CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-272.620364
Energy at 298.15K	-272.633616
Nuclear repulsion energy	252.916154

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3657	3636	6.27
2	A	3056	3039	24.63
3	A	3050	3032	28.53
4	A	3043	3025	46.66
5	A	3036	3019	29.26
6	A	3008	2991	35.87
7	A	2981	2964	2.95
8	A	2965	2948	36.81
9	A	2959	2942	19.32
10	A	2957	2939	46.95
11	A	2947	2930	6.90
12	A	2856	2840	64.16
13	A	1434	1426	4.54
14	A	1425	1417	3.61
15	A	1421	1413	4.97
16	A	1419	1411	5.62
17	A	1415	1406	2.47
18	A	1406	1397	1.28
19	A	1368	1360	21.39
20	A	1348	1341	0.54
21	A	1344	1336	21.45
22	A	1326	1319	3.21
23	A	1309	1301	2.59
24	A	1272	1265	0.50
25	A	1258	1250	24.32
26	A	1230	1223	3.23
27	A	1196	1189	11.24
28	A	1139	1132	11.05
29	A	1107	1101	18.03
30	A	1076	1069	4.31
31	A	1062	1056	51.27
32	A	1026	1020	10.52
33	A	968	963	4.98
34	A	931	926	4.29
35	A	891	886	20.65
36	A	847	842	0.44
37	A	819	814	0.14
38	A	731	727	3.55
39	A	476	473	6.11
40	A	433	430	1.03
41	A	400	397	9.41
42	A	311	310	11.74
43	A	298	296	85.10
44	A	262	260	0.06
45	A	244	243	0.10
46	A	176	175	1.28
47	A	112	111	0.01
48	A	79	78	0.35

Unscaled Zero Point Vibrational Energy (zpe) 35036.8 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 34833.6 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 PBEPBE/cc-pVDZ

A	B	C
0.23030	0.05701	0.04921

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.545	1.292	0.210
H2	-0.869	2.115	-0.101
H3	-2.559	1.543	-0.170
H4	-1.590	1.270	1.319
O5	-1.981	-1.108	0.080
H6	-2.876	-0.829	-0.196
C7	-1.084	-0.064	-0.328
H8	-1.042	-0.008	-1.447
C9	0.297	-0.489	0.178
H10	0.274	-0.504	1.291
C11	2.825	-0.143	0.152
H12	3.654	0.493	-0.218
H13	2.888	-0.166	1.260
H14	3.009	-1.177	-0.209
C15	1.462	0.375	-0.317
H16	1.444	0.417	-1.429
H17	1.331	1.424	0.029
H18	0.451	-1.543	-0.142

