CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-273.009812
Energy at 298.15K	-273.023059
Nuclear repulsion energy	243.451444

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 B3LYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3836	3699	24.92
2	A'	3102	2991	44.01
3	A'	3036	2927	58.45
4	A'	3030	2921	41.33
5	A'	3020	2912	29.80
6	A'	3005	2898	25.86
7	A'	2982	2875	49.92
8	A'	1529	1474	3.81
9	A'	1515	1461	6.68
10	A'	1506	1452	0.82
11	A'	1496	1443	0.88
12	A'	1493	1440	0.21
13	A'	1448	1396	11.77
14	A'	1417	1366	2.55
15	A'	1405	1354	0.61
16	A'	1358	1309	5.82
17	A'	1290	1244	15.12
18	A'	1227	1183	34.82
19	A'	1120	1080	2.70
20	A'	1069	1030	0.14
21	A'	1059	1021	97.02
22	A'	1031	994	10.76
23	A'	998	962	12.99
24	A'	897	865	3.63
25	A'	495	477	13.28
26	A'	362	349	0.10
27	A'	313	302	5.01
28	A'	135	130	1.76
29	A"	3096	2985	81.86
30	A"	3082	2972	54.76
31	A"	3055	2946	13.13
32	A"	3031	2922	4.87
33	A"	3013	2905	40.86
34	A"	1504	1451	8.56
35	A"	1333	1285	0.74
36	A"	1322	1275	1.29
37	A"	1298	1252	0.02
38	A"	1238	1193	0.21
39	A"	1188	1146	1.03
40	A"	990	954	0.94
41	A"	864	833	0.00
42	A"	776	748	0.30
43	A"	739	712	2.51
44	A"	260	250	127.46
45	A"	245	236	2.46
46	A"	147	141	2.85
47	A"	96	93	4.88
48	A"	75	72	2.43

Unscaled Zero Point Vibrational Energy (zpe) 36260.1 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 34962.0 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 B3LYP/6-31+G**

A	B	C
0.52653	0.03769	0.03637

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.309	-2.816	0.000
H2	2.194	-3.201	0.000
C3	1.417	-1.389	0.000
H4	1.967	-1.044	0.890
H5	1.967	-1.044	-0.890
C6	0.011	-0.806	0.000
H7	-0.524	-1.186	-0.880
H8	-0.524	-1.186	0.880
C9	0.000	0.729	0.000
H10	0.547	1.101	0.879
H11	0.547	1.101	-0.879
C12	-1.414	1.326	0.000
H13	-1.961	0.956	0.878
H14	-1.961	0.956	-0.878
C15	-1.423	2.858	0.000
H16	-0.912	3.257	0.885
H17	-0.912	3.257	-0.885
H18	-2.445	3.253	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		0.9652	1.4313	2.0888	2.0888	2.3933	2.6062	2.6062	3.7786	4.0858	4.0858	4.9566	5.0687	5.0687	6.2979	6.5273	6.5273	7.1360
H2	0.9652		1.9718	2.3440	2.3440	3.2413	3.4963	3.4963	4.5007	4.6895	4.6895	5.7887	5.9428	5.9428	7.0570	7.2212	7.2212	7.9482
C3	1.4313	1.9718		1.1011	1.1011	1.5225	2.1407	2.1407	2.5478	2.7798	2.7798	3.9221	4.2048	4.2048	5.1094	5.2723	5.2723	6.0382
H4	2.0888	2.3440	1.1011		1.7792	2.1623	3.0587	2.4947	2.7935	2.5726	3.1219	4.2236	4.4081	4.7492	5.2455	5.1766	5.4722	6.2227
H5	2.0888	2.3440	1.1011	1.7792		2.1623	2.4947	3.0587	2.7935	3.1219	2.5726	4.2236	4.7492	4.4081	5.2455	5.4722	5.1766	6.2227
C6	2.3933	3.2413	1.5225	2.1623	2.1623		1.0976	1.0976	1.5341	2.1663	2.1663	2.5634	2.7859	2.7859	3.9345	4.2594	4.2594	4.7434
H7	2.6062	3.4963	2.1407	3.0587	2.4947	1.0976		1.7605	2.1709	3.0767	2.5241	2.8059	3.1213	2.5791	4.2352	4.7965	4.4600	4.9157
H8	2.6062	3.4963	2.1407	2.4947	3.0587	1.0976	1.7605		2.1709	2.5241	3.0767	2.8059	2.5791	3.1213	4.2352	4.4600	4.7965	4.9157
C9	3.7786	4.5007	2.5478	2.7935	2.7935	1.5341	2.1709	2.1709		1.0999	1.0999	1.5348	2.1607	2.1607	2.5615	2.8303	2.8303	3.5142
H10	4.0858	4.6895	2.7798	2.5726	3.1219	2.1663	3.0767	2.5241	1.0999		1.7582	2.1603	2.5119	3.0654	2.7825	2.6041	3.1451	3.7887
H11	4.0858	4.6895	2.7798	3.1219	2.5726	2.1663	2.5241	3.0767	1.0999	1.7582		2.1603	3.0654	2.5119	2.7825	3.1451	2.6041	3.7887
C12	4.9566	5.7887	3.9221	4.2236	4.2236	2.5634	2.8059	2.8059	1.5348	2.1603	2.1603		1.0986	1.0986	1.5329	2.1832	2.1832	2.1856
H13	5.0687	5.9428	4.2048	4.4081	4.7492	2.7859	3.1213	2.5791	2.1607	2.5119	3.0654	1.0986		1.7557	2.1634	2.5294	3.0829	2.5061
H14	5.0687	5.9428	4.2048	4.7492	4.4081	2.7859	2.5791	3.1213	2.1607	3.0654	2.5119	1.0986	1.7557		2.1634	3.0829	2.5294	2.5061
C15	6.2979	7.0570	5.1094	5.2455	5.2455	3.9345	4.2352	4.2352	2.5615	2.7825	2.7825	1.5329	2.1634	2.1634		1.0966	1.0966	1.0954
H16	6.5273	7.2212	5.2723	5.1766	5.4722	4.2594	4.7965	4.4600	2.8303	2.6041	3.1451	2.1832	2.5294	3.0829	1.0966		1.7691	1.7696
H17	6.5273	7.2212	5.2723	5.4722	5.1766	4.2594	4.4600	4.7965	2.8303	3.1451	2.6041	2.1832	3.0829	2.5294	1.0966	1.7691		1.7696
H18	7.1360	7.9482	6.0382	6.2227	6.2227	4.7434	4.9157	4.9157	3.5142	3.7887	3.7887	2.1856	2.5061	2.5061	1.0954	1.7696	1.7696

