CCCBDB calculation results Page

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

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-272.841527
Energy at 298.15K	-272.854844
Nuclear repulsion energy	255.083733

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 B1B95/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3822	3674	16.18
2	A	3147	3025	22.99
3	A	3137	3015	30.28
4	A	3131	3009	50.69
5	A	3125	3003	27.72
6	A	3100	2980	34.83
7	A	3075	2955	1.66
8	A	3049	2931	35.76
9	A	3046	2927	38.12
10	A	3045	2926	28.92
11	A	3037	2919	7.21
12	A	2962	2847	60.32
13	A	1480	1422	5.37
14	A	1472	1415	2.66
15	A	1465	1408	7.64
16	A	1464	1408	1.86
17	A	1458	1401	2.97
18	A	1449	1393	1.54
19	A	1416	1361	19.92
20	A	1396	1342	10.43
21	A	1390	1337	19.29
22	A	1369	1316	1.88
23	A	1354	1301	2.44
24	A	1309	1258	0.60
25	A	1294	1243	29.31
26	A	1268	1219	3.60
27	A	1232	1184	11.28
28	A	1175	1129	14.95
29	A	1149	1105	25.82
30	A	1109	1066	2.53
31	A	1100	1057	59.31
32	A	1063	1022	4.83
33	A	998	959	4.32
34	A	958	920	2.79
35	A	918	882	17.18
36	A	869	836	0.54
37	A	843	810	0.16
38	A	746	717	3.32
39	A	481	462	7.14
40	A	436	420	0.93
41	A	406	391	10.70
42	A	309	297	36.62
43	A	297	285	67.56
44	A	257	247	0.38
45	A	235	226	0.16
46	A	165	159	1.31
47	A	112	107	0.00
48	A	77	74	0.38

Unscaled Zero Point Vibrational Energy (zpe) 36095.6 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 34695.1 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 B1B95/cc-pVDZ

A	B	C
0.23447	0.05797	0.05002

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.530	1.283	0.207
H2	-0.861	2.095	-0.111
H3	-2.537	1.528	-0.163
H4	-1.565	1.265	1.306
O5	-1.967	-1.093	0.081
H6	-2.853	-0.835	-0.198
C7	-1.076	-0.065	-0.326
H8	-1.037	-0.015	-1.434
C9	0.295	-0.489	0.175
H10	0.268	-0.513	1.278
C11	2.804	-0.145	0.146
H12	3.624	0.492	-0.214
H13	2.870	-0.185	1.243
H14	2.983	-1.164	-0.229
C15	1.449	0.377	-0.306
H16	1.426	0.436	-1.407
H17	1.320	1.410	0.054
H18	0.450	-1.529	-0.150

