CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at MP2/6-31+G**

	hartrees
Energy at 0K	-272.131175
Energy at 298.15K	-272.144465
HF Energy	-271.208389
Nuclear repulsion energy	244.675122

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 MP2/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3876	3646	30.35
2	A'	3207	3016	34.18
3	A'	3121	2935	42.35
4	A'	3111	2926	35.31
5	A'	3107	2922	28.45
6	A'	3089	2905	29.01
7	A'	3076	2894	38.42
8	A'	1573	1479	2.89
9	A'	1553	1461	7.01
10	A'	1544	1452	0.56
11	A'	1534	1443	0.93
12	A'	1532	1441	0.02
13	A'	1481	1393	14.82
14	A'	1455	1368	2.65
15	A'	1440	1354	1.10
16	A'	1383	1301	3.25
17	A'	1306	1229	15.09
18	A'	1249	1175	28.81
19	A'	1149	1081	2.69
20	A'	1112	1046	0.14
21	A'	1091	1026	60.82
22	A'	1062	999	46.62
23	A'	1033	971	6.05
24	A'	926	871	4.00
25	A'	503	473	13.18
26	A'	371	349	0.11
27	A'	320	301	5.50
28	A'	136	128	1.95
29	A"	3204	3013	52.38
30	A"	3185	2996	50.82
31	A"	3161	2973	14.85
32	A"	3135	2949	5.98
33	A"	3127	2942	32.00
34	A"	1544	1452	7.91
35	A"	1357	1276	1.36
36	A"	1343	1263	1.16
37	A"	1325	1246	0.05
38	A"	1265	1189	0.02
39	A"	1215	1142	1.23
40	A"	1006	946	0.69
41	A"	883	831	0.03
42	A"	792	745	0.32
43	A"	750	705	1.49
44	A"	253	238	0.02
45	A"	225	211	120.26
46	A"	141	133	13.27
47	A"	92	87	2.10
48	A"	72	68	7.43

Unscaled Zero Point Vibrational Energy (zpe) 37204.2 cm^-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 34994.3 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 MP2/6-31+G**

A	B	C
0.52812	0.03820	0.03684

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

Geometric Data calculated at MP2/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.297	-2.803	0.000
H2	2.185	-3.182	0.000
C3	1.410	-1.373	0.000
H4	1.955	-1.032	0.887
H5	1.955	-1.032	-0.887
C6	0.008	-0.800	0.000
H7	-0.520	-1.177	-0.879
H8	-0.520	-1.177	0.879
C9	0.000	0.726	0.000
H10	0.541	1.095	0.878
H11	0.541	1.095	-0.878
C12	-1.408	1.315	0.000
H13	-1.948	0.946	0.877
H14	-1.948	0.946	-0.877
C15	-1.410	2.840	0.000
H16	-0.897	3.228	0.882
H17	-0.897	3.228	-0.882
H18	-2.425	3.238	0.000

Atom - Atom Distances (Å)

