CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-273.000480
Energy at 298.15K	-273.013915
Nuclear repulsion energy	253.819489

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 B3LYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3810	3661	6.57
2	A	3125	3002	30.29
3	A	3113	2991	39.25
4	A	3109	2987	67.16
5	A	3103	2981	31.75
6	A	3082	2961	32.11
7	A	3055	2935	4.55
8	A	3040	2921	41.67
9	A	3036	2917	21.54
10	A	3034	2915	35.41
11	A	3023	2904	9.90
12	A	2956	2840	56.45
13	A	1526	1467	3.54
14	A	1516	1456	1.83
15	A	1515	1455	3.73
16	A	1512	1453	5.38
17	A	1509	1449	1.51
18	A	1498	1439	0.33
19	A	1436	1379	16.40
20	A	1429	1373	4.24
21	A	1424	1368	14.79
22	A	1402	1347	9.76
23	A	1386	1331	4.61
24	A	1334	1282	0.84
25	A	1319	1268	16.31
26	A	1289	1239	7.83
27	A	1252	1202	19.60
28	A	1191	1145	14.60
29	A	1152	1106	31.83
30	A	1103	1060	47.53
31	A	1087	1044	2.08
32	A	1041	1000	3.25
33	A	1010	970	4.63
34	A	967	929	13.64
35	A	916	880	20.81
36	A	882	847	0.66
37	A	839	807	0.22
38	A	753	723	2.69
39	A	492	473	8.28
40	A	450	432	1.36
41	A	412	395	8.58
42	A	321	308	0.80
43	A	307	295	114.79
44	A	266	256	0.70
45	A	248	238	0.37
46	A	184	177	1.53
47	A	115	110	0.01
48	A	83	80	0.48

Unscaled Zero Point Vibrational Energy (zpe) 36323.0 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 34899.1 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 B3LYP/6-31G**

A	B	C
0.23216	0.05717	0.04933

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.541	1.293	0.208
H2	-0.879	2.102	-0.116
H3	-2.549	1.533	-0.154
H4	-1.567	1.280	1.303
O5	-1.983	-1.099	0.083
H6	-2.869	-0.854	-0.215
C7	-1.083	-0.065	-0.327
H8	-1.048	-0.017	-1.430
C9	0.297	-0.492	0.178
H10	0.274	-0.510	1.276
C11	2.824	-0.147	0.148
H12	3.639	0.489	-0.212
H13	2.887	-0.182	1.241
H14	3.003	-1.161	-0.225
C15	1.460	0.379	-0.311
H16	1.440	0.431	-1.408
H17	1.334	1.409	0.045
H18	0.454	-1.529	-0.144

