CCCBDB calculation results Page

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

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-272.921070
Energy at 298.15K	-272.934326
HF Energy	-272.921070
Nuclear repulsion energy	253.963409

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3739	3687	7.48
2	A	3055	3013	35.25
3	A	3044	3001	48.66
4	A	3041	2998	80.97
5	A	3036	2993	31.70
6	A	3017	2975	27.93
7	A	2989	2947	3.04
8	A	2976	2934	61.93
9	A	2972	2930	29.92
10	A	2971	2929	29.73
11	A	2960	2918	7.63
12	A	2892	2852	54.48
13	A	1484	1463	5.20
14	A	1474	1453	4.91
15	A	1471	1450	1.62
16	A	1470	1450	5.74
17	A	1467	1446	2.03
18	A	1455	1435	0.61
19	A	1391	1371	14.73
20	A	1386	1367	8.18
21	A	1376	1357	13.12
22	A	1362	1343	5.38
23	A	1342	1323	2.89
24	A	1308	1290	1.03
25	A	1290	1272	13.67
26	A	1262	1245	7.23
27	A	1225	1208	15.77
28	A	1162	1145	10.04
29	A	1114	1099	17.26
30	A	1075	1060	44.09
31	A	1055	1041	7.82
32	A	1010	996	5.75
33	A	989	975	4.56
34	A	934	921	16.12
35	A	891	878	30.93
36	A	863	851	0.34
37	A	818	807	0.35
38	A	736	726	2.69
39	A	482	475	6.30
40	A	442	436	1.22
41	A	404	398	8.66
42	A	319	315	0.65
43	A	261	257	54.66
44	A	252	249	36.75
45	A	238	234	7.06
46	A	182	180	1.44
47	A	110	108	0.01
48	A	71	70	0.48

Unscaled Zero Point Vibrational Energy (zpe) 35429.2 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 34933.2 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 B97D3/cc-pVTZ

A	B	C
0.23206	0.05740	0.04946

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.524	1.296	0.206
H2	-0.858	2.097	-0.131
H3	-2.533	1.539	-0.148
H4	-1.537	1.288	1.301
O5	-1.994	-1.099	0.079
H6	-2.880	-0.823	-0.186
C7	-1.078	-0.064	-0.327
H8	-1.043	-0.020	-1.430
C9	0.297	-0.496	0.180
H10	0.273	-0.516	1.277
C11	2.818	-0.153	0.143
H12	3.634	0.487	-0.209
H13	2.880	-0.205	1.236
H14	2.992	-1.163	-0.246
C15	1.455	0.380	-0.304
H16	1.428	0.445	-1.400
H17	1.329	1.405	0.067
H18	0.460	-1.530	-0.148