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0989	1.1010	1.0998	2.4196	2.5304	1.5191	2.1490	2.5432	2.7575	4.5631	5.2307	4.7521	5.1516	3.1551	3.4724	2.8567	3.4578
H2	1.0989		1.7704	1.7865	3.3805	3.5447	2.1819	2.4968	2.8449	3.1630	4.3028	4.7638	4.5769	5.0407	2.8852	3.1086	2.2920	3.8546
H3	1.1010	1.7704		1.7810	2.6943	2.3850	2.1685	2.4997	3.4933	3.7566	5.6057	6.2479	5.8436	6.1420	4.1516	4.2953	3.8655	4.2750
H4	1.0998	1.7865	1.7810		2.6874	2.8865	2.1611	3.0693	2.7946	2.5534	4.7347	5.4615	4.6657	5.3791	3.5309	4.1221	3.1481	3.7397
O5	2.4196	3.3805	2.6943	2.6874		0.9646	1.4199	2.0791	2.3428	2.6005	4.8644	5.8185	5.0564	4.9599	3.7389	4.0083	4.1322	2.4669
H6	2.5304	3.5447	2.3850	2.8865	0.9646		1.9409	2.3447	3.1888	3.4675	5.7093	6.6116	5.9374	5.8454	4.4709	4.6248	4.7460	3.3759
C7	1.5191	2.1819	2.1685	2.1611	1.4199	1.9409		1.1095	1.5196	2.1397	3.9093	4.7341	4.2480	4.2060	2.5635	2.7714	2.8399	2.1222
H8	2.1490	2.4968	2.4997	3.0693	2.0791	2.3447	1.1095		2.1415	3.0499	4.1548	4.8442	4.7387	4.3506	2.7576	2.5039	3.1308	2.4805
C9	2.5432	2.8449	3.4933	2.7946	2.3428	3.1888	1.5196	2.1415		1.1030	2.5328	3.4923	2.8042	2.8011	1.5211	2.1541	2.1619	1.1013
H10	2.7575	3.1630	3.7566	2.5534	2.6005	3.4675	2.1397	3.0499	1.1030		2.8014	3.8074	2.6226	3.1727	2.1668	3.0744	2.5108	1.7618
C11	4.5631	4.3028	5.6057	4.7347	4.8644	5.7093	3.9093	4.1548	2.5328	2.8014		1.0988	1.1003	1.1002	1.5207	2.1561	2.1516	2.7464
H12	5.2307	4.7638	6.2479	5.4615	5.8185	6.6116	4.7341	4.8442	3.4923	3.8074	1.0988		1.7748	1.7754	2.1799	2.5017	2.4945	3.7631
H13	4.7521	4.5769	5.8436	4.6657	5.0564	5.9374	4.2480	4.7387	2.8042	2.6226	1.1003	1.7748		1.7721	2.1759	3.0816	2.5218	3.0987
H14	5.1516	5.0407	6.1420	5.3791	4.9599	5.8454	4.2060	4.3506	2.8011	3.1727	1.1002	1.7754	1.7721		2.1756	2.5242	3.0776	2.5601
C15	3.1551	2.8852	4.1516	3.5309	3.7389	4.4709	2.5635	2.7576	1.5211	2.1668	1.5207	2.1799	2.1759	2.1756		1.1033	1.1019	2.1579
H16	3.4724	3.1086	4.2953	4.1221	4.0083	4.6248	2.7714	2.5039	2.1541	3.0744	2.1561	2.5017	3.0816	2.5242	1.1033		1.7599	2.5291
H17	2.8567	2.2920	3.8655	3.1481	4.1322	4.7460	2.8399	3.1308	2.1619	2.5108	2.1516	2.4945	2.5218	3.0776	1.1019	1.7599		3.0727
H18	3.4578	3.8546	4.2750	3.7397	2.4669	3.3759	2.1222	2.4805	1.1013	1.7618	2.7464	3.7631	3.0987	2.5601	2.1579	2.5291	3.0727

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	110.782	C1	C7	H8	108.681
C1	C7	C9	113.634	H2	C1	H3	107.176
H2	C1	H4	108.685	H2	C1	C7	111.907
H3	C1	H4	108.044	H3	C1	C7	110.702
H4	C1	C7	110.194	O5	C7	H8	109.958
O5	C7	C9	105.637	H6	O5	C7	107.430
C7	C9	H10	108.302	C7	C9	C15	114.929
C7	C9	H18	107.055	H8	C7	C9	108.069
C9	C15	C11	112.746	C9	C15	H16	109.298
C9	C15	H17	109.988	H10	C9	C15	110.312
H10	C9	H18	106.124	C11	C15	H16	109.479
C11	C15	H17	109.208	H12	C11	H13	107.622
H12	C11	H14	107.677	H12	C11	C15	111.631
H13	C11	H14	107.282	H13	C11	C15	111.220
H14	C11	C15	111.202	C15	C9	H18	109.708
H16	C15	H17	105.891

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.018
2	H	0.030
3	H	0.017
4	H	0.035
5	O	-0.260
6	H	0.137
7	C	0.015
8	H	-0.004
9	C	0.002
10	H	0.019
11	C	-0.031
12	H	0.024
13	H	0.030
14	H	0.030
15	C	-0.094
16	H	0.021
17	H	0.026
18	H	0.023

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

	x	y	z	Total
	-0.431	1.194	-0.669	1.435
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.643	-1.509	1.596
y	-1.509	-41.912	0.686
z	1.596	0.686	-39.573

Traceless
	x	y	z
x	5.099	-1.509	1.596
y	-1.509	-4.304	0.686
z	1.596	0.686	-0.795

Polar
3z²-r²	-1.591
x²-y²	6.269
xy	-1.509
xz	1.596
yz	0.686

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

	x	y	z
x	10.637	-0.188	0.066
y	-0.188	8.615	-0.083
z	0.066	-0.083	8.092

<r²> (average value of r²) Å²

<r²>	238.018
(<r²>)^1/2	15.428

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

using model chemistry: B1B95/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: B1B95/cc-pVDZ

States and conformations

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