CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-272.941896
Energy at 298.15K	-272.955085
Nuclear repulsion energy	252.249200

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 BLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3663	3652	6.38
2	A	3020	3011	34.27
3	A	3010	3001	45.76
4	A	3008	2999	70.70
5	A	3002	2993	30.69
6	A	2983	2974	27.96
7	A	2956	2947	6.54
8	A	2954	2945	47.79
9	A	2950	2941	18.55
10	A	2946	2937	39.53
11	A	2934	2925	6.25
12	A	2873	2864	47.70
13	A	1479	1475	5.30
14	A	1468	1464	5.48
15	A	1465	1461	2.53
16	A	1462	1458	3.57
17	A	1461	1456	2.70
18	A	1450	1446	0.52
19	A	1382	1378	0.79
20	A	1374	1370	12.94
21	A	1370	1366	18.24
22	A	1349	1345	6.33
23	A	1332	1328	2.40
24	A	1297	1293	0.75
25	A	1284	1280	11.06
26	A	1251	1247	6.88
27	A	1215	1211	19.36
28	A	1153	1149	11.06
29	A	1099	1096	13.65
30	A	1062	1059	39.72
31	A	1032	1028	3.93
32	A	989	986	1.97
33	A	980	977	6.97
34	A	915	912	15.36
35	A	873	871	37.86
36	A	858	856	0.24
37	A	806	804	0.47
38	A	732	730	2.46
39	A	477	475	6.62
40	A	435	434	1.48
41	A	397	395	7.75
42	A	310	309	1.22
43	A	261	260	96.16
44	A	250	250	0.56
45	A	234	234	0.92
46	A	177	177	1.41
47	A	108	108	0.01
48	A	78	78	0.49

Unscaled Zero Point Vibrational Energy (zpe) 35080.9 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 34975.6 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 BLYP/cc-pVTZ

A	B	C
0.22903	0.05636	0.04865

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.558	1.302	0.211
H2	-0.895	2.116	-0.108
H3	-2.565	1.536	-0.162
H4	-1.593	1.286	1.307
O5	-1.995	-1.115	0.080
H6	-2.888	-0.868	-0.216
C7	-1.085	-0.057	-0.327
H8	-1.052	-0.014	-1.431
C9	0.300	-0.486	0.185
H10	0.280	-0.487	1.285
C11	2.843	-0.146	0.153
H12	3.660	0.481	-0.223
H13	2.905	-0.154	1.250
H14	3.020	-1.172	-0.195
C15	1.473	0.373	-0.323
H16	1.457	0.399	-1.423
H17	1.350	1.414	0.009
H18	0.452	-1.530	-0.125