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0948	1.0968	1.0952	2.4441	2.5467	1.5276	2.1541	2.5554	2.7682	4.5781	5.2376	4.7657	5.1619	3.1581	3.4670	2.8583	3.4714
H2	1.0948		1.7658	1.7797	3.3981	3.5525	2.1808	2.4903	2.8559	3.1770	4.3189	4.7725	4.5981	5.0461	2.8858	3.0929	2.3024	3.8594
H3	1.0968	1.7658		1.7769	2.7020	2.3880	2.1725	2.5090	3.5013	3.7592	5.6200	6.2566	5.8534	6.1511	4.1560	4.2960	3.8704	4.2870
H4	1.0952	1.7797	1.7769		2.7200	2.9110	2.1651	3.0678	2.7931	2.5553	4.7308	5.4457	4.6626	5.3762	3.5141	4.0984	3.1221	3.7451
O5	2.4441	3.3981	2.7020	2.7200		0.9652	1.4404	2.0844	2.3704	2.6293	4.9040	5.8536	5.0883	4.9962	3.7715	4.0346	4.1598	2.5012
H6	2.5467	3.5525	2.3880	2.9110	0.9652		1.9608	2.3596	3.2143	3.4896	5.7466	6.6442	5.9651	5.8816	4.5001	4.6518	4.7686	3.4138
C7	1.5276	2.1808	2.1725	2.1651	1.4404	1.9608		1.1043	1.5273	2.1453	3.9249	4.7450	4.2575	4.2159	2.5711	2.7729	2.8462	2.1322
H8	2.1541	2.4903	2.5090	3.0678	2.0844	2.3596	1.1043		2.1472	3.0504	4.1706	4.8595	4.7462	4.3570	2.7682	2.5138	3.1449	2.4863
C9	2.5554	2.8559	3.5013	2.7931	2.3704	3.2143	1.5273	2.1472		1.0981	2.5448	3.5006	2.8061	2.8085	1.5306	2.1592	2.1658	1.0968
H10	2.7682	3.1770	3.7592	2.5553	2.6293	3.4896	2.1453	3.0504	1.0981		2.8099	3.8093	2.6259	3.1825	2.1681	3.0705	2.5038	1.7589
C11	4.5781	4.3189	5.6200	4.7308	4.9040	5.7466	3.9249	4.1706	2.5448	2.8099		1.0950	1.0960	1.0959	1.5305	2.1615	2.1564	2.7463
H12	5.2376	4.7725	6.2566	5.4457	5.8536	6.6442	4.7450	4.8595	3.5006	3.8093	1.0950		1.7704	1.7709	2.1838	2.5075	2.4964	3.7613
H13	4.7657	4.5981	5.8534	4.6626	5.0883	5.9651	4.2575	4.7462	2.8061	2.6259	1.0960	1.7704		1.7678	2.1784	3.0792	2.5227	3.0869
H14	5.1619	5.0461	6.1511	5.3762	4.9962	5.8816	4.2159	4.3570	2.8085	3.1825	1.0959	1.7709	1.7678		2.1787	2.5230	3.0749	2.5603
C15	3.1581	2.8858	4.1560	3.5141	3.7715	4.5001	2.5711	2.7682	1.5306	2.1681	1.5305	2.1838	2.1784	2.1787		1.0986	1.0968	2.1595
H16	3.4670	3.0929	4.2960	4.0984	4.0346	4.6518	2.7729	2.5138	2.1592	3.0705	2.1615	2.5075	3.0792	2.5230	1.0986		1.7558	2.5315
H17	2.8583	2.3024	3.8704	3.1221	4.1598	4.7686	2.8462	3.1449	2.1658	2.5038	2.1564	2.4964	2.5227	3.0749	1.0968	1.7558		3.0682
H18	3.4714	3.8594	4.2870	3.7451	2.5012	3.4138	2.1322	2.4863	1.0968	1.7589	2.7463	3.7613	3.0869	2.5603	2.1595	2.5315	3.0682

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	111.201	C1	C7	H8	108.343
C1	C7	C9	113.093	H2	C1	H3	107.478
H2	C1	H4	108.744	H2	C1	C7	111.749
H3	C1	H4	108.234	H3	C1	C7	110.459
H4	C1	C7	110.069	O5	C7	H8	109.973
O5	C7	C9	106.268	H6	O5	C7	108.576
C7	C9	H10	108.355	C7	C9	C15	114.479
C7	C9	H18	107.553	H8	C7	C9	107.892
C9	C15	C11	112.419	C9	C15	H16	109.337
C9	C15	H17	109.910	H10	C9	C15	109.960
H10	C9	H18	106.630	C11	C15	H16	109.472
C11	C15	H17	109.181	H12	C11	H13	107.817
H12	C11	H14	107.874	H12	C11	C15	111.389
H13	C11	H14	107.588	H13	C11	C15	110.988
H14	C11	C15	111.021	C15	C9	H18	109.548
H16	C15	H17	106.338

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.253
2	H	0.073
3	H	0.065
4	H	0.083
5	O	-0.330
6	H	0.184
7	C	0.120
8	H	0.036
9	C	-0.091
10	H	0.061
11	C	-0.267
12	H	0.083
13	H	0.079
14	H	0.079
15	C	-0.128
16	H	0.064
17	H	0.072
18	H	0.070

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

	x	y	z	Total
	-0.305	1.272	-0.667	1.469
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.685	-1.741	1.556
y	-1.741	-42.592	0.696
z	1.556	0.696	-40.060

Traceless
	x	y	z
x	4.641	-1.741	1.556
y	-1.741	-4.219	0.696
z	1.556	0.696	-0.421

Polar
3z²-r²	-0.843
x²-y²	5.907
xy	-1.741
xz	1.556
yz	0.696

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

	x	y	z
x	11.960	-0.200	0.058
y	-0.200	9.693	-0.091
z	0.058	-0.091	8.959

<r²> (average value of r²) Å²

<r²>	240.497
(<r²>)^1/2	15.508

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

using model chemistry: B97D3/cc-pVTZ

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: B97D3/cc-pVTZ

States and conformations

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