CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-272.954951
Energy at 298.15K	-272.968379
Nuclear repulsion energy	254.816087

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3877	3715	20.14
2	A	3147	3016	26.14
3	A	3136	3006	35.12
4	A	3131	3001	68.32
5	A	3127	2997	26.28
6	A	3108	2978	26.28
7	A	3081	2953	1.49
8	A	3055	2928	59.39
9	A	3051	2923	16.70
10	A	3050	2922	30.50
11	A	3044	2917	5.56
12	A	2993	2868	44.82
13	A	1491	1429	8.02
14	A	1483	1421	1.09
15	A	1479	1418	4.60
16	A	1477	1416	8.66
17	A	1474	1413	1.98
18	A	1465	1404	0.74
19	A	1422	1363	22.91
20	A	1401	1343	16.11
21	A	1398	1340	10.68
22	A	1378	1321	2.54
23	A	1360	1303	2.23
24	A	1318	1263	0.67
25	A	1300	1246	25.37
26	A	1278	1225	3.69
27	A	1240	1188	10.71
28	A	1181	1132	12.89
29	A	1148	1100	28.14
30	A	1109	1062	15.33
31	A	1102	1056	41.64
32	A	1061	1017	6.10
33	A	1003	961	3.66
34	A	965	925	6.55
35	A	920	882	20.04
36	A	872	835	0.44
37	A	845	809	0.11
38	A	742	711	2.70
39	A	490	469	6.76
40	A	450	431	1.08
41	A	414	396	9.32
42	A	322	308	3.01
43	A	291	279	102.64
44	A	258	247	0.19
45	A	240	230	0.72
46	A	184	176	1.60
47	A	112	108	0.06
48	A	82	79	0.59

Unscaled Zero Point Vibrational Energy (zpe) 36276.6 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 34763.8 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.23375	0.05790	0.04986

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.520	1.290	0.203
H2	-0.854	2.091	-0.143
H3	-2.532	1.533	-0.151
H4	-1.531	1.289	1.300
O5	-1.981	-1.092	0.079
H6	-2.869	-0.836	-0.182
C7	-1.075	-0.065	-0.324
H8	-1.042	-0.025	-1.429
C9	0.295	-0.497	0.178
H10	0.268	-0.531	1.278
C11	2.807	-0.153	0.137
H12	3.621	0.497	-0.210
H13	2.878	-0.221	1.231
H14	2.983	-1.157	-0.270
C15	1.447	0.383	-0.293
H16	1.418	0.466	-1.391
H17	1.323	1.404	0.095
H18	0.458	-1.530	-0.161