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	110.465	O1	C3	H5	110.465
O1	C3	C6	108.202	H2	O1	C3	109.182
C3	C6	H7	108.485	C3	C6	H8	108.485
C3	C6	C9	112.929	H4	C3	H5	107.782
H4	C3	C6	109.965	H5	C3	C6	109.965
C6	C9	H10	109.553	C6	C9	H11	109.553
C6	C9	C12	113.293	H7	C6	H8	106.633
H7	C6	C9	110.047	H8	C6	C9	110.047
C9	C12	H13	109.147	C9	C12	H14	109.147
C9	C12	C15	113.235	H10	C9	H11	106.113
H10	C9	C12	109.038	H11	C9	C12	109.038
C12	C15	H16	111.171	C12	C15	H17	111.171
C12	C15	H18	111.439	H13	C12	H14	106.083
H13	C12	C15	109.490	H14	C12	C15	109.490
H16	C15	H17	107.544	H16	C15	H18	107.664
H17	C15	H18	107.664

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken	ESP
1	O	-0.538	-0.731
2	H	0.346	0.429
3	C	-0.089	0.316
4	H	0.121	-0.033
5	H	0.121	-0.033
6	C	-0.332	0.092
7	H	0.151	0.011
8	H	0.151	0.011
9	C	-0.181	-0.204
10	H	0.132	0.029
11	H	0.132	0.029
12	C	-0.097	0.295
13	H	0.139	-0.062
14	H	0.139	-0.062
15	C	-0.628	-0.214
16	H	0.144	0.043
17	H	0.144	0.043
18	H	0.145	0.040

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

	x	y	z	Total
	1.319	0.976	0.000	1.640
CHELPG
AIM
ESP	1.321	0.984	0.000	1.647

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.271	-4.139	0.000
y	-4.139	-45.092	0.000
z	0.000	0.000	-40.385

Traceless
	x	y	z
x	7.467	-4.139	0.000
y	-4.139	-7.264	0.000
z	0.000	0.000	-0.203

Polar
3z²-r²	-0.406
x²-y²	9.821
xy	-4.139
xz	0.000
yz	0.000

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

	x	y	z
x	9.753	-1.040	0.000
y	-1.040	10.991	0.000
z	0.000	0.000	8.430

<r²> (average value of r²) Å²

<r²>	304.811
(<r²>)^1/2	17.459

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

using model chemistry: B3LYP/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: B3LYP/6-31+G**

States and conformations

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