CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-272.614813
Energy at 298.15K	-272.627972
Nuclear repulsion energy	242.875418

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3676	3655	13.03
2	A'	3048	3031	32.01
3	A'	2962	2945	41.45
4	A'	2961	2944	48.08
5	A'	2951	2934	21.84
6	A'	2934	2917	18.08
7	A'	2866	2850	66.10
8	A'	1451	1442	3.00
9	A'	1434	1426	4.64
10	A'	1425	1417	0.13
11	A'	1414	1406	1.01
12	A'	1410	1402	0.32
13	A'	1403	1395	6.43
14	A'	1349	1341	0.40
15	A'	1345	1337	1.71
16	A'	1298	1291	14.56
17	A'	1245	1237	26.67
18	A'	1189	1182	17.20
19	A'	1096	1089	4.48
20	A'	1064	1058	0.20
21	A'	1046	1040	83.50
22	A'	1032	1026	7.12
23	A'	988	982	11.10
24	A'	881	876	4.19
25	A'	482	479	10.66
26	A'	356	354	0.05
27	A'	303	302	3.83
28	A'	129	128	1.20
29	A"	3039	3021	49.54
30	A"	3011	2993	62.26
31	A"	2991	2974	9.69
32	A"	2965	2948	3.04
33	A"	2893	2876	65.87
34	A"	1420	1412	6.47
35	A"	1278	1271	0.64
36	A"	1263	1255	0.49
37	A"	1242	1235	0.16
38	A"	1180	1173	0.21
39	A"	1137	1130	0.71
40	A"	949	944	1.33
41	A"	831	826	0.01
42	A"	755	750	0.10
43	A"	724	720	4.24
44	A"	269	267	99.15
45	A"	248	246	1.73
46	A"	150	150	1.20
47	A"	100	100	3.79
48	A"	74	74	0.77

Unscaled Zero Point Vibrational Energy (zpe) 35127.4 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 34923.7 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 PBEPBE/cc-pVDZ

A	B	C
0.51912	0.03773	0.03639

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.295	-2.817	0.000
H2	2.201	-3.182	0.000
C3	1.419	-1.395	0.000
H4	1.979	-1.029	0.898
H5	1.979	-1.029	-0.898
C6	0.015	-0.804	0.000
H7	-0.528	-1.193	-0.889
H8	-0.528	-1.193	0.889
C9	0.000	0.727	0.000
H10	0.557	1.106	0.888
H11	0.557	1.106	-0.888
C12	-1.412	1.326	0.000
H13	-1.968	0.948	0.887
H14	-1.968	0.948	-0.887
C15	-1.420	2.857	0.000
H16	-0.902	3.263	0.894
H17	-0.902	3.263	-0.894
H18	-2.453	3.262	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		0.9759	1.4269	2.1145	2.1145	2.3857	2.5985	2.5985	3.7737	4.0895	4.0895	4.9493	5.0609	5.0609	6.2904	6.5260	6.5260	7.1413
H2	0.9759		1.9496	2.3432	2.3432	3.2296	3.4914	3.4914	4.4860	4.6772	4.6772	5.7769	5.9347	5.9347	7.0412	7.2079	7.2079	7.9480
C3	1.4269	1.9496		1.1198	1.1198	1.5238	2.1502	2.1502	2.5537	2.7911	2.7911	3.9274	4.2135	4.2135	5.1135	5.2807	5.2807	6.0566
H4	2.1145	2.3432	1.1198		1.7965	2.1709	3.0830	2.5118	2.7941	2.5652	3.1260	4.2250	4.4141	4.7615	5.2403	5.1686	5.4705	6.2332
H5	2.1145	2.3432	1.1198	1.7965		2.1709	2.5118	3.0830	2.7941	3.1260	2.5652	4.2250	4.7615	4.4141	5.2403	5.4705	5.1686	6.2332
C6	2.3857	3.2296	1.5238	2.1709	2.1709		1.1123	1.1123	1.5314	2.1747	2.1747	2.5640	2.7910	2.7910	3.9323	4.2635	4.2635	4.7560
H7	2.5985	3.4914	2.1502	3.0830	2.5118	1.1123		1.7787	2.1812	3.1017	2.5418	2.8141	3.1329	2.5805	4.2415	4.8139	4.4714	4.9337
H8	2.5985	3.4914	2.1502	2.5118	3.0830	1.1123	1.7787		2.1812	2.5418	3.1017	2.8141	2.5805	3.1329	4.2415	4.4714	4.8139	4.9337
C9	3.7737	4.4860	2.5537	2.7941	2.7941	1.5314	2.1812	2.1812		1.1144	1.1144	1.5338	2.1699	2.1699	2.5598	2.8355	2.8355	3.5268
H10	4.0895	4.6772	2.7911	2.5652	3.1260	2.1747	3.1017	2.5418	1.1144		1.7765	2.1710	2.5293	3.0902	2.7863	2.6035	3.1551	3.8068
H11	4.0895	4.6772	2.7911	3.1260	2.5652	2.1747	2.5418	3.1017	1.1144	1.7765		2.1710	3.0902	2.5293	2.7863	3.1551	2.6035	3.8068
C12	4.9493	5.7769	3.9274	4.2250	4.2250	2.5640	2.8141	2.8141	1.5338	2.1710	2.1710		1.1130	1.1130	1.5309	2.1934	2.1934	2.1976
H13	5.0609	5.9347	4.2135	4.4141	4.7615	2.7910	3.1329	2.5805	2.1699	2.5293	3.0902	1.1130		1.7744	2.1749	2.5484	3.1091	2.5248
H14	5.0609	5.9347	4.2135	4.7615	4.4141	2.7910	2.5805	3.1329	2.1699	3.0902	2.5293	1.1130	1.7744		2.1749	3.1091	2.5484	2.5248
C15	6.2904	7.0412	5.1135	5.2403	5.2403	3.9323	4.2415	4.2415	2.5598	2.7863	2.7863	1.5309	2.1749	2.1749		1.1105	1.1105	1.1087
H16	6.5260	7.2079	5.2807	5.1686	5.4705	4.2635	4.8139	4.4714	2.8355	2.6035	3.1551	2.1934	2.5484	3.1091	1.1105		1.7881	1.7903
H17	6.5260	7.2079	5.2807	5.4705	5.1686	4.2635	4.4714	4.8139	2.8355	3.1551	2.6035	2.1934	3.1091	2.5484	1.1105	1.7881		1.7903
H18	7.1413	7.9480	6.0566	6.2332	6.2332	4.7560	4.9337	4.9337	3.5268	3.8068	3.8068	2.1976	2.5248	2.5248	1.1087	1.7903	1.7903

