CCCBDB calculation results Page

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

Energy calculated at HF/cc-pVDZ

	hartrees
Energy at 0K	-271.205111
Energy at 298.15K	-271.218857
Nuclear repulsion energy	245.046715

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 HF/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4156	3774	58.42
2	A'	3243	2944	57.00
3	A'	3181	2889	47.44
4	A'	3170	2879	26.85
5	A'	3162	2871	62.01
6	A'	3151	2861	52.01
7	A'	3133	2845	39.53
8	A'	1635	1485	3.07
9	A'	1613	1465	7.30
10	A'	1604	1456	0.87
11	A'	1594	1448	2.48
12	A'	1590	1444	4.23
13	A'	1588	1442	1.11
14	A'	1541	1399	1.33
15	A'	1522	1382	2.43
16	A'	1470	1335	13.07
17	A'	1398	1270	38.39
18	A'	1329	1206	49.48
19	A'	1209	1098	3.19
20	A'	1185	1076	97.97
21	A'	1141	1036	0.35
22	A'	1106	1004	0.73
23	A'	1075	976	7.71
24	A'	961	872	2.25
25	A'	532	483	12.06
26	A'	389	353	0.11
27	A'	337	306	4.62
28	A'	145	132	1.62
29	A"	3241	2943	135.91
30	A"	3229	2932	55.03
31	A"	3199	2905	10.73
32	A"	3174	2882	10.43
33	A"	3163	2872	51.39
34	A"	1595	1448	6.00
35	A"	1435	1303	0.53
36	A"	1421	1290	0.33
37	A"	1400	1272	0.16
38	A"	1333	1210	1.05
39	A"	1284	1166	2.56
40	A"	1054	957	1.27
41	A"	924	839	0.16
42	A"	828	752	0.46
43	A"	787	715	1.88
44	A"	306	278	125.06
45	A"	268	243	0.83
46	A"	169	153	1.49
47	A"	109	99	4.21
48	A"	85	77	1.74

Unscaled Zero Point Vibrational Energy (zpe) 38581.8 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 35032.3 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 HF/cc-pVDZ

A	B	C
0.53270	0.03816	0.03682

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.307	-2.786	0.000
H2	2.172	-3.167	0.000
C3	1.415	-1.387	0.000
H4	1.964	-1.039	0.884
H5	1.964	-1.039	-0.884
C6	0.015	-0.803	0.000
H7	-0.516	-1.185	-0.877
H8	-0.516	-1.185	0.877
C9	0.000	0.723	0.000
H10	0.544	1.095	0.876
H11	0.544	1.095	-0.876
C12	-1.409	1.314	0.000
H13	-1.954	0.945	0.875
H14	-1.954	0.945	-0.875
C15	-1.424	2.840	0.000
H16	-0.918	3.240	0.883
H17	-0.918	3.240	-0.883
H18	-2.446	3.226	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		0.9446	1.4029	2.0645	2.0645	2.3666	2.5801	2.5801	3.7447	4.0510	4.0510	4.9179	5.0321	5.0321	6.2536	6.4841	6.4841	7.0870
H2	0.9446		1.9341	2.3129	2.3129	3.1996	3.4527	3.4527	4.4552	4.6453	4.6453	5.7356	5.8903	5.8903	7.0006	7.1675	7.1675	7.8858
C3	1.4029	1.9341		1.0970	1.0970	1.5165	2.1303	2.1303	2.5406	2.7723	2.7723	3.9074	4.1897	4.1897	5.0915	5.2565	5.2565	6.0151
H4	2.0645	2.3129	1.0970		1.7673	2.1529	3.0450	2.4846	2.7830	2.5634	3.1095	4.2067	4.3921	4.7312	5.2256	5.1594	5.4533	6.1983
H5	2.0645	2.3129	1.0970	1.7673		2.1529	2.4846	3.0450	2.7830	3.1095	2.5634	4.2067	4.7312	4.3921	5.2256	5.4533	5.1594	6.1983
C6	2.3666	3.1996	1.5165	2.1529	2.1529		1.0939	1.0939	1.5266	2.1566	2.1566	2.5515	2.7749	2.7749	3.9170	4.2425	4.2425	4.7211
H7	2.5801	3.4527	2.1303	3.0450	2.4846	1.0939		1.7533	2.1627	3.0653	2.5146	2.7946	3.1102	2.5699	4.2181	4.7791	4.4436	4.8936
H8	2.5801	3.4527	2.1303	2.4846	3.0450	1.0939	1.7533		2.1627	2.5146	3.0653	2.7946	2.5699	3.1102	4.2181	4.4436	4.7791	4.8936
C9	3.7447	4.4552	2.5406	2.7830	2.7830	1.5266	2.1627	2.1627		1.0964	1.0964	1.5280	2.1528	2.1528	2.5510	2.8207	2.8207	3.4993
H10	4.0510	4.6453	2.7723	2.5634	3.1095	2.1566	3.0653	2.5146	1.0964		1.7527	2.1521	2.5030	3.0550	2.7724	2.5960	3.1358	3.7748
H11	4.0510	4.6453	2.7723	3.1095	2.5634	2.1566	2.5146	3.0653	1.0964	1.7527		2.1521	3.0550	2.5030	2.7724	3.1358	2.5960	3.7748
C12	4.9179	5.7356	3.9074	4.2067	4.2067	2.5515	2.7946	2.7946	1.5280	2.1521	2.1521		1.0951	1.0951	1.5262	2.1755	2.1755	2.1750
H13	5.0321	5.8903	4.1897	4.3921	4.7312	2.7749	3.1102	2.5699	2.1528	2.5030	3.0550	1.0951		1.7505	2.1537	2.5188	3.0715	2.4921
H14	5.0321	5.8903	4.1897	4.7312	4.3921	2.7749	2.5699	3.1102	2.1528	3.0550	2.5030	1.0951	1.7505		2.1537	3.0715	2.5188	2.4921
C15	6.2536	7.0006	5.0915	5.2256	5.2256	3.9170	4.2181	4.2181	2.5510	2.7724	2.7724	1.5262	2.1537	2.1537		1.0935	1.0935	1.0924
H16	6.4841	7.1675	5.2565	5.1594	5.4533	4.2425	4.7791	4.4436	2.8207	2.5960	3.1358	2.1755	2.5188	3.0715	1.0935		1.7651	1.7649
H17	6.4841	7.1675	5.2565	5.4533	5.1594	4.2425	4.4436	4.7791	2.8207	3.1358	2.5960	2.1755	3.0715	2.5188	1.0935	1.7651		1.7649
H18	7.0870	7.8858	6.0151	6.1983	6.1983	4.7211	4.8936	4.8936	3.4993	3.7748	3.7748	2.1750	2.4921	2.4921	1.0924	1.7649	1.7649

