CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-270.263774
Energy at 298.15K	-270.277320
HF Energy	-269.683319
Nuclear repulsion energy	252.022555

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3494	3335	1.52
2	A	3178	3034	19.66
3	A	3159	3015	63.14
4	A	3154	3010	29.60
5	A	3150	3007	19.89
6	A	3139	2997	11.93
7	A	3116	2974	1.85
8	A	3089	2948	32.21
9	A	3080	2940	14.11
10	A	3080	2940	21.78
11	A	3077	2937	3.09
12	A	3030	2892	43.23
13	A	1608	1535	8.42
14	A	1603	1530	4.37
15	A	1602	1529	6.23
16	A	1597	1525	3.72
17	A	1594	1521	0.18
18	A	1582	1510	0.82
19	A	1493	1425	3.52
20	A	1486	1418	4.15
21	A	1470	1403	20.08
22	A	1442	1376	9.52
23	A	1424	1359	1.51
24	A	1390	1327	0.23
25	A	1368	1305	10.57
26	A	1340	1279	2.77
27	A	1296	1237	19.88
28	A	1236	1180	22.77
29	A	1171	1117	14.09
30	A	1131	1080	29.05
31	A	1091	1042	1.78
32	A	1056	1008	2.25
33	A	1026	979	1.98
34	A	966	922	12.96
35	A	932	889	5.46
36	A	912	870	24.81
37	A	845	807	0.81
38	A	775	739	3.18
39	A	482	460	10.09
40	A	450	429	0.47
41	A	402	384	9.90
42	A	328	313	11.18
43	A	319	305	126.69
44	A	269	257	0.14
45	A	250	239	0.07
46	A	187	178	2.68
47	A	115	110	0.01
48	A	84	80	0.62

Unscaled Zero Point Vibrational Energy (zpe) 37033.4 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 35348.4 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 MP2/3-21G

A	B	C
0.22634	0.05674	0.04894

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

Geometric Data calculated at MP2/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.532	1.311	-0.222
H2	0.834	2.109	0.049
H3	2.525	1.580	0.161
H4	1.586	1.227	-1.311
O5	2.000	-1.115	-0.092
H6	2.911	-0.861	0.213
C7	1.080	-0.045	0.352
H8	1.044	0.010	1.452
C9	-0.294	-0.493	-0.172
H10	-0.259	-0.487	-1.268
C11	-2.833	-0.159	-0.167
H12	-3.658	0.465	0.197
H13	-2.860	-0.165	-1.262
H14	-2.990	-1.184	0.187
C15	-1.467	0.378	0.333
H16	-1.459	0.392	1.431
H17	-1.338	1.412	-0.010
H18	-0.441	-1.532	0.149

