CCCBDB calculation results Page

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

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-271.280083
Energy at 298.15K	-271.293778
HF Energy	-271.280083
Nuclear repulsion energy	245.492808

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4170	3788	54.14
2	A'	3220	2925	65.95
3	A'	3175	2885	57.71
4	A'	3159	2870	28.70
5	A'	3155	2866	62.10
6	A'	3145	2857	46.02
7	A'	3133	2846	24.55
8	A'	1657	1506	4.13
9	A'	1634	1485	6.42
10	A'	1624	1475	0.13
11	A'	1615	1468	1.23
12	A'	1611	1464	1.03
13	A'	1596	1450	9.38
14	A'	1544	1403	1.36
15	A'	1536	1396	1.74
16	A'	1481	1345	7.32
17	A'	1402	1274	23.06
18	A'	1330	1208	58.07
19	A'	1209	1098	1.45
20	A'	1172	1065	108.09
21	A'	1128	1025	0.44
22	A'	1092	993	0.70
23	A'	1069	971	10.31
24	A'	957	869	2.06
25	A'	532	483	13.06
26	A'	387	352	0.17
27	A'	337	307	5.09
28	A'	146	133	1.83
29	A"	3222	2928	201.87
30	A"	3214	2920	0.52
31	A"	3183	2892	7.53
32	A"	3161	2872	22.36
33	A"	3156	2868	25.75
34	A"	1617	1469	6.53
35	A"	1444	1312	0.67
36	A"	1433	1302	0.39
37	A"	1411	1282	0.34
38	A"	1346	1223	0.94
39	A"	1296	1178	2.27
40	A"	1063	966	0.94
41	A"	931	846	0.20
42	A"	832	756	0.41
43	A"	788	716	1.65
44	A"	287	260	136.45
45	A"	260	236	1.87
46	A"	162	147	2.04
47	A"	103	94	4.61
48	A"	82	75	2.92

Unscaled Zero Point Vibrational Energy (zpe) 38601.6 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 35073.4 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 HF/TZVP

A	B	C
0.53657	0.03822	0.03688

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

Geometric Data calculated at HF/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.307	-2.819	0.000
H2	2.170	-3.194	0.000
C3	1.391	-1.410	0.000
H4	1.931	-1.069	0.880
H5	1.931	-1.069	-0.880
C6	-0.006	-0.814	0.000
H7	-0.536	-1.180	-0.873
H8	-0.536	-1.180	0.873
C9	0.000	0.719	0.000
H10	0.538	1.075	0.874
H11	0.538	1.075	-0.874
C12	-1.404	1.343	0.000
H13	-1.942	0.993	0.875
H14	-1.942	0.993	-0.875
C15	-1.391	2.878	0.000
H16	-0.875	3.260	0.876
H17	-0.875	3.260	-0.876
H18	-2.396	3.287	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		0.9410	1.4113	2.0553	2.0553	2.3967	2.6159	2.6159	3.7716	4.0637	4.0637	4.9666	5.0840	5.0840	6.3035	6.5173	6.5173	7.1408
H2	0.9410		1.9464	2.3120	2.3120	3.2248	3.4839	3.4839	4.4743	4.6525	4.6525	5.7751	5.9328	5.9328	7.0391	7.1893	7.1893	7.9276
C3	1.4113	1.9464		1.0870	1.0870	1.5192	2.1278	2.1278	2.5434	2.7685	2.7685	3.9229	4.2008	4.2008	5.1116	5.2639	5.2639	6.0335
H4	2.0553	2.3120	1.0870		1.7600	2.1426	3.0280	2.4686	2.7749	2.5564	3.1001	4.2084	4.3871	4.7250	5.2335	5.1587	5.4493	6.2024
H5	2.0553	2.3120	1.0870	1.7600		2.1426	2.4686	3.0280	2.7749	3.1001	2.5564	4.2084	4.7250	4.3871	5.2335	5.4493	5.1587	6.2024
C6	2.3967	3.2248	1.5192	2.1426	2.1426		1.0849	1.0849	1.5331	2.1511	2.1511	2.5699	2.7885	2.7885	3.9432	4.2562	4.2562	4.7464
H7	2.6159	3.4839	2.1278	3.0280	2.4686	1.0849		1.7468	2.1578	3.0479	2.4974	2.8073	3.1232	2.5881	4.2383	4.7837	4.4524	4.9170
H8	2.6159	3.4839	2.1278	2.4686	3.0280	1.0849	1.7468		2.1578	2.4974	3.0479	2.8073	2.5881	3.1232	4.2383	4.4524	4.7837	4.9170
C9	3.7716	4.4743	2.5434	2.7749	2.7749	1.5331	2.1578	2.1578		1.0862	1.0862	1.5361	2.1472	2.1472	2.5683	2.8261	2.8261	3.5120
H10	4.0637	4.6525	2.7685	2.5564	3.1001	2.1511	3.0479	2.4974	1.0862		1.7475	2.1464	2.4814	3.0356	2.7818	2.6024	3.1357	3.7773
H11	4.0637	4.6525	2.7685	3.1001	2.5564	2.1511	2.4974	3.0479	1.0862	1.7475		2.1464	3.0356	2.4814	2.7818	3.1357	2.6024	3.7773
C12	4.9666	5.7751	3.9229	4.2084	4.2084	2.5699	2.8073	2.8073	1.5361	2.1464	2.1464		1.0850	1.0850	1.5354	2.1724	2.1724	2.1827
H13	5.0840	5.9328	4.2008	4.3871	4.7250	2.7885	3.1232	2.5881	2.1472	2.4814	3.0356	1.0850		1.7496	2.1501	2.5049	3.0559	2.4970
H14	5.0840	5.9328	4.2008	4.7250	4.3871	2.7885	2.5881	3.1232	2.1472	3.0356	2.4814	1.0850	1.7496		2.1501	3.0559	2.5049	2.4970
C15	6.3035	7.0391	5.1116	5.2335	5.2335	3.9432	4.2383	4.2383	2.5683	2.7818	2.7818	1.5354	2.1501	2.1501		1.0853	1.0853	1.0849
H16	6.5173	7.1893	5.2639	5.1587	5.4493	4.2562	4.7837	4.4524	2.8261	2.6024	3.1357	2.1724	2.5049	3.0559	1.0853		1.7513	1.7547
H17	6.5173	7.1893	5.2639	5.4493	5.1587	4.2562	4.4524	4.7837	2.8261	3.1357	2.6024	2.1724	3.0559	2.5049	1.0853	1.7513		1.7547
H18	7.1408	7.9276	6.0335	6.2024	6.2024	4.7464	4.9170	4.9170	3.5120	3.7773	3.7773	2.1827	2.4970	2.4970	1.0849	1.7547	1.7547