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0970	1.0988	1.0977	2.4297	2.5472	1.5210	2.1496	2.5473	2.7694	4.5619	5.2182	4.7625	5.1474	3.1420	3.4421	2.8477	3.4639
H2	1.0970		1.7677	1.7845	3.3834	3.5531	2.1747	2.4829	2.8496	3.1863	4.3033	4.7513	4.6002	5.0295	2.8696	3.0591	2.2958	3.8511
H3	1.0988	1.7677		1.7802	2.6917	2.3924	2.1690	2.5052	3.4951	3.7601	5.6059	6.2394	5.8520	6.1373	4.1438	4.2744	3.8650	4.2798
H4	1.0977	1.7845	1.7802		2.7138	2.9160	2.1637	3.0682	2.7896	2.5589	4.7168	5.4265	4.6602	5.3691	3.4967	4.0757	3.1003	3.7466
O5	2.4297	3.3834	2.6917	2.7138		0.9608	1.4273	2.0714	2.3539	2.6092	4.8794	5.8295	5.0683	4.9766	3.7501	4.0166	4.1410	2.4893
H6	2.5472	3.5531	2.3924	2.9160	0.9608		1.9579	2.3556	3.2022	3.4733	5.7262	6.6254	5.9497	5.8621	4.4865	4.6402	4.7614	3.3990
C7	1.5210	2.1747	2.1690	2.1637	1.4273	1.9579		1.1056	1.5214	2.1417	3.9104	4.7306	4.2504	4.2031	2.5617	2.7625	2.8437	2.1265
H8	2.1496	2.4829	2.5052	3.0682	2.0714	2.3556	1.1056		2.1429	3.0492	4.1579	4.8482	4.7413	4.3398	2.7666	2.5089	3.1562	2.4742
C9	2.5473	2.8496	3.4951	2.7896	2.3539	3.2022	1.5214	2.1429		1.1005	2.5363	3.4929	2.8029	2.8045	1.5247	2.1559	2.1633	1.0992
H10	2.7694	3.1863	3.7601	2.5589	2.6092	3.4733	2.1417	3.0492	1.1005		2.8092	3.8093	2.6283	3.1874	2.1665	3.0716	2.5016	1.7618
C11	4.5619	4.3033	5.6059	4.7168	4.8794	5.7262	3.9104	4.1579	2.5363	2.8092		1.0972	1.0984	1.0983	1.5239	2.1557	2.1511	2.7392
H12	5.2182	4.7513	6.2394	5.4265	5.8295	6.6254	4.7306	4.8482	3.4929	3.8093	1.0972		1.7731	1.7736	2.1783	2.4998	2.4891	3.7564
H13	4.7625	4.6002	5.8520	4.6602	5.0683	5.9497	4.2504	4.7413	2.8029	2.6283	1.0984	1.7731		1.7719	2.1760	3.0784	2.5197	3.0829
H14	5.1474	5.0295	6.1373	5.3691	4.9766	5.8621	4.2031	4.3398	2.8045	3.1874	1.0983	1.7736	1.7719		2.1760	2.5186	3.0742	2.5548
C15	3.1420	2.8696	4.1438	3.4967	3.7501	4.4865	2.5617	2.7666	1.5247	2.1665	1.5239	2.1783	2.1760	2.1760		1.1009	1.0992	2.1575
H16	3.4421	3.0591	4.2744	4.0757	4.0166	4.6402	2.7625	2.5089	2.1559	3.0716	2.1557	2.4998	3.0784	2.5186	1.1009		1.7595	2.5325
H17	2.8477	2.2958	3.8650	3.1003	4.1410	4.7614	2.8437	3.1562	2.1633	2.5016	2.1511	2.4891	2.5197	3.0742	1.0992	1.7595		3.0695
H18	3.4639	3.8511	4.2798	3.7466	2.4893	3.3990	2.1265	2.4742	1.0992	1.7618	2.7392	3.7564	3.0829	2.5548	2.1575	2.5325	3.0695

picture of 2-Pentanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	O5	110.955	C1	C7	H8	108.819
C1	C7	C9	113.702	H2	C1	H3	107.224
H2	C1	H4	108.801	H2	C1	C7	111.304
H3	C1	H4	108.277	H3	C1	C7	110.740
H4	C1	C7	110.384	O5	C7	H8	109.070
O5	C7	C9	105.887	H6	O5	C7	108.564
C7	C9	H10	108.469	C7	C9	C15	114.487
C7	C9	H18	107.377	H8	C7	C9	108.280
C9	C15	C11	112.599	C9	C15	H16	109.334
C9	C15	H17	110.008	H10	C9	C15	110.181
H10	C9	H18	106.436	C11	C15	H16	109.375
C11	C15	H17	109.111	H12	C11	H13	107.724
H12	C11	H14	107.767	H12	C11	C15	111.381
H13	C11	H14	107.539	H13	C11	C15	111.126
H14	C11	C15	111.126	C15	C9	H18	109.551
H16	C15	H17	106.210

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.455
2	H	-0.115
3	H	-0.202
4	H	-0.058
5	O	-0.617
6	H	0.128
7	C	0.703
8	H	-0.386
9	C	0.450
10	H	-0.274
11	C	0.455
12	H	-0.129
13	H	-0.112
14	H	-0.133
15	C	0.664
16	H	-0.278
17	H	-0.331
18	H	-0.221

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.230	1.413	-0.721	1.603
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.690	-2.012	1.667
y	-2.012	-42.723	0.784
z	1.667	0.784	-40.020

Traceless
	x	y	z
x	4.682	-2.012	1.667
y	-2.012	-4.368	0.784
z	1.667	0.784	-0.314

Polar
3z²-r²	-0.628
x²-y²	6.033
xy	-2.012
xz	1.667
yz	0.784

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.982	-0.148	0.020
y	-0.148	9.948	-0.103
z	0.020	-0.103	9.203

<r²> (average value of r²) Å²

<r²>	238.918
(<r²>)^1/2	15.457

All results from a given calculation for C₅H₁₂O (2-Pentanol)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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 (2-Pentanol)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₂O (2-Pentanol)