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0937	1.0974	1.0945	2.4745	2.6093	1.5407	2.1746	2.5674	2.7448	4.6064	5.2747	4.7487	5.1803	3.1895	3.5388	2.8790	3.4803
H2	1.0937		1.7752	1.7869	3.4313	3.6277	2.1897	2.5332	2.8450	3.1091	4.3175	4.7857	4.5317	5.0481	2.8938	3.1811	2.2817	3.8592
H3	1.0974	1.7752		1.7814	2.7569	2.4712	2.1827	2.5139	3.5145	3.7496	5.6427	6.2823	5.8365	6.1681	4.1726	4.3471	3.8699	4.2984
H4	1.0945	1.7869	1.7814		2.6727	2.9049	2.1546	3.0672	2.7914	2.5181	4.7709	5.5093	4.6590	5.3845	3.5704	4.1824	3.2056	3.7219
O5	2.4745	3.4313	2.7569	2.6727		0.9938	1.4789	2.1360	2.3776	2.6229	4.9276	5.8810	5.0882	4.9978	3.7991	4.0693	4.1870	2.4876
H6	2.6093	3.6277	2.4712	2.9049	0.9938		2.0088	2.4035	3.2483	3.5185	5.7995	6.7009	5.9969	5.9094	4.5518	4.7067	4.8232	3.4187
C7	1.5407	2.1897	2.1827	2.1546	1.4789	2.0088		1.1015	1.5370	2.1478	3.9495	4.7677	4.2597	4.2293	2.5827	2.7938	2.8461	2.1365
H8	2.1746	2.5332	2.5139	3.0672	2.1360	2.4035	1.1015		2.1631	3.0567	4.2055	4.8877	4.7582	4.3931	2.7742	2.5329	3.1263	2.5063
C9	2.5674	2.8450	3.5145	2.7914	2.3776	3.2483	1.5370	2.1631		1.0974	2.5618	3.5172	2.8077	2.8060	1.5468	2.1708	2.1786	1.0969
H10	2.7448	3.1091	3.7496	2.5181	2.6229	3.5185	2.1478	3.0567	1.0974		2.8198	3.8218	2.6212	3.1723	2.1850	3.0825	2.5204	1.7706
C11	4.6064	4.3175	5.6427	4.7709	4.9276	5.7995	3.9495	4.2055	2.5618	2.8198		1.0955	1.0957	1.0956	1.5505	2.1783	2.1745	2.7770
H12	5.2747	4.7857	6.2823	5.5093	5.8810	6.7009	4.7677	4.8877	3.5172	3.8218	1.0955		1.7783	1.7785	2.1961	2.5219	2.5144	3.7865
H13	4.7487	4.5317	5.8365	4.6590	5.0882	5.9969	4.2597	4.7582	2.8077	2.6212	1.0957	1.7783		1.7762	2.1861	3.0864	2.5244	3.1166
H14	5.1803	5.0481	6.1681	5.3845	4.9978	5.9094	4.2293	4.3931	2.8060	3.1723	1.0956	1.7785	1.7762		2.1859	2.5245	3.0829	2.5730
C15	3.1895	2.8938	4.1726	3.5704	3.7991	4.5518	2.5827	2.7742	1.5468	2.1850	1.5505	2.1961	2.1861	2.1859		1.0982	1.0965	2.1766
H16	3.5388	3.1811	4.3471	4.1824	4.0693	4.7067	2.7938	2.5329	2.1708	3.0825	2.1783	2.5219	3.0864	2.5245	1.0982		1.7692	2.5268
H17	2.8790	2.2817	3.8699	3.2056	4.1870	4.8232	2.8461	3.1263	2.1786	2.5204	2.1745	2.5144	2.5244	3.0829	1.0965	1.7692		3.0816
H18	3.4803	3.8592	4.2984	3.7219	2.4876	3.4187	2.1365	2.5063	1.0969	1.7706	2.7770	3.7865	3.1166	2.5730	2.1766	2.5268	3.0816

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	110.048	C1	C7	H8	109.666
C1	C7	C9	113.066	H2	C1	H3	108.230
H2	C1	H4	109.492	H2	C1	C7	111.315
H3	C1	H4	108.721	H3	C1	C7	110.534
H4	C1	C7	108.510	O5	C7	H8	110.895
O5	C7	C9	104.042	H6	O5	C7	107.023
C7	C9	H10	108.074	C7	C9	C15	113.756
C7	C9	H18	107.232	H8	C7	C9	109.021
C9	C15	C11	111.606	C9	C15	H16	109.138
C9	C15	H17	109.839	H10	C9	C15	110.291
H10	C9	H18	107.597	C11	C15	H16	109.463
C11	C15	H17	109.264	H12	C11	H13	108.498
H12	C11	H14	108.518	H12	C11	C15	111.018
H13	C11	H14	108.304	H13	C11	C15	110.220
H14	C11	C15	110.209	C15	C9	H18	109.667
H16	C15	H17	107.438

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.554	-0.422
2	H	0.185	0.092
3	H	0.171	0.099
4	H	0.197	0.125
5	O	-0.565	-0.664
6	H	0.336	0.406
7	C	0.033	0.384
8	H	0.164	-0.016
9	C	-0.350	-0.214
10	H	0.190	0.089
11	C	-0.524	-0.339
12	H	0.180	0.085
13	H	0.181	0.086
14	H	0.181	0.091
15	C	-0.390	0.095
16	H	0.180	0.006
17	H	0.184	0.016
18	H	0.202	0.082

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

	x	y	z	Total
	0.448	1.397	0.808	1.675
CHELPG
AIM
ESP	0.447	1.401	0.801	1.674

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.317	1.916	1.961
y	1.916	-43.381	-0.857
z	1.961	-0.857	-40.549

Traceless
	x	y	z
x	5.648	1.916	1.961
y	1.916	-4.948	-0.857
z	1.961	-0.857	-0.700

Polar
3z²-r²	-1.400
x²-y²	7.064
xy	1.916
xz	1.961
yz	-0.857

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

	x	y	z
x	9.288	-0.000	0.045
y	-0.000	7.397	0.098
z	0.045	0.098	7.004

<r²> (average value of r²) Å²

<r²>	243.141
(<r²>)^1/2	15.593

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

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

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