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	110.747	O1	C3	H5	110.747
O1	C3	C6	108.254	H2	O1	C3	109.393
C3	C6	H7	108.298	C3	C6	H8	108.298
C3	C6	C9	113.202	H4	C3	H5	107.316
H4	C3	C6	109.889	H5	C3	C6	109.889
C6	C9	H10	109.516	C6	C9	H11	109.516
C6	C9	C12	113.291	H7	C6	H8	106.521
H7	C6	C9	110.138	H8	C6	C9	110.138
C9	C12	H13	109.204	C9	C12	H14	109.204
C9	C12	C15	113.281	H10	C9	H11	106.119
H10	C9	C12	109.073	H11	C9	C12	109.073
C12	C15	H16	111.211	C12	C15	H17	111.211
C12	C15	H18	111.241	H13	C12	H14	106.118
H13	C12	C15	109.391	H14	C12	C15	109.391
H16	C15	H17	107.620	H16	C15	H18	107.689
H17	C15	H18	107.689

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG
1	O	-0.364	-0.698
2	H	0.149	0.409
3	C	0.225	0.389
4	H	0.007	-0.056
5	H	0.007	-0.056
6	C	-0.069	-0.003
7	H	0.032	0.019
8	H	0.032	0.019
9	C	-0.086	-0.075
10	H	0.022	0.002
11	H	0.022	0.002
12	C	-0.086	0.232
13	H	0.025	-0.055
14	H	0.025	-0.055
15	C	-0.023	-0.146
16	H	0.027	0.024
17	H	0.027	0.024
18	H	0.030	0.026

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

	x	y	z	Total
	1.320	0.758	0.000	1.522
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.009	-3.929	0.000
y	-3.929	-43.762	0.000
z	0.000	0.000	-39.746

Traceless
	x	y	z
x	6.745	-3.929	0.000
y	-3.929	-6.385	0.000
z	0.000	0.000	-0.360

Polar
3z²-r²	-0.721
x²-y²	8.754
xy	-3.929
xz	0.000
yz	0.000

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

	x	y	z
x	8.682	-0.985	0.000
y	-0.985	9.555	0.000
z	0.000	0.000	7.599

<r²> (average value of r²) Å²

<r²>	300.992
(<r²>)^1/2	17.349

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

using model chemistry: HF/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 (1-Pentanol)

using model chemistry: HF/cc-pVDZ

States and conformations

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