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	111.684	O1	C3	H5	111.684
O1	C3	C6	107.856	H2	O1	C3	106.959
C3	C6	H7	108.302	C3	C6	H8	108.302
C3	C6	C9	113.412	H4	C3	H5	106.675
H4	C3	C6	109.461	H5	C3	C6	109.461
C6	C9	H10	109.550	C6	C9	H11	109.550
C6	C9	C12	113.541	H7	C6	H8	106.184
H7	C6	C9	110.180	H8	C6	C9	110.180
C9	C12	H13	109.100	C9	C12	H14	109.100
C9	C12	C15	113.283	H10	C9	H11	105.699
H10	C9	C12	109.100	H11	C9	C12	109.100
C12	C15	H16	111.277	C12	C15	H17	111.277
C12	C15	H18	111.724	H13	C12	H14	105.716
H13	C12	C15	109.680	H14	C12	C15	109.680
H16	C15	H17	107.235	H16	C15	H18	107.553
H17	C15	H18	107.553

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.241
2	H	0.136
3	C	0.089
4	H	0.008
5	H	0.008
6	C	-0.040
7	H	0.025
8	H	0.025
9	C	-0.057
10	H	0.017
11	H	0.017
12	C	-0.068
13	H	0.021
14	H	0.021
15	C	-0.047
16	H	0.030
17	H	0.030
18	H	0.027

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

	x	y	z	Total
	1.182	0.510	0.000	1.287
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.234	-3.986	0.000
y	-3.986	-42.174	0.000
z	0.000	0.000	-39.833

Traceless
	x	y	z
x	5.770	-3.986	0.000
y	-3.986	-4.640	0.000
z	0.000	0.000	-1.129

Polar
3z²-r²	-2.259
x²-y²	6.940
xy	-3.986
xz	0.000
yz	0.000

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

	x	y	z
x	9.662	-1.314	0.000
y	-1.314	10.825	0.000
z	0.000	0.000	8.169

<r²> (average value of r²) Å²

<r²>	304.183
(<r²>)^1/2	17.441

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

using model chemistry: PBEPBE/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: PBEPBE/cc-pVDZ

States and conformations

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