CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at G3B3

	hartrees
Energy at 0K	-272.730157
Energy at 298.15K	-272.720893
HF Energy	-272.980746
Nuclear repulsion energy	257.701092

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3760	3611	9.53
2	A	3140	3015	27.10
3	A	3116	2992	33.24
4	A	3109	2985	60.41
5	A	3104	2981	56.92
6	A	3079	2956	24.28
7	A	3070	2948	1.87
8	A	3048	2927	30.81
9	A	3042	2922	56.37
10	A	3039	2918	22.36
11	A	3034	2913	2.19
12	A	2955	2838	52.44
13	A	1543	1482	5.76
14	A	1540	1479	5.01
15	A	1531	1470	5.83
16	A	1526	1466	4.57
17	A	1512	1452	1.32
18	A	1502	1443	0.30
19	A	1455	1397	5.82
20	A	1437	1380	2.42
21	A	1433	1376	2.69
22	A	1416	1360	12.94
23	A	1391	1335	0.21
24	A	1345	1292	16.69
25	A	1328	1275	5.97
26	A	1301	1249	7.90
27	A	1271	1220	32.56
28	A	1179	1132	20.45
29	A	1167	1121	3.99
30	A	1101	1057	10.72
31	A	1067	1024	23.36
32	A	1050	1008	4.66
33	A	1030	989	0.11
34	A	982	943	51.26
35	A	935	898	8.87
36	A	869	834	4.62
37	A	784	753	1.48
38	A	778	747	0.21
39	A	497	477	2.90
40	A	478	459	8.56
41	A	396	380	3.62
42	A	313	301	24.17
43	A	302	290	70.96
44	A	240	230	28.33
45	A	217	209	3.18
46	A	189	182	0.58
47	A	108	103	1.71
48	A	92	89	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36398.6 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 34953.6 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/6-31G*

A	B	C
0.24681	0.06263	0.05446

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	0.025	0.216
C2	-1.283	-0.682	-0.250
C3	1.263	-0.722	-0.213
C4	-2.568	-0.020	0.254
C5	2.561	-0.037	0.230
O6	-0.049	1.348	-0.331
H7	-0.024	0.084	1.320
H8	-1.240	-1.727	0.085
H9	-1.278	-0.700	-1.348
H10	1.254	-0.823	-1.306
H11	1.227	-1.738	0.203
H12	-3.454	-0.546	-0.119
H13	-2.614	-0.027	1.350
H14	-2.621	1.021	-0.078
H15	3.438	-0.622	-0.065
H16	2.667	0.954	-0.228
H17	2.597	0.087	1.321
H18	0.657	1.864	0.087

