CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-272.848556
Energy at 298.15K	-272.861740
Nuclear repulsion energy	251.955581

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3658	3638	2.85
2	A	3032	3015	32.61
3	A	3023	3006	38.09
4	A	3019	3003	64.57
5	A	3012	2995	32.89
6	A	2989	2973	33.94
7	A	2962	2945	4.31
8	A	2957	2941	41.18
9	A	2952	2935	19.15
10	A	2947	2931	43.30
11	A	2936	2920	5.42
12	A	2854	2838	56.51
13	A	1476	1468	2.11
14	A	1465	1457	3.61
15	A	1463	1455	1.60
16	A	1461	1453	3.93
17	A	1456	1448	1.42
18	A	1444	1436	0.49
19	A	1382	1374	16.18
20	A	1377	1369	4.99
21	A	1367	1359	8.93
22	A	1348	1341	8.26
23	A	1333	1326	4.06
24	A	1293	1286	0.45
25	A	1281	1274	13.42
26	A	1248	1241	7.03
27	A	1216	1210	16.37
28	A	1154	1147	10.15
29	A	1104	1098	18.10
30	A	1062	1056	39.56
31	A	1043	1037	5.58
32	A	997	992	4.04
33	A	974	969	5.26
34	A	924	918	14.04
35	A	879	875	26.15
36	A	854	849	0.30
37	A	808	803	0.17
38	A	730	726	2.22
39	A	474	471	5.82
40	A	433	430	1.15
41	A	395	393	7.57
42	A	309	308	1.09
43	A	282	280	92.55
44	A	253	252	0.59
45	A	237	236	0.53
46	A	177	176	1.15
47	A	108	108	0.01
48	A	77	77	0.39

Unscaled Zero Point Vibrational Energy (zpe) 35110.3 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 34917.2 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 BLYP/6-31G(2df,p)

A	B	C
0.22845	0.05629	0.04861

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.562	1.301	0.212
H2	-0.894	2.117	-0.104
H3	-2.571	1.541	-0.164
H4	-1.601	1.284	1.313
O5	-1.992	-1.117	0.075
H6	-2.888	-0.844	-0.188
C7	-1.089	-0.063	-0.329
H8	-1.048	-0.010	-1.439
C9	0.299	-0.488	0.187
H10	0.281	-0.484	1.292
C11	2.845	-0.143	0.154
H12	3.666	0.486	-0.226
H13	2.908	-0.145	1.255
H14	3.026	-1.174	-0.190
C15	1.473	0.373	-0.326
H16	1.456	0.395	-1.431
H17	1.345	1.420	0.003
H18	0.453	-1.538	-0.116