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0974	1.0989	1.0974	2.4589	2.5806	1.5358	2.1635	2.5785	2.7811	4.6333	5.3007	4.8082	5.2200	3.2151	3.5466	2.9170	3.4885
H2	1.0974		1.7686	1.7830	3.4179	3.5902	2.1922	2.5120	2.8784	3.1780	4.3771	4.8418	4.6301	5.1141	2.9485	3.1958	2.3552	3.8868
H3	1.0989	1.7686		1.7791	2.7219	2.4265	2.1809	2.5104	3.5237	3.7793	5.6723	6.3149	5.8967	6.2077	4.2058	4.3666	3.9206	4.3015
H4	1.0974	1.7830	1.7791		2.7264	2.9393	2.1756	3.0791	2.8258	2.5799	4.8022	5.5310	4.7235	5.4394	3.5909	4.1892	3.2188	3.7634
O5	2.4589	3.4179	2.7219	2.7264		0.9723	1.4535	2.0936	2.3818	2.6505	4.9345	5.8844	5.1290	5.0236	3.7960	4.0585	4.1938	2.4905
H6	2.5806	3.5902	2.4265	2.9393	0.9723		1.9807	2.3618	3.2357	3.5268	5.7881	6.6864	6.0185	5.9166	4.5365	4.6851	4.8187	3.4062
C7	1.5358	2.1922	2.1809	2.1756	1.4535	1.9807		1.1054	1.5370	2.1556	3.9578	4.7769	4.2912	4.2561	2.5943	2.8059	2.8642	2.1380
H8	2.1635	2.5120	2.5104	3.0791	2.0936	2.3618	1.1054		2.1588	3.0619	4.2069	4.8902	4.7818	4.4109	2.7852	2.5435	3.1437	2.5033
C9	2.5785	2.8784	3.5237	2.8258	2.3818	3.2357	1.5370	2.1588		1.1005	2.5658	3.5209	2.8343	2.8315	1.5409	2.1699	2.1780	1.0991
H10	2.7811	3.1780	3.7793	2.5799	2.6505	3.5268	2.1556	3.0619	1.1005		2.8216	3.8256	2.6460	3.1885	2.1791	3.0828	2.5266	1.7617
C11	4.6333	4.3771	5.6723	4.8022	4.9345	5.7881	3.9578	4.2069	2.5658	2.8216		1.0972	1.0981	1.0980	1.5400	2.1682	2.1643	2.7763
H12	5.3007	4.8418	6.3149	5.5310	5.8844	6.6864	4.7769	4.8902	3.5209	3.8256	1.0972		1.7726	1.7731	2.1919	2.5100	2.5030	3.7879
H13	4.8082	4.6301	5.8967	4.7235	5.1290	6.0185	4.2912	4.7818	2.8343	2.6460	1.0981	1.7726		1.7715	2.1909	3.0894	2.5327	3.1308
H14	5.2200	5.1141	6.2077	5.4394	5.0236	5.9166	4.2561	4.4109	2.8315	3.1885	1.0980	1.7731	1.7715		2.1907	2.5337	3.0858	2.5943
C15	3.2151	2.9485	4.2058	3.5909	3.7960	4.5365	2.5943	2.7852	1.5409	2.1791	1.5400	2.1919	2.1909	2.1907		1.1007	1.0992	2.1693
H16	3.5466	3.1958	4.3666	4.1892	4.0585	4.6851	2.8059	2.5435	2.1699	3.0828	2.1682	2.5100	3.0894	2.5337	1.1007		1.7592	2.5332
H17	2.9170	2.3552	3.9206	3.2188	4.1938	4.8187	2.8642	3.1437	2.1780	2.5266	2.1643	2.5030	2.5327	3.0858	1.0992	1.7592		3.0806
H18	3.4885	3.8868	4.3015	3.7634	2.4905	3.4062	2.1380	2.5033	1.0991	1.7617	2.7763	3.7879	3.1308	2.5943	2.1693	2.5332	3.0806

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	110.653	C1	C7	H8	108.904
C1	C7	C9	114.093	H2	C1	H3	107.271
H2	C1	H4	108.662	H2	C1	C7	111.632
H3	C1	H4	108.198	H3	C1	C7	110.644
H4	C1	C7	110.314	O5	C7	H8	109.042
O5	C7	C9	105.548	H6	O5	C7	107.817
C7	C9	H10	108.491	C7	C9	C15	114.890
C7	C9	H18	107.230	H8	C7	C9	108.459
C9	C15	C11	112.774	C9	C15	H16	109.320
C9	C15	H17	110.044	H10	C9	C15	110.056
H10	C9	H18	106.437	C11	C15	H16	109.253
C11	C15	H17	109.039	H12	C11	H13	107.692
H12	C11	H14	107.740	H12	C11	C15	111.324
H13	C11	H14	107.537	H13	C11	C15	111.189
H14	C11	C15	111.178	C15	C9	H18	109.372
H16	C15	H17	106.194

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.268
2	H	0.075
3	H	0.070
4	H	0.087
5	O	-0.334
6	H	0.182
7	C	0.125
8	H	0.042
9	C	-0.104
10	H	0.067
11	C	-0.285
12	H	0.088
13	H	0.085
14	H	0.085
15	C	-0.138
16	H	0.070
17	H	0.076
18	H	0.077

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

	x	y	z	Total
	-0.301	1.255	-0.722	1.479
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.276	-1.638	1.701
y	-1.638	-43.203	0.765
z	1.701	0.765	-40.673

Traceless
	x	y	z
x	4.662	-1.638	1.701
y	-1.638	-4.228	0.765
z	1.701	0.765	-0.433

Polar
3z²-r²	-0.867
x²-y²	5.927
xy	-1.638
xz	1.701
yz	0.765

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	244.544
(<r²>)^1/2	15.638

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

using model chemistry: BLYP/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: BLYP/cc-pVTZ

States and conformations

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