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5294	1.5361	2.5603	2.5701	1.4325	1.1056	2.1452	2.1411	2.1518	2.1529	3.5086	2.8418	2.8111	3.5183	2.8669	2.8309	1.9597
C2	1.5294		2.5464	1.5313	3.9264	2.3766	2.1529	1.0982	1.0984	2.7508	2.7601	2.1799	2.1821	2.1725	4.7247	4.2746	4.2554	3.2175
C3	1.5361	2.5464		3.9232	1.5325	2.4535	2.1581	2.7139	2.7835	1.0981	1.0986	4.7218	4.2377	4.2594	2.1822	2.1860	2.1872	2.6724
C4	2.5603	1.5313	3.9232		5.1290	2.9261	2.7605	2.1694	2.1665	4.2053	4.1663	1.0958	1.0974	1.0937	6.0450	5.3466	5.2756	3.7386
C5	2.5701	3.9264	1.5325	5.1290		3.0069	2.8080	4.1621	4.2031	2.1649	2.1620	6.0465	5.2945	5.2973	1.0953	1.0969	1.0979	2.6937
O6	1.4325	2.3766	2.4535	2.9261	3.0069		2.0799	3.3237	2.5961	2.7129	3.3818	3.9026	3.3614	2.6052	4.0137	2.7458	3.3645	0.9687
H7	1.1056	2.1529	2.1581	2.7605	2.8080	2.0799		2.5068	3.0507	3.0583	2.4766	3.7728	2.5922	3.0943	3.7955	3.2244	2.6215	2.2699
H8	2.1452	1.0982	2.7139	2.1694	4.1621	3.3237	2.5068		1.7630	2.9948	2.4698	2.5177	2.5256	3.0795	4.8093	4.7484	4.4205	4.0607
H9	2.1411	1.0984	2.7835	2.1665	4.2031	2.5961	3.0507	1.7630		2.5349	3.1238	2.5040	3.0853	2.5257	4.8883	4.4216	4.7705	3.5178
H10	2.1518	2.7508	1.0981	4.2053	2.1649	2.7129	3.0583	2.9948	2.5349		1.7650	4.8630	4.7589	4.4632	2.5206	2.5133	3.0874	3.0845
H11	2.1529	2.7601	1.0986	4.1663	2.1620	3.3818	2.4766	2.4698	3.1238	1.7650		4.8413	4.3584	4.7431	2.4916	3.0833	2.5410	3.6484
H12	3.5086	2.1799	4.7218	1.0958	6.0465	3.9026	3.7728	2.5177	2.5040	4.8630	4.8413		1.7706	1.7752	6.8931	6.3030	6.2525	4.7697
H13	2.8418	2.1821	4.2377	1.0974	5.2945	3.3614	2.5922	2.5256	3.0853	4.7589	4.3584	1.7706		1.7713	6.2438	5.5982	5.2125	3.9836
H14	2.8111	2.1725	4.2594	1.0937	5.2973	2.6052	3.0943	3.0795	2.5257	4.4632	4.7431	1.7752	1.7713		6.2779	5.2902	5.4824	3.3883
H15	3.5183	4.7247	2.1822	6.0450	1.0953	4.0137	3.7955	4.8093	4.8883	2.5206	2.4916	6.8931	6.2438	6.2779		1.7622	1.7688	3.7331
H16	2.8669	4.2746	2.1860	5.3466	1.0969	2.7458	3.2244	4.7484	4.4216	2.5133	3.0833	6.3030	5.5982	5.2902	1.7622		1.7765	2.2285
H17	2.8309	4.2554	2.1872	5.2756	1.0979	3.3645	2.6215	4.4205	4.7705	3.0874	2.5410	6.2525	5.2125	5.4824	1.7688	1.7765		2.9059
H18	1.9597	3.2175	2.6724	3.7386	2.6937	0.9687	2.2699	4.0607	3.5178	3.0845	3.6484	4.7697	3.9836	3.3883	3.7331	2.2285	2.9059

picture of 3-Pentanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.557	C1	C2	H8	108.429
C1	C2	H9	107.985	C1	C3	C5	113.624
C1	C3	H10	108.283	C1	C3	H11	108.746
C1	O6	H18	108.565	C2	C1	C3	112.161
C2	C1	O6	106.895	C2	C1	H7	108.256
C2	C4	H12	111.036	C2	C4	H13	111.116
C2	C4	H14	110.658	C3	C1	O6	111.503
C3	C1	H7	108.203	C3	C5	H15	111.158
C3	C5	H16	111.313	C3	C5	H17	111.392
C4	C2	H8	110.001	C4	C2	H9	109.783
C5	C3	H10	109.566	C5	C3	H11	109.414
O6	C1	H7	109.765	H8	C2	H9	106.845
H10	C3	H11	106.989	H12	C4	H13	107.654
H12	C4	H14	108.321	H13	C4	H14	107.927
H15	C5	H16	107.172	H15	C5	H17	107.514
H16	C5	H17	108.097

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.143
2	C	-0.253
3	C	-0.251
4	C	-0.446
5	C	-0.465
6	O	-0.630
7	H	0.102
8	H	0.128
9	H	0.141
10	H	0.141
11	H	0.129
12	H	0.138
13	H	0.134
14	H	0.168
15	H	0.152
16	H	0.139
17	H	0.141
18	H	0.392

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

	x	y	z	Total
	1.116	-0.438	0.929	1.517
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₅H₁₂O (3-Pentanol)

using model chemistry: G3B3

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 (3-Pentanol)

using model chemistry: G3B3

States and conformations

All results from a given calculation for C₅H₁₂O (3-Pentanol)