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.1093	1.1110	1.1097	2.4427	2.5372	1.5304	2.1662	2.5630	2.7755	4.6008	5.2780	4.7838	5.1974	3.1884	3.5196	2.8845	3.4852
H2	1.1093		1.7853	1.8024	3.4137	3.5644	2.2011	2.5199	2.8663	3.1778	4.3369	4.8063	4.6010	5.0874	2.9170	3.1614	2.3090	3.8884
H3	1.1110	1.7853		1.7969	2.7244	2.3935	2.1866	2.5177	3.5222	3.7878	5.6511	6.3012	5.8851	6.1964	4.1900	4.3442	3.8961	4.3106
H4	1.1097	1.8024	1.7969		2.7093	2.8907	2.1791	3.0962	2.8213	2.5737	4.7809	5.5199	4.7035	5.4290	3.5771	4.1814	3.1966	3.7699
O5	2.4427	3.4137	2.7244	2.7093		0.9772	1.4353	2.1035	2.3628	2.6294	4.9027	5.8660	5.0977	4.9986	3.7698	4.0410	4.1685	2.4807
H6	2.5372	3.5644	2.3935	2.8907	0.9772		1.9528	2.3673	3.2133	3.4984	5.7530	6.6630	5.9821	5.8950	4.5039	4.6617	4.7772	3.4032
C7	1.5304	2.2011	2.1866	2.1791	1.4353	1.9528		1.1214	1.5313	2.1584	3.9398	4.7726	4.2794	4.2433	2.5842	2.7988	2.8587	2.1398
H8	2.1662	2.5199	2.5177	3.0962	2.1035	2.3673	1.1214		2.1597	3.0778	4.1869	4.8803	4.7749	4.3938	2.7741	2.5214	3.1396	2.5077
C9	2.5630	2.8663	3.5222	2.8213	2.3628	3.2133	1.5313	2.1597		1.1133	2.5517	3.5201	2.8264	2.8240	1.5320	2.1715	2.1788	1.1117
H10	2.7755	3.1778	3.7878	2.5737	2.6294	3.4984	2.1584	3.0778	1.1133		2.8171	3.8335	2.6361	3.1907	2.1833	3.1003	2.5344	1.7779
C11	4.6008	4.3369	5.6511	4.7809	4.9027	5.7530	3.9398	4.1869	2.5517	2.8171		1.1087	1.1103	1.1102	1.5314	2.1731	2.1690	2.7715
H12	5.2780	4.8063	6.3012	5.5199	5.8660	6.6630	4.7726	4.8803	3.5201	3.8335	1.1087		1.7905	1.7910	2.1974	2.5222	2.5151	3.7963
H13	4.7838	4.6010	5.8851	4.7035	5.0977	5.9821	4.2794	4.7749	2.8264	2.6361	1.1103	1.7905		1.7874	2.1934	3.1079	2.5435	3.1302
H14	5.1974	5.0874	6.1964	5.4290	4.9986	5.8950	4.2433	4.3938	2.8240	3.1907	1.1102	1.7910	1.7874		2.1932	2.5453	3.1042	2.5844
C15	3.1884	2.9170	4.1900	3.5771	3.7698	4.5039	2.5842	2.7741	1.5320	2.1833	1.5314	2.1974	2.1934	2.1932		1.1135	1.1123	2.1746
H16	3.5196	3.1614	4.3442	4.1814	4.0410	4.6617	2.7988	2.5214	2.1715	3.1003	2.1731	2.5222	3.1079	2.5453	1.1135		1.7756	2.5460
H17	2.8845	2.3090	3.8961	3.1966	4.1685	4.7772	2.8587	3.1396	2.1788	2.5344	2.1690	2.5151	2.5435	3.1042	1.1123	1.7756		3.0985
H18	3.4852	3.8884	4.3106	3.7699	2.4807	3.4032	2.1398	2.5077	1.1117	1.7779	2.7715	3.7963	3.1302	2.5844	2.1746	2.5460	3.0985

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	110.863	C1	C7	H8	108.566
C1	C7	C9	113.674	H2	C1	H3	107.046
H2	C1	H4	108.636	H2	C1	C7	112.006
H3	C1	H4	108.026	H3	C1	C7	110.748
H4	C1	C7	110.237	O5	C7	H8	110.116
O5	C7	C9	105.541	H6	O5	C7	106.530
C7	C9	H10	108.359	C7	C9	C15	115.039
C7	C9	H18	107.045	H8	C7	C9	108.008
C9	C15	C11	112.808	C9	C15	H16	109.312
C9	C15	H17	109.950	H10	C9	C15	110.241
H10	C9	H18	106.080	C11	C15	H16	109.481
C11	C15	H17	109.229	H12	C11	H13	107.589
H12	C11	H14	107.638	H12	C11	C15	111.679
H13	C11	H14	107.211	H13	C11	C15	111.264
H14	C11	C15	111.245	C15	C9	H18	109.657
H16	C15	H17	105.821

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.029
2	H	0.030
3	H	0.017
4	H	0.034
5	O	-0.232
6	H	0.131
7	C	0.006
8	H	-0.006
9	C	0.010
10	H	0.016
11	C	-0.046
12	H	0.024
13	H	0.032
14	H	0.032
15	C	-0.084
16	H	0.020
17	H	0.026
18	H	0.019

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

	x	y	z	Total
	-0.450	1.129	-0.618	1.363
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.942	-1.419	1.491
y	-1.419	-42.189	0.621
z	1.491	0.621	-40.001

Traceless
	x	y	z
x	5.154	-1.419	1.491
y	-1.419	-4.218	0.621
z	1.491	0.621	-0.936

Polar
3z²-r²	-1.872
x²-y²	6.248
xy	-1.419
xz	1.491
yz	0.621

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

	x	y	z
x	11.224	-0.200	0.069
y	-0.200	8.997	-0.086
z	0.069	-0.086	8.385

<r²> (average value of r²) Å²

<r²>	241.812
(<r²>)^1/2	15.550

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

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

States and conformations

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