CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G*

	hartrees
Energy at 0K	-272.644745
Energy at 298.15K	-272.658092
HF Energy	-272.644745
Nuclear repulsion energy	244.796854

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 PBE1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3826	3636	17.45
2	A'	3148	2991	35.07
3	A'	3069	2917	51.53
4	A'	3065	2912	31.01
5	A'	3056	2904	22.41
6	A'	3039	2888	16.85
7	A'	2995	2847	55.93
8	A'	1557	1480	3.83
9	A'	1538	1461	6.54
10	A'	1528	1452	0.65
11	A'	1517	1441	0.85
12	A'	1514	1438	0.12
13	A'	1486	1412	8.24
14	A'	1438	1366	3.31
15	A'	1430	1359	0.91
16	A'	1374	1306	13.06
17	A'	1311	1246	36.17
18	A'	1251	1189	24.04
19	A'	1149	1092	10.80
20	A'	1112	1057	78.17
21	A'	1101	1046	0.49
22	A'	1069	1016	0.54
23	A'	1028	977	15.51
24	A'	918	872	4.24
25	A'	499	474	12.18
26	A'	367	349	0.05
27	A'	315	300	4.62
28	A'	135	128	1.53
29	A"	3141	2985	59.26
30	A"	3120	2965	55.39
31	A"	3097	2943	10.65
32	A"	3071	2918	3.46
33	A"	3026	2875	59.96
34	A"	1527	1451	7.88
35	A"	1350	1283	0.74
36	A"	1336	1270	1.00
37	A"	1314	1249	0.04
38	A"	1251	1189	0.54
39	A"	1204	1144	1.19
40	A"	999	949	1.47
41	A"	870	827	0.00
42	A"	781	742	0.41
43	A"	743	706	4.17
44	A"	289	275	127.65
45	A"	251	239	0.74
46	A"	154	146	1.67
47	A"	100	95	4.30
48	A"	77	73	1.27

Unscaled Zero Point Vibrational Energy (zpe) 36766.6 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 34939.3 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 PBE1PBE/6-31G*

A	B	C
0.52868	0.03825	0.03689

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.297	-2.794	0.000
H2	2.189	-3.161	0.000
C3	1.408	-1.385	0.000
H4	1.958	-1.026	0.887
H5	1.958	-1.026	-0.887
C6	0.009	-0.802	0.000
H7	-0.525	-1.184	-0.880
H8	-0.525	-1.184	0.880
C9	0.000	0.723	0.000
H10	0.548	1.095	0.879
H11	0.548	1.095	-0.879
C12	-1.406	1.315	0.000
H13	-1.954	0.944	0.877
H14	-1.954	0.944	-0.877
C15	-1.410	2.839	0.000
H16	-0.897	3.235	0.884
H17	-0.897	3.235	-0.884
H18	-2.430	3.239	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		0.9651	1.4134	2.0851	2.0851	2.3720	2.5857	2.5857	3.7481	4.0565	4.0565	4.9183	5.0309	5.0309	6.2493	6.4766	6.4766	7.0910
H2	0.9651		1.9406	2.3233	2.3233	3.2125	3.4716	3.4716	4.4585	4.6455	4.6455	5.7415	5.8983	5.8983	6.9969	7.1570	7.1570	7.8929
C3	1.4134	1.9406		1.1035	1.1035	1.5156	2.1335	2.1335	2.5347	2.7678	2.7678	3.9000	4.1830	4.1830	5.0776	5.2385	5.2385	6.0091
H4	2.0851	2.3233	1.1035		1.7745	2.1528	3.0515	2.4880	2.7713	2.5472	3.0994	4.1936	4.3800	4.7221	5.2030	5.1296	5.4269	6.1833
H5	2.0851	2.3233	1.1035	1.7745		2.1528	2.4880	3.0515	2.7713	3.0994	2.5472	4.1936	4.7221	4.3800	5.2030	5.4269	5.1296	6.1833
C6	2.3720	3.2125	1.5156	2.1528	2.1528		1.0979	1.0979	1.5245	2.1585	2.1585	2.5465	2.7698	2.7698	3.9074	4.2310	4.2310	4.7197
H7	2.5857	3.4716	2.1335	3.0515	2.4880	1.0979		1.7593	2.1644	3.0717	2.5188	2.7920	3.1076	2.5632	4.2117	4.7727	4.4348	4.8951
H8	2.5857	3.4716	2.1335	2.4880	3.0515	1.0979	1.7593		2.1644	2.5188	3.0717	2.7920	2.5632	3.1076	4.2117	4.4348	4.7727	4.8951
C9	3.7481	4.4585	2.5347	2.7713	2.7713	1.5245	2.1644	2.1644		1.1003	1.1003	1.5258	2.1532	2.1532	2.5429	2.8106	2.8106	3.4979
H10	4.0565	4.6455	2.7678	2.5472	3.0994	2.1585	3.0717	2.5188	1.1003		1.7571	2.1538	2.5062	3.0602	2.7654	2.5825	3.1268	3.7731
H11	4.0565	4.6455	2.7678	3.0994	2.5472	2.1585	2.5188	3.0717	1.1003	1.7571		2.1538	3.0602	2.5062	2.7654	3.1268	2.5825	3.7731
C12	4.9183	5.7415	3.9000	4.1936	4.1936	2.5465	2.7920	2.7920	1.5258	2.1538	2.1538		1.0988	1.0988	1.5235	2.1744	2.1744	2.1792
H13	5.0309	5.8983	4.1830	4.3800	4.7221	2.7698	3.1076	2.5632	2.1532	2.5062	3.0602	1.0988		1.7549	2.1573	2.5230	3.0772	2.5023
H14	5.0309	5.8983	4.1830	4.7221	4.3800	2.7698	2.5632	3.1076	2.1532	3.0602	2.5062	1.0988	1.7549		2.1573	3.0772	2.5230	2.5023
C15	6.2493	6.9969	5.0776	5.2030	5.2030	3.9074	4.2117	4.2117	2.5429	2.7654	2.7654	1.5235	2.1573	2.1573		1.0966	1.0966	1.0954
H16	6.4766	7.1570	5.2385	5.1296	5.4269	4.2310	4.7727	4.4348	2.8106	2.5825	3.1268	2.1744	2.5230	3.0772	1.0966		1.7683	1.7697
H17	6.4766	7.1570	5.2385	5.4269	5.1296	4.2310	4.4348	4.7727	2.8106	3.1268	2.5825	2.1744	3.0772	2.5230	1.0966	1.7683		1.7697
H18	7.0910	7.8929	6.0091	6.1833	6.1833	4.7197	4.8951	4.8951	3.4979	3.7731	3.7731	2.1792	2.5023	2.5023	1.0954	1.7697	1.7697