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0945	1.0968	1.0950	2.4359	2.5593	1.5299	2.1547	2.5625	2.7725	4.5970	5.2592	4.7804	5.1828	3.1800	3.4994	2.8819	3.4739
H2	1.0945		1.7643	1.7785	3.3921	3.5644	2.1868	2.4993	2.8634	3.1765	4.3404	4.7984	4.6090	5.0727	2.9119	3.1374	2.3244	3.8680
H3	1.0968	1.7643		1.7740	2.7026	2.4088	2.1751	2.5065	3.5082	3.7662	5.6371	6.2755	5.8678	6.1712	4.1744	4.3245	3.8894	4.2883
H4	1.0950	1.7785	1.7740		2.7053	2.9235	2.1676	3.0689	2.8071	2.5680	4.7596	5.4798	4.6886	5.4020	3.5471	4.1374	3.1649	3.7506
O5	2.4359	3.3921	2.7026	2.7053		0.9662	1.4310	2.0818	2.3612	2.6199	4.9009	5.8498	5.0889	4.9958	3.7675	4.0354	4.1585	2.4849
H6	2.5593	3.5644	2.4088	2.9235	0.9662		1.9552	2.3430	3.2103	3.4953	5.7479	6.6451	5.9747	5.8797	4.5017	4.6520	4.7799	3.3913
C7	1.5299	2.1868	2.1751	2.1676	1.4310	1.9552		1.1045	1.5303	2.1470	3.9367	4.7562	4.2701	4.2318	2.5815	2.7897	2.8552	2.1305
H8	2.1547	2.4993	2.5065	3.0689	2.0818	2.3430	1.1045		2.1497	3.0519	4.1835	4.8698	4.7591	4.3789	2.7750	2.5288	3.1438	2.4891
C9	2.5625	2.8634	3.5082	2.8071	2.3612	3.2103	1.5303	2.1497		1.0983	2.5508	3.5053	2.8168	2.8166	1.5331	2.1624	2.1696	1.0970
H10	2.7725	3.1765	3.7662	2.5680	2.6199	3.4953	2.1470	3.0519	1.0983		2.8121	3.8128	2.6336	3.1820	2.1715	3.0744	2.5143	1.7571
C11	4.5970	4.3404	5.6371	4.7596	4.9009	5.7479	3.9367	4.1835	2.5508	2.8121		1.0948	1.0958	1.0957	1.5321	2.1610	2.1568	2.7591
H12	5.2592	4.7984	6.2755	5.4798	5.8498	6.6451	4.7562	4.8698	3.5053	3.8128	1.0948		1.7688	1.7692	2.1843	2.5042	2.4954	3.7715
H13	4.7804	4.6090	5.8678	4.6886	5.0889	5.9747	4.2701	4.7591	2.8168	2.6336	1.0958	1.7688		1.7669	2.1818	3.0804	2.5250	3.1067
H14	5.1828	5.0727	6.1712	5.4020	4.9958	5.8797	4.2318	4.3789	2.8166	3.1820	1.0957	1.7692	1.7669		2.1818	2.5252	3.0767	2.5766
C15	3.1800	2.9119	4.1744	3.5471	3.7675	4.5017	2.5815	2.7750	1.5331	2.1715	1.5321	2.1843	2.1818	2.1818		1.0988	1.0973	2.1631
H16	3.4994	3.1374	4.3245	4.1374	4.0354	4.6520	2.7897	2.5288	2.1624	3.0744	2.1610	2.5042	3.0804	2.5252	1.0988		1.7552	2.5320
H17	2.8819	2.3244	3.8894	3.1649	4.1585	4.7799	2.8552	3.1438	2.1696	2.5143	2.1568	2.4954	2.5250	3.0767	1.0973	1.7552		3.0726
H18	3.4739	3.8680	4.2883	3.7506	2.4849	3.3913	2.1305	2.4891	1.0970	1.7571	2.7591	3.7715	3.1067	2.5766	2.1631	2.5320	3.0726

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	110.671	C1	C7	H8	108.676
C1	C7	C9	113.726	H2	C1	H3	107.246
H2	C1	H4	108.637	H2	C1	C7	111.805
H3	C1	H4	108.062	H3	C1	C7	110.724
H4	C1	C7	110.236	O5	C7	H8	109.712
O5	C7	C9	105.706	H6	O5	C7	107.719
C7	C9	H10	108.403	C7	C9	C15	114.848
C7	C9	H18	107.215	H8	C7	C9	108.264
C9	C15	C11	112.647	C9	C15	H16	109.385
C9	C15	H17	110.033	H10	C9	C15	110.124
H10	C9	H18	106.334	C11	C15	H16	109.346
C11	C15	H17	109.104	H12	C11	H13	107.694
H12	C11	H14	107.741	H12	C11	C15	111.427
H13	C11	H14	107.466	H13	C11	C15	111.164
H14	C11	C15	111.163	C15	C9	H18	109.541
H16	C15	H17	106.112

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.328
2	H	0.104
3	H	0.089
4	H	0.114
5	O	-0.549
6	H	0.299
7	C	0.172
8	H	0.068
9	C	-0.162
10	H	0.096
11	C	-0.317
12	H	0.099
13	H	0.104
14	H	0.105
15	C	-0.182
16	H	0.092
17	H	0.094
18	H	0.103

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

	x	y	z	Total
	-0.384	1.265	-0.709	1.500
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.578	-1.695	1.774
y	-1.695	-41.971	0.764
z	1.774	0.764	-39.533

Traceless
	x	y	z
x	5.174	-1.695	1.774
y	-1.695	-4.415	0.764
z	1.774	0.764	-0.759

Polar
3z²-r²	-1.518
x²-y²	6.393
xy	-1.695
xz	1.774
yz	0.764

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

	x	y	z
x	10.231	-0.086	0.057
y	-0.086	8.207	-0.070
z	0.057	-0.070	7.720

<r²> (average value of r²) Å²

<r²>	240.723
(<r²>)^1/2	15.515

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

using model chemistry: B3LYP/6-31G**

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: B3LYP/6-31G**

States and conformations

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