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.1015	1.1035	1.1018	2.4588	2.5530	1.5406	2.1693	2.5813	2.7835	4.6377	5.3087	4.8118	5.2277	3.2182	3.5526	2.9165	3.4962
H2	1.1015		1.7747	1.7897	3.4198	3.5711	2.2000	2.5161	2.8803	3.1778	4.3766	4.8441	4.6279	5.1188	2.9479	3.2005	2.3472	3.8955
H3	1.1035	1.7747		1.7856	2.7301	2.4056	2.1892	2.5195	3.5325	3.7888	5.6808	6.3257	5.9052	6.2204	4.2120	4.3737	3.9213	4.3156
H4	1.1018	1.7897	1.7856		2.7289	2.9048	2.1840	3.0906	2.8316	2.5824	4.8111	5.5447	4.7300	5.4502	3.6003	4.2022	3.2269	3.7714
O5	2.4588	3.4198	2.7301	2.7289		0.9732	1.4452	2.0990	2.3784	2.6543	4.9347	5.8879	5.1320	5.0245	3.7925	4.0542	4.1917	2.4880
H6	2.5530	3.5711	2.4056	2.9048	0.9732		1.9661	2.3753	3.2291	3.5161	5.7861	6.6875	6.0132	5.9226	4.5295	4.6845	4.8038	3.4129
C7	1.5406	2.2000	2.1892	2.1840	1.4452	1.9661		1.1119	1.5414	2.1640	3.9650	4.7878	4.3000	4.2646	2.5988	2.8106	2.8691	2.1450
H8	2.1693	2.5161	2.5195	3.0906	2.0990	2.3753	1.1119		2.1656	3.0742	4.2092	4.8932	4.7881	4.4174	2.7826	2.5367	3.1385	2.5177
C9	2.5813	2.8803	3.5325	2.8316	2.3784	3.2291	1.5414	2.1656		1.1050	2.5695	3.5288	2.8390	2.8363	1.5434	2.1760	2.1832	1.1037
H10	2.7835	3.1778	3.7888	2.5824	2.6543	3.5161	2.1640	3.0742	1.1050		2.8263	3.8346	2.6487	3.1945	2.1850	3.0932	2.5339	1.7671
C11	4.6377	4.3766	5.6808	4.8111	4.9347	5.7861	3.9650	4.2092	2.5695	2.8263		1.1014	1.1025	1.1024	1.5430	2.1757	2.1715	2.7828
H12	5.3087	4.8441	6.3257	5.5447	5.8879	6.6875	4.7878	4.8932	3.5288	3.8346	1.1014		1.7796	1.7801	2.1983	2.5191	2.5121	3.7990
H13	4.8118	4.6279	5.9052	4.7300	5.1320	6.0132	4.3000	4.7881	2.8390	2.6487	1.1025	1.7796		1.7777	2.1970	3.1007	2.5417	3.1376
H14	5.2277	5.1188	6.2204	5.4502	5.0245	5.9226	4.2646	4.4174	2.8363	3.1945	1.1024	1.7801	1.7777		2.1966	2.5435	3.0969	2.5992
C15	3.2182	2.9479	4.2120	3.6003	3.7925	4.5295	2.5988	2.7826	1.5434	2.1850	1.5430	2.1983	2.1970	2.1966		1.1053	1.1040	2.1767
H16	3.5526	3.2005	4.3737	4.2022	4.0542	4.6845	2.8106	2.5367	2.1760	3.0932	2.1757	2.5191	3.1007	2.5435	1.1053		1.7652	2.5440
H17	2.9165	2.3472	3.9213	3.2269	4.1917	4.8038	2.8691	3.1385	2.1832	2.5339	2.1715	2.5121	2.5417	3.0969	1.1040	1.7652		3.0916
H18	3.4962	3.8955	4.3156	3.7714	2.4880	3.4129	2.1450	2.5177	1.1037	1.7671	2.7828	3.7990	3.1376	2.5992	2.1767	2.5440	3.0916

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	110.833	C1	C7	H8	108.660
C1	C7	C9	113.764	H2	C1	H3	107.189
H2	C1	H4	108.640	H2	C1	C7	111.671
H3	C1	H4	108.129	H3	C1	C7	110.694
H4	C1	C7	110.388	O5	C7	H8	109.653
O5	C7	C9	105.520	H6	O5	C7	107.156
C7	C9	H10	108.592	C7	C9	C15	114.802
C7	C9	H18	107.212	H8	C7	C9	108.317
C9	C15	C11	112.716	C9	C15	H16	109.364
C9	C15	H17	109.998	H10	C9	C15	110.077
H10	C9	H18	106.276	C11	C15	H16	109.366
C11	C15	H17	109.115	H12	C11	H13	107.697
H12	C11	H14	107.748	H12	C11	C15	111.372
H13	C11	H14	107.455	H13	C11	C15	111.205
H14	C11	C15	111.179	C15	C9	H18	109.508
H16	C15	H17	106.061

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.361
2	H	0.104
3	H	0.086
4	H	0.107
5	O	-0.392
6	H	0.257
7	C	0.124
8	H	0.041
9	C	-0.109
10	H	0.079
11	C	-0.340
12	H	0.094
13	H	0.100
14	H	0.101
15	C	-0.135
16	H	0.078
17	H	0.081
18	H	0.084

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

	x	y	z	Total
	-0.351	1.171	-0.574	1.350
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.111	-1.599	1.411
y	-1.599	-41.995	0.634
z	1.411	0.634	-39.667

Traceless
	x	y	z
x	4.720	-1.599	1.411
y	-1.599	-4.106	0.634
z	1.411	0.634	-0.614

Polar
3z²-r²	-1.229
x²-y²	5.884
xy	-1.599
xz	1.411
yz	0.634

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

	x	y	z
x	11.009	-0.110	0.051
y	-0.110	8.709	-0.059
z	0.051	-0.059	8.085

<r²> (average value of r²) Å²

<r²>	244.174
(<r²>)^1/2	15.626

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

using model chemistry: BLYP/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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