	O1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	H17	H18
O1		0.9657	1.4343	2.0873	2.0873	2.3813	2.5916	2.5916	3.7597	4.0667	4.0667	4.9269	5.0355	5.0355	6.2589	6.4782	6.4782	7.0955
H2	0.9657		1.9674	2.3371	2.3371	3.2263	3.4796	3.4796	4.4770	4.6653	4.6653	5.7559	5.9071	5.9071	7.0135	7.1669	7.1669	7.9035
C3	1.4343	1.9674		1.0955	1.0955	1.5144	2.1299	2.1299	2.5289	2.7603	2.7603	3.8948	4.1748	4.1748	5.0702	5.2225	5.2225	5.9977
H4	2.0873	2.3371	1.0955		1.7747	2.1513	3.0437	2.4785	2.7744	2.5539	3.1046	4.1955	4.3756	4.7177	5.2058	5.1264	5.4231	6.1805
H5	2.0873	2.3371	1.0955	1.7747		2.1513	2.4785	3.0437	2.7744	3.1046	2.5539	4.1955	4.7177	4.3756	5.2058	5.4231	5.1264	6.1805
C6	2.3813	3.2263	1.5144	2.1513	2.1513		1.0927	1.0927	1.5263	2.1558	2.1558	2.5458	2.7655	2.7655	3.9073	4.2222	4.2222	4.7149
H7	2.5916	3.4796	2.1299	3.0437	2.4785	1.0927		1.7587	2.1598	3.0621	2.5077	2.7880	3.1037	2.5592	4.2079	4.7593	4.4214	4.8884
H8	2.5916	3.4796	2.1299	2.4785	3.0437	1.0927	1.7587		2.1598	2.5077	3.0621	2.7880	2.5592	3.1037	4.2079	4.4214	4.7593	4.8884
C9	3.7597	4.4770	2.5289	2.7744	2.7744	1.5263	2.1598	2.1598		1.0954	1.0954	1.5264	2.1478	2.1478	2.5414	2.8007	2.8007	3.4916
H10	4.0667	4.6653	2.7603	2.5539	3.1046	2.1558	3.0621	2.5077	1.0954		1.7559	2.1490	2.4939	3.0492	2.7608	2.5726	3.1169	3.7629
H11	4.0667	4.6653	2.7603	3.1046	2.5539	2.1558	2.5077	3.0621	1.0954	1.7559		2.1490	3.0492	2.4939	2.7608	3.1169	2.5726	3.7629
C12	4.9269	5.7559	3.8948	4.1955	4.1955	2.5458	2.7880	2.7880	1.5264	2.1490	2.1490		1.0937	1.0937	1.5256	2.1677	2.1677	2.1754
H13	5.0355	5.9071	4.1748	4.3756	4.7177	2.7655	3.1037	2.5592	2.1478	2.4939	3.0492	1.0937		1.7531	2.1556	2.5124	3.0666	2.4996
H14	5.0355	5.9071	4.1748	4.7177	4.3756	2.7655	2.5592	3.1037	2.1478	3.0492	2.4939	1.0937	1.7531		2.1556	3.0666	2.5124	2.4996
C15	6.2589	7.0135	5.0702	5.2058	5.2058	3.9073	4.2079	4.2079	2.5414	2.7608	2.7608	1.5256	2.1556	2.1556		1.0911	1.0911	1.0903
H16	6.4782	7.1669	5.2225	5.1264	5.4231	4.2222	4.7593	4.4214	2.8007	2.5726	3.1169	2.1677	2.5124	3.0666	1.0911		1.7635	1.7639
H17	6.4782	7.1669	5.2225	5.4231	5.1264	4.2222	4.4214	4.7593	2.8007	3.1169	2.5726	2.1677	3.0666	2.5124	1.0911	1.7635		1.7639
H18	7.0955	7.9035	5.9977	6.1805	6.1805	4.7149	4.8884	4.8884	3.4916	3.7629	3.7629	2.1754	2.4996	2.4996	1.0903	1.7639	1.7639

picture of 1-Pentanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	110.482	O1	C3	H5	110.482
O1	C3	C6	107.690	H2	O1	C3	108.547
C3	C6	H7	108.479	C3	C6	H8	108.479
C3	C6	C9	112.541	H4	C3	H5	108.191
H4	C3	C6	110.001	H5	C3	C6	110.001
C6	C9	H10	109.536	C6	C9	H11	109.536
C6	C9	C12	113.013	H7	C6	H8	107.168
H7	C6	C9	110.005	H8	C6	C9	110.005
C9	C12	H13	109.004	C9	C12	H14	109.004
C9	C12	C15	112.756	H10	C9	H11	106.548
H10	C9	C12	108.999	H11	C9	C12	108.999
C12	C15	H16	110.785	C12	C15	H17	110.785
C12	C15	H18	111.445	H13	C12	H14	106.541
H13	C12	C15	109.670	H14	C12	C15	109.670
H16	C15	H17	107.836	H16	C15	H18	107.924
H17	C15	H18	107.924

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/6-31+G** Charges (e)

Number	Element	Mulliken	ESP
1	O	-0.557	-0.744
2	H	0.343	0.436
3	C	0.034	0.304
4	H	0.115	-0.028
5	H	0.115	-0.028
6	C	-0.363	0.097
7	H	0.148	0.011
8	H	0.148	0.011
9	C	-0.241	-0.203
10	H	0.130	0.028
11	H	0.130	0.028
12	C	-0.169	0.316
13	H	0.134	-0.069
14	H	0.134	-0.069
15	C	-0.506	-0.227
16	H	0.134	0.045
17	H	0.134	0.045
18	H	0.139	0.043

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

	x	y	z	Total
	1.366	1.042	0.000	1.718
CHELPG
AIM
ESP	1.372	1.049	0.000	1.727

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.594	-4.123	0.000
y	-4.123	-45.866	0.000
z	0.000	0.000	-40.715

Traceless
	x	y	z
x	7.696	-4.123	0.000
y	-4.123	-7.712	0.000
z	0.000	0.000	0.016

Polar
3z²-r²	0.031
x²-y²	10.272
xy	-4.123
xz	0.000
yz	0.000

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

	x	y	z
x	9.267	-0.908	0.000
y	-0.908	10.414	0.000
z	0.000	0.000	8.134

<r²> (average value of r²) Å²

<r²>	301.210
(<r²>)^1/2	17.355

All results from a given calculation for C₅H₁₂O (1-Pentanol)

using model chemistry: MP2/6-31+G**

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 (1-Pentanol)

using model chemistry: MP2/6-31+G**

States and conformations

All results from a given calculation for C₅H₁₂O (1-Pentanol)