CCCBDB calculation results Page

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

Energy calculated at BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-272.865541
Energy at 298.15K	-272.878725
Nuclear repulsion energy	251.457265

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3661	3654	8.12
2	A	3029	3023	32.19
3	A	3019	3013	44.06
4	A	3016	3010	78.61
5	A	3012	3006	28.78
6	A	2995	2989	24.66
7	A	2969	2963	2.73
8	A	2953	2948	60.51
9	A	2950	2944	30.01
10	A	2949	2944	22.97
11	A	2939	2934	6.13
12	A	2889	2883	44.05
13	A	1451	1449	5.30
14	A	1439	1436	1.26
15	A	1437	1435	5.11
16	A	1435	1432	5.52
17	A	1432	1429	2.38
18	A	1423	1421	0.67
19	A	1358	1356	22.97
20	A	1355	1353	5.46
21	A	1347	1345	7.99
22	A	1331	1329	5.82
23	A	1309	1307	2.09
24	A	1278	1276	0.62
25	A	1262	1259	14.93
26	A	1237	1234	4.92
27	A	1200	1198	13.98
28	A	1140	1137	9.33
29	A	1087	1085	11.84
30	A	1058	1056	34.98
31	A	1035	1033	11.00
32	A	992	990	7.22
33	A	969	967	4.97
34	A	913	911	13.28
35	A	871	869	36.99
36	A	847	845	0.45
37	A	804	802	1.26
38	A	721	719	1.83
39	A	474	474	6.74
40	A	436	435	0.97
41	A	397	397	8.15
42	A	312	312	2.37
43	A	285	285	95.73
44	A	246	246	0.09
45	A	229	229	0.24
46	A	180	179	1.50
47	A	107	107	0.10
48	A	80	79	0.57

Unscaled Zero Point Vibrational Energy (zpe) 34928.2 cm^-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 34861.8 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 BLYP/aug-cc-pVDZ

A	B	C
0.22715	0.05627	0.04847

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.549	1.309	0.208
H2	-0.881	2.120	-0.136
H3	-2.568	1.546	-0.154
H4	-1.565	1.304	1.313
O5	-2.006	-1.115	0.080
H6	-2.905	-0.862	-0.200
C7	-1.086	-0.057	-0.329
H8	-1.058	-0.020	-1.441
C9	0.299	-0.497	0.182
H10	0.275	-0.518	1.290
C11	2.847	-0.154	0.144
H12	3.666	0.494	-0.218
H13	2.916	-0.202	1.247
H14	3.023	-1.174	-0.248
C15	1.471	0.384	-0.305
H16	1.446	0.448	-1.412
H17	1.348	1.418	0.069
H18	0.459	-1.540	-0.151