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	110.033	O1	C3	H5	110.033
O1	C3	C6	109.685	H2	O1	C3	110.062
C3	C6	H7	108.442	C3	C6	H8	108.442
C3	C6	C9	112.873	H4	C3	H5	108.102
H4	C3	C6	109.481	H5	C3	C6	109.481
C6	C9	H10	109.232	C6	C9	H11	109.232
C6	C9	C12	113.723	H7	C6	H8	107.231
H7	C6	C9	109.840	H8	C6	C9	109.840
C9	C12	H13	108.791	C9	C12	H14	108.791
C9	C12	C15	113.482	H10	C9	H11	107.111
H10	C9	C12	108.666	H11	C9	C12	108.666
C12	C15	H16	110.810	C12	C15	H17	110.810
C12	C15	H18	111.661	H13	C12	H14	107.466
H13	C12	C15	109.070	H14	C12	C15	109.070
H16	C15	H17	107.574	H16	C15	H18	107.913
H17	C15	H18	107.913

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.423
2	H	0.271
3	C	-0.004
4	H	0.050
5	H	0.050
6	C	-0.073
7	H	0.070
8	H	0.070
9	C	-0.137
10	H	0.056
11	H	0.056
12	C	-0.084
13	H	0.063
14	H	0.063
15	C	-0.263
16	H	0.072
17	H	0.072
18	H	0.091

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

	x	y	z	Total
	1.379	0.919	0.000	1.657
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.785	-4.111	0.000
y	-4.111	-44.621	0.000
z	0.000	0.000	-39.806

Traceless
	x	y	z
x	7.429	-4.111	0.000
y	-4.111	-7.326	0.000
z	0.000	0.000	-0.103

Polar
3z²-r²	-0.206
x²-y²	9.837
xy	-4.111
xz	0.000
yz	0.000

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

	x	y	z
x	8.997	-0.954	0.000
y	-0.954	9.975	0.000
z	0.000	0.000	8.006

<r²> (average value of r²) Å²

<r²>	300.525
(<r²>)^1/2	17.336

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

using model chemistry: HF/TZVP

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/TZVP

States and conformations

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