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	111.281	O1	C3	H5	111.281
O1	C3	C6	108.112	H2	O1	C3	107.857
C3	C6	H7	108.383	C3	C6	H8	108.383
C3	C6	C9	112.975	H4	C3	H5	107.032
H4	C3	C6	109.561	H5	C3	C6	109.561
C6	C9	H10	109.585	C6	C9	H11	109.585
C6	C9	C12	113.194	H7	C6	H8	106.491
H7	C6	C9	110.187	H8	C6	C9	110.187
C9	C12	H13	109.163	C9	C12	H14	109.163
C9	C12	C15	113.004	H10	C9	H11	105.971
H10	C9	C12	109.124	H11	C9	C12	109.124
C12	C15	H16	111.125	C12	C15	H17	111.125
C12	C15	H18	111.580	H13	C12	H14	105.982
H13	C12	C15	109.643	H14	C12	C15	109.643
H16	C15	H17	107.466	H16	C15	H18	107.677
H17	C15	H18	107.677

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.633
2	H	0.407
3	C	-0.078
4	H	0.141
5	H	0.141
6	C	-0.329
7	H	0.176
8	H	0.176
9	C	-0.321
10	H	0.159
11	H	0.159
12	C	-0.315
13	H	0.165
14	H	0.165
15	C	-0.521
16	H	0.169
17	H	0.169
18	H	0.172

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

	x	y	z	Total
	1.296	0.706	0.000	1.476
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.206	-4.106	0.000
y	-4.106	-42.444	0.000
z	0.000	0.000	-39.238

Traceless
	x	y	z
x	6.635	-4.106	0.000
y	-4.106	-5.723	0.000
z	0.000	0.000	-0.913

Polar
3z²-r²	-1.825
x²-y²	8.239
xy	-4.106
xz	0.000
yz	0.000

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

	x	y	z
x	8.638	-1.097	0.000
y	-1.097	9.601	0.000
z	0.000	0.000	7.527

<r²> (average value of r²) Å²

<r²>	299.984
(<r²>)^1/2	17.320

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

using model chemistry: PBE1PBE/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 (1-Pentanol)

using model chemistry: PBE1PBE/6-31G*

States and conformations

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