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.1058	1.1070	1.1058	2.4702	2.5919	1.5391	2.1734	2.5836	2.7993	4.6331	5.2960	4.8268	5.2230	3.1999	3.5124	2.9027	3.5038
H2	1.1058		1.7818	1.7983	3.4323	3.6048	2.1955	2.5127	2.8882	3.2142	4.3756	4.8303	4.6608	5.1097	2.9285	3.1372	2.3462	3.8979
H3	1.1070	1.7818		1.7943	2.7308	2.4328	2.1908	2.5272	3.5363	3.7987	5.6830	6.3229	5.9239	6.2187	4.2056	4.3476	3.9246	4.3229
H4	1.1058	1.7983	1.7943		2.7516	2.9632	2.1864	3.0976	2.8277	2.5895	4.7911	5.5106	4.7274	5.4435	3.5612	4.1505	3.1695	3.7856
O5	2.4702	3.4323	2.7308	2.7516		0.9751	1.4605	2.1000	2.3881	2.6496	4.9468	5.9034	5.1394	5.0401	3.8055	4.0722	4.2033	2.5111
H6	2.5919	3.6048	2.4328	2.9632	0.9751		1.9934	2.3787	3.2468	3.5280	5.8048	6.7097	6.0337	5.9365	4.5508	4.7026	4.8333	3.4312
C7	1.5391	2.1955	2.1908	2.1864	1.4605	1.9934		1.1130	1.5397	2.1642	3.9616	4.7852	4.3028	4.2589	2.5944	2.7996	2.8739	2.1483
H8	2.1734	2.5127	2.5272	3.0976	2.1000	2.3787	1.1130		2.1687	3.0795	4.2162	4.9075	4.8011	4.4062	2.8018	2.5480	3.1844	2.5050
C9	2.5836	2.8882	3.5363	2.8277	2.3881	3.2468	1.5397	2.1687		1.1084	2.5710	3.5331	2.8405	2.8405	1.5449	2.1793	2.1867	1.1071
H10	2.7993	3.2142	3.7987	2.5895	2.6496	3.5280	2.1642	3.0795	1.1084		2.8394	3.8474	2.6602	3.2176	2.1885	3.0994	2.5285	1.7766
C11	4.6331	4.3756	5.6830	4.7911	4.9468	5.8048	3.9616	4.2162	2.5710	2.8394		1.1058	1.1067	1.1066	1.5436	2.1776	2.1733	2.7768
H12	5.2960	4.8303	6.3229	5.5106	5.9034	6.7097	4.7852	4.9075	3.5331	3.8474	1.1058		1.7873	1.7876	2.2000	2.5214	2.5123	3.7990
H13	4.8268	4.6608	5.9239	4.7274	5.1394	6.0337	4.3028	4.8011	2.8405	2.6602	1.1067	1.7873		1.7864	2.2000	3.1067	2.5438	3.1276
H14	5.2230	5.1097	6.2187	5.4435	5.0401	5.9365	4.2589	4.4062	2.8405	3.2176	1.1066	1.7876	1.7864		2.1999	2.5437	3.1027	2.5928
C15	3.1999	2.9285	4.2056	3.5612	3.8055	4.5508	2.5944	2.8018	1.5449	2.1885	1.5436	2.2000	2.2000	2.1999		1.1089	1.1072	2.1795
H16	3.5124	3.1372	4.3476	4.1505	4.0722	4.7026	2.7996	2.5480	2.1793	3.0994	2.1776	2.5214	3.1067	2.5437	1.1089		1.7738	2.5525
H17	2.9027	2.3462	3.9246	3.1695	4.2033	4.8333	2.8739	3.1844	2.1867	2.5285	2.1733	2.5123	2.5438	3.1027	1.1072	1.7738		3.0973
H18	3.5038	3.8979	4.3229	3.7856	2.5111	3.4312	2.1483	2.5050	1.1071	1.7766	2.7768	3.7990	3.1276	2.5928	2.1795	2.5525	3.0973

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	110.847	C1	C7	H8	109.015
C1	C7	C9	114.107	H2	C1	H3	107.262
H2	C1	H4	108.800	H2	C1	C7	111.163
H3	C1	H4	108.357	H3	C1	C7	110.715
H4	C1	C7	110.437	O5	C7	H8	108.623
O5	C7	C9	105.464	H6	O5	C7	108.205
C7	C9	H10	108.526	C7	C9	C15	114.510
C7	C9	H18	107.390	H8	C7	C9	108.613
C9	C15	C11	112.701	C9	C15	H16	109.310
C9	C15	H17	109.984	H10	C9	C15	110.049
H10	C9	H18	106.621	C11	C15	H16	109.269
C11	C15	H17	109.034	H12	C11	H13	107.762
H12	C11	H14	107.802	H12	C11	C15	111.201
H13	C11	H14	107.628	H13	C11	C15	111.140
H14	C11	C15	111.139	C15	C9	H18	109.425
H16	C15	H17	106.341

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.967
2	H	-0.329
3	H	-0.417
4	H	-0.277
5	O	-0.508
6	H	0.075
7	C	1.135
8	H	-0.701
9	C	0.946
10	H	-0.532
11	C	1.018
12	H	-0.350
13	H	-0.330
14	H	-0.356
15	C	1.286
16	H	-0.544
17	H	-0.593
18	H	-0.489

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

	x	y	z	Total
	-0.150	1.422	-0.743	1.611
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.089	-2.057	1.734
y	-2.057	-43.885	0.812
z	1.734	0.812	-41.133

Traceless
	x	y	z
x	4.420	-2.057	1.734
y	-2.057	-4.275	0.812
z	1.734	0.812	-0.146

Polar
3z²-r²	-0.291
x²-y²	5.797
xy	-2.057
xz	1.734
yz	0.812

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

	x	y	z
x	12.994	-0.127	0.023
y	-0.127	10.745	-0.106
z	0.023	-0.106	9.862

<r²> (average value of r²) Å²

<r²>	245.746
(<r²>)^1/2	15.676

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

using model chemistry: BLYP/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: BLYP/aug-cc-pVDZ

States and conformations

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