CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G**

	hartrees
Energy at 0K	-272.229499
Energy at 298.15K	-272.242870
Nuclear repulsion energy	259.105494

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 MP2/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3903	3709	26.33
2	A	3186	3027	19.65
3	A	3165	3007	27.13
4	A	3158	3001	48.94
5	A	3156	2999	33.44
6	A	3131	2975	19.38
7	A	3124	2968	0.76
8	A	3077	2924	45.18
9	A	3075	2922	27.39
10	A	3071	2918	5.24
11	A	3068	2915	21.01
12	A	3005	2855	44.77
13	A	1535	1458	6.29
14	A	1531	1455	5.91
15	A	1521	1445	6.23
16	A	1518	1442	6.96
17	A	1499	1424	3.38
18	A	1489	1415	0.82
19	A	1456	1383	4.49
20	A	1429	1358	1.83
21	A	1420	1350	6.22
22	A	1417	1347	14.83
23	A	1377	1309	0.34
24	A	1345	1278	12.54
25	A	1315	1249	1.36
26	A	1297	1233	9.22
27	A	1277	1213	23.41
28	A	1195	1136	24.59
29	A	1175	1117	2.61
30	A	1120	1064	8.51
31	A	1094	1039	23.02
32	A	1058	1006	1.89
33	A	1041	989	1.17
34	A	994	944	43.76
35	A	954	907	8.18
36	A	875	831	3.08
37	A	793	754	1.61
38	A	782	743	0.21
39	A	502	477	4.07
40	A	481	457	7.76
41	A	402	382	2.29
42	A	314	298	3.15
43	A	275	261	31.29
44	A	227	215	45.13
45	A	223	212	32.65
46	A	187	178	3.54
47	A	95	90	0.04
48	A	89	85	8.40

Unscaled Zero Point Vibrational Energy (zpe) 36708.6 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 34880.5 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 MP2/6-311G**

A	B	C
0.24941	0.06359	0.05530

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

Geometric Data calculated at MP2/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	0.014	0.219
C2	-1.277	-0.682	-0.256
C3	1.255	-0.734	-0.199
C4	-2.549	-0.004	0.254
C5	2.539	-0.019	0.223
O6	-0.041	1.331	-0.336
H7	-0.035	0.075	1.321
H8	-1.242	-1.727	0.076
H9	-1.264	-0.685	-1.352
H10	1.235	-0.853	-1.289
H11	1.225	-1.736	0.245
H12	-3.443	-0.512	-0.118
H13	-2.580	-0.020	1.348
H14	-2.576	1.037	-0.074
H15	3.424	-0.609	-0.032
H16	2.635	0.946	-0.284
H17	2.551	0.154	1.305
H18	0.647	1.834	0.105

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5218	1.5280	2.5388	2.5497	1.4285	1.1040	2.1377	2.1282	2.1391	2.1426	3.4896	2.8076	2.7770	3.4990	2.8485	2.7854	1.9380
C2	1.5218		2.5336	1.5278	3.9033	2.3634	2.1453	1.0965	1.0968	2.7220	2.7614	2.1769	2.1698	2.1613	4.7070	4.2371	4.2179	3.1881
C3	1.5280	2.5336		3.8992	1.5290	2.4409	2.1513	2.7014	2.7709	1.0964	1.0968	4.7042	4.1967	4.2216	2.1787	2.1749	2.1747	2.6562
C4	2.5388	1.5278	3.8992		5.0881	2.9016	2.7319	2.1688	2.1661	4.1732	4.1521	1.0938	1.0952	1.0916	6.0096	5.2968	5.2092	3.6897
C5	2.5497	3.9033	1.5290	5.0881		2.9651	2.8002	4.1517	4.1702	2.1637	2.1619	6.0126	5.2418	5.2312	1.0932	1.0941	1.0959	2.6516
O6	1.4285	2.3634	2.4409	2.9016	2.9651		2.0787	3.3104	2.5670	2.7024	3.3680	3.8757	3.3333	2.5653	3.9822	2.7033	3.2856	0.9599
H7	1.1040	2.1453	2.1513	2.7319	2.8002	2.0787		2.5009	3.0387	3.0470	2.4547	3.7459	2.5472	3.0534	3.7763	3.2339	2.5871	2.2441
H8	2.1377	1.0965	2.7014	2.1688	4.1517	3.3104	2.5009		1.7678	2.9601	2.4734	2.5211	2.5143	3.0715	4.7990	4.7222	4.4086	4.0309
H9	2.1282	1.0968	2.7709	2.1661	4.1702	2.5670	3.0387	1.7678		2.5057	3.1392	2.5106	3.0769	2.5134	4.8708	4.3587	4.7243	3.4814
H10	2.1391	2.7220	1.0964	4.1732	2.1637	2.7024	3.0470	2.9601	2.5057		1.7700	4.8348	4.7122	4.4236	2.5356	2.4906	3.0778	3.0838
H11	2.1426	2.7614	1.0968	4.1521	2.1619	3.3680	2.4547	2.4734	3.1392	1.7700		4.8399	4.3177	4.7154	2.4857	3.0751	2.5399	3.6193
H12	3.4896	2.1769	4.7042	1.0938	6.0126	3.8757	3.7459	2.5211	2.5106	4.8348	4.8399		1.7710	1.7759	6.8682	6.2525	6.1967	4.7208
H13	2.8076	2.1698	4.1967	1.0952	5.2418	3.3333	2.5472	2.5143	3.0769	4.7122	4.3177	1.7710		1.7716	6.1887	5.5489	5.1343	3.9240
H14	2.7770	2.1613	4.2216	1.0916	5.2312	2.5653	3.0534	3.0715	2.5134	4.4236	4.7154	1.7759	1.7716		6.2211	5.2152	5.3816	3.3246
H15	3.4990	4.7070	2.1787	6.0096	1.0932	3.9822	3.7763	4.7990	4.8708	2.5356	2.4857	6.8682	6.1887	6.2211		1.7619	1.7696	3.7014
H16	2.8485	4.2371	2.1749	5.2968	1.0941	2.7033	3.2339	4.7222	4.3587	2.4906	3.0751	6.2525	5.5489	5.2152	1.7619		1.7773	2.2117
H17	2.7854	4.2179	2.1747	5.2092	1.0959	3.2856	2.5871	4.4086	4.7243	3.0778	2.5399	6.1967	5.1343	5.3816	1.7696	1.7773		2.8087
H18	1.9380	3.1881	2.6562	3.6897	2.6516	0.9599	2.2441	4.0309	3.4814	3.0838	3.6193	4.7208	3.9240	3.3246	3.7014	2.2117	2.8087

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	112.709	C1	C2	H8	108.366
C1	C2	H9	107.618	C1	C3	C5	113.039
C1	C3	H10	108.066	C1	C3	H11	108.312
C1	O6	H18	106.826	C2	C1	C3	112.348
C2	C1	O6	106.416	C2	C1	H7	108.522
C2	C4	H12	111.194	C2	C4	H13	110.544
C2	C4	H14	110.087	C3	C1	O6	111.254
C3	C1	H7	108.576	C3	C5	H15	111.287
C3	C5	H16	110.926	C3	C5	H17	110.807
C4	C2	H8	110.388	C4	C2	H9	110.154
C5	C3	H10	109.905	C5	C3	H11	109.739
O6	C1	H7	109.663	H8	C2	H9	107.421
H10	C3	H11	107.616	H12	C4	H13	108.006
H12	C4	H14	108.709	H13	C4	H14	108.215
H15	C5	H16	107.320	H15	C5	H17	107.868
H16	C5	H17	108.492

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

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