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	-270.290218
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	3342	2.40
2	A	3197	3031	13.43
3	A	3169	3004	30.03
4	A	3158	2993	52.54
5	A	3155	2991	23.33
6	A	3139	2976	7.98
7	A	3132	2969	2.90
8	A	3092	2931	32.21
9	A	3087	2926	1.50
10	A	3086	2926	24.30
11	A	3082	2922	17.45
12	A	3024	2867	34.28
13	A	1619	1535	5.19
14	A	1618	1534	6.01
15	A	1603	1520	6.85
16	A	1599	1516	5.59
17	A	1579	1497	4.65
18	A	1570	1489	0.15
19	A	1486	1409	3.91
20	A	1480	1403	13.18
21	A	1459	1383	3.54
22	A	1439	1364	5.13
23	A	1432	1357	2.63
24	A	1384	1312	4.47
25	A	1374	1303	1.96
26	A	1353	1282	0.53
27	A	1303	1235	24.76
28	A	1198	1135	16.43
29	A	1183	1122	1.42
30	A	1132	1073	14.45
31	A	1091	1035	9.28
32	A	1047	992	6.52
33	A	1040	985	12.37
34	A	966	915	45.08
35	A	934	886	12.09
36	A	893	847	6.43
37	A	807	765	2.14
38	A	789	748	1.01
39	A	503	477	2.80
40	A	456	432	10.44
41	A	412	390	10.37
42	A	343	325	20.11
43	A	295	279	25.90
44	A	246	234	14.51
45	A	221	209	41.91
46	A	182	173	32.33
47	A	127	120	1.95
48	A	92	87	3.40

Unscaled Zero Point Vibrational Energy (zpe) 37048.8 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 35122.2 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=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)