366	2.40
2	A	3197	3052	13.43
3	A	3169	3026	30.03
4	A	3158	3015	52.54
5	A	3155	3012	23.33
6	A	3139	2997	7.98
7	A	3132	2991	2.90
8	A	3092	2952	32.21
9	A	3087	2947	1.50
10	A	3086	2947	24.30
11	A	3082	2943	17.45
12	A	3024	2888	34.28
13	A	1619	1546	5.19
14	A	1618	1545	6.01
15	A	1603	1531	6.85
16	A	1599	1527	5.59
17	A	1579	1508	4.65
18	A	1570	1499	0.15
19	A	1486	1419	3.91
20	A	1480	1413	13.18
21	A	1459	1393	3.54
22	A	1439	1374	5.13
23	A	1432	1367	2.63
24	A	1384	1322	4.47
25	A	1374	1312	1.96
26	A	1353	1292	0.53
27	A	1303	1244	24.76
28	A	1198	1144	16.43
29	A	1183	1130	1.42
30	A	1132	1081	14.45
31	A	1091	1042	9.28
32	A	1047	1000	6.52
33	A	1040	993	12.37
34	A	966	922	45.08
35	A	934	892	12.09
36	A	893	853	6.43
37	A	807	771	2.14
38	A	789	753	1.01
39	A	503	480	2.80
40	A	456	435	10.44
41	A	412	393	10.37
42	A	343	327	20.11
43	A	295	281	25.90
44	A	246	235	14.51
45	A	221	211	41.91
46	A	182	174	32.33
47	A	127	121	1.95
48	A	92	87	3.40

Unscaled Zero Point Vibrational Energy (zpe) 37048.8 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 35374.1 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/3-21G

A	B	C
0.24369	0.06308	0.05462

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

Geometric Data calculated at MP2=FULL/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.006	-0.026	0.253
C2	-1.285	-0.725	-0.236
C3	1.277	-0.757	-0.191
C4	-2.553	0.027	0.232
C5	2.556	0.022	0.203
O6	-0.057	1.327	-0.352
H7	-0.026	0.041	1.353
H8	-1.287	-1.761	0.125
H9	-1.247	-0.741	-1.331
H10	1.237	-0.868	-1.280
H11	1.287	-1.757	0.259
H12	-3.458	-0.416	-0.196
H13	-2.635	-0.004	1.325
H14	-2.468	1.068	-0.086
H15	3.456	-0.500	-0.133
H16	2.533	1.009	-0.269
H17	2.614	0.148	1.291
H18	0.522	1.919	0.193

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5371	1.5424	2.5476	2.5629	1.4824	1.1023	2.1601	2.1357	2.1463	2.1612	3.5025	2.8393	2.7143	3.5163	2.7915	2.8238	2.0159
C2	1.5371		2.5629	1.5472	3.9373	2.3943	2.1673	1.0968	1.0964	2.7338	2.8151	2.1952	2.1862	2.1529	4.7478	4.1937	4.2772	3.2312
C3	1.5424	2.5629		3.9329	1.5482	2.4794	2.1717	2.7717	2.7704	1.0962	1.0968	4.7475	4.2628	4.1670	2.1949	2.1687	2.1909	2.8066
C4	2.5476	1.5472	3.9329		5.1090	2.8747	2.7650	2.1937	2.1777	4.1784	4.2346	1.0948	1.0963	1.0916	6.0438	5.2045	5.2759	3.6109
C5	2.5629	3.9373	1.5482	5.1090		2.9720	2.8258	4.2369	4.1713	2.1753	2.1866	6.0428	5.3108	5.1388	1.0943	1.0941	1.0967	2.7803
O6	1.4824	2.3943	2.4794	2.8747	2.9720		2.1356	3.3577	2.5795	2.7118	3.4190	3.8250	3.3517	2.4393	3.9657	2.6103	3.3497	0.9916
H7	1.1023	2.1673	2.1717	2.7650	2.8258	2.1356		2.5187	3.0512	3.0586	2.4805	3.7934	2.6101	3.0145	3.8242	3.1804	2.6423	2.2737
H8	2.1601	1.0968	2.7717	2.1937	4.2369	3.3577	2.5187		1.7785	3.0239	2.5772	2.5740	2.5186	3.0723	4.9147	4.7351	4.4963	4.1007
H9	2.1357	1.0964	2.7704	2.1777	4.1713	2.5795	3.0512	1.7785		2.4883	3.1596	2.5064	3.0867	2.5125	4.8598	4.2993	4.7514	3.5402
H10	2.1463	2.7338	1.0962	4.1784	2.1753	2.7118	3.0586	3.0239	2.4883		1.7784	4.8400	4.7468	4.3473	2.5251	2.4954	3.0885	3.2328
H11	2.1612	2.8151	1.0968	4.2346	2.1866	3.4190	2.4805	2.5772	3.1596	1.7784		4.9518	4.4264	4.7112	2.5379	3.0801	2.5408	3.7553
H12	3.5025	2.1952	4.7475	1.0948	6.0428	3.8250	3.7934	2.5740	2.5064	4.8400	4.9518		1.7781	1.7873	6.9151	6.1587	6.2767	4.6308
H13	2.8393	2.1862	4.2628	1.0963	5.3108	3.3517	2.6101	2.5186	3.0867	4.7468	4.4264	1.7781		1.7802	6.2833	5.5027	5.2514	3.8662
H14	2.7143	2.1529	4.1670	1.0916	5.1388	2.4393	3.0145	3.0723	2.5125	4.3473	4.7112	1.7873	1.7802		6.1280	5.0042	5.3444	3.1210
H15	3.5163	4.7478	2.1949	6.0438	1.0943	3.9657	3.8242	4.9147	4.8598	2.5251	2.5379	6.9151	6.2833	6.1280		1.7748	1.7769	3.8166
H16	2.7915	4.1937	2.1687	5.2045	1.0941	2.6103	3.1804	4.7351	4.2993	2.4954	3.0801	6.1587	5.5027	5.0042	1.7748		1.7840	2.2548
H17	2.8238	4.2772	2.1909	5.2759	1.0967	3.3497	2.6423	4.4963	4.7514	3.0885	2.5408	6.2767	5.2514	5.3444	1.7769	1.7840		2.9521
H18	2.0159	3.2312	2.8066	3.6109	2.7803	0.9916	2.2737	4.1007	3.5402	3.2328	3.7553	4.6308	3.8662	3.1210	3.8166	2.2548	2.9521

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	111.376	C1	C2	H8	109.046
C1	C2	H9	107.198	C1	C3	C5	112.050
C1	C3	H10	107.664	C1	C3	H11	108.777
C1	O6	H18	107.482	C2	C1	C3	112.661
C2	C1	O6	104.908	C2	C1	H7	109.284
C2	C4	H12	111.224	C2	C4	H13	110.424
C2	C4	H14	108.103	C3	C1	O6	110.092
C3	C1	H7	109.270	C3	C5	H15	111.162
C3	C5	H16	109.111	C3	C5	H17	110.703
C4	C2	H8	110.982	C4	C2	H9	109.750
C5	C3	H10	109.508	C5	C3	H11	110.359
O6	C1	H7	110.565	H8	C2	H9	108.368
H10	C3	H11	108.378	H12	C4	H13	108.486
H12	C4	H14	109.668	H13	C4	H14	108.906
H15	C5	H16	108.381	H15	C5	H17	108.390
H16	C5	H17	109.039

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/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=FULL/3-21G

States and conformations

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