CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311+G(3df,2p)

	hartrees
Energy at 0K	-273.084792
Energy at 298.15K	-273.098068
Nuclear repulsion energy	244.235015

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/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3848	3721	29.94
2	A'	3080	2979	40.61
3	A'	3018	2918	72.11
4	A'	3015	2916	24.83
5	A'	3004	2905	20.45
6	A'	2989	2891	17.65
7	A'	2964	2867	45.64
8	A'	1527	1477	4.13
9	A'	1514	1464	6.31
10	A'	1503	1454	0.90
11	A'	1494	1444	0.62
12	A'	1490	1441	0.08
13	A'	1446	1398	6.07
14	A'	1414	1368	2.28
15	A'	1397	1351	0.25
16	A'	1359	1314	7.56
17	A'	1295	1252	15.74
18	A'	1232	1192	30.35
19	A'	1121	1084	2.54
20	A'	1065	1030	0.18
21	A'	1055	1020	97.00
22	A'	1026	992	8.65
23	A'	997	964	13.21
24	A'	896	866	3.45
25	A'	495	479	12.39
26	A'	362	350	0.07
27	A'	314	303	4.50
28	A'	135	131	1.47
29	A"	3074	2973	74.84
30	A"	3058	2957	52.28
31	A"	3033	2933	7.57
32	A"	3008	2909	2.53
33	A"	2989	2890	33.52
34	A"	1502	1452	7.34
35	A"	1334	1290	0.37
36	A"	1323	1280	0.86
37	A"	1298	1255	0.00
38	A"	1238	1197	0.21
39	A"	1189	1149	0.78
40	A"	991	958	0.67
41	A"	864	835	0.01
42	A"	774	749	0.15
43	A"	737	713	2.94
44	A"	261	252	110.08
45	A"	244	236	1.37
46	A"	147	142	1.87
47	A"	98	95	3.62
48	A"	74	71	1.75

Unscaled Zero Point Vibrational Energy (zpe) 36146.5 cm^-1
Scaled (by 0.967) 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/6-311+G(3df,2p)

A	B	C
0.53049	0.03792	0.03658

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

Geometric Data calculated at B3LYP/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.305	-2.810	0.000
H2	2.186	-3.191	0.000
C3	1.408	-1.387	0.000
H4	1.957	-1.043	0.886
H5	1.957	-1.043	-0.886
C6	0.006	-0.804	0.000
H7	-0.528	-1.181	-0.877
H8	-0.528	-1.181	0.877
C9	0.000	0.725	0.000
H10	0.546	1.094	0.875
H11	0.546	1.094	-0.875
C12	-1.408	1.324	0.000
H13	-1.954	0.957	0.874
H14	-1.954	0.957	-0.874
C15	-1.412	2.853	0.000
H16	-0.902	3.249	0.881
H17	-0.902	3.249	-0.881
H18	-2.428	3.250	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		0.9604	1.4264	2.0809	2.0809	2.3898	2.6039	2.6039	3.7684	4.0725	4.0725	4.9449	5.0575	5.0575	6.2804	6.5077	6.5077	7.1171
H2	0.9604		1.9648	2.3346	2.3346	3.2331	3.4894	3.4894	4.4856	4.6716	4.6716	5.7715	5.9262	5.9262	7.0339	7.1961	7.1961	7.9233
C3	1.4264	1.9648		1.0972	1.0972	1.5185	2.1351	2.1351	2.5389	2.7691	2.7691	3.9094	4.1913	4.1913	5.0920	5.2537	5.2537	6.0180
H4	2.0809	2.3346	1.0972		1.7712	2.1558	3.0493	2.4886	2.7825	2.5615	3.1083	4.2088	4.3934	4.7326	5.2260	5.1568	5.4509	6.2002
H5	2.0809	2.3346	1.0972	1.7712		2.1558	2.4886	3.0493	2.7825	3.1083	2.5615	4.2088	4.7326	4.3934	5.2260	5.4509	5.1568	6.2002
C6	2.3898	3.2331	1.5185	2.1558	2.1558		1.0935	1.0935	1.5292	2.1587	2.1587	2.5552	2.7766	2.7766	3.9217	4.2452	4.2452	4.7282
H7	2.6039	3.4894	2.1351	3.0493	2.4886	1.0935		1.7530	2.1636	3.0657	2.5159	2.7964	3.1100	2.5705	4.2213	4.7800	4.4453	4.9000
H8	2.6039	3.4894	2.1351	2.4886	3.0493	1.0935	1.7530		2.1636	2.5159	3.0657	2.7964	2.5705	3.1100	4.2213	4.4453	4.7800	4.9000
C9	3.7684	4.4856	2.5389	2.7825	2.7825	1.5292	2.1636	2.1636		1.0956	1.0956	1.5302	2.1535	2.1535	2.5531	2.8205	2.8205	3.5025
H10	4.0725	4.6716	2.7691	2.5615	3.1083	2.1587	3.0657	2.5159	1.0956		1.7507	2.1533	2.5040	3.0546	2.7731	2.5954	3.1337	3.7756
H11	4.0725	4.6716	2.7691	3.1083	2.5615	2.1587	2.5159	3.0657	1.0956	1.7507		2.1533	3.0546	2.5040	2.7731	3.1337	2.5954	3.7756
C12	4.9449	5.7715	3.9094	4.2088	4.2088	2.5552	2.7964	2.7964	1.5302	2.1533	2.1533		1.0942	1.0942	1.5282	2.1759	2.1759	2.1788
H13	5.0575	5.9262	4.1913	4.3934	4.7326	2.7766	3.1100	2.5705	2.1535	2.5040	3.0546	1.0942		1.7482	2.1565	2.5215	3.0721	2.4987
H14	5.0575	5.9262	4.1913	4.7326	4.3934	2.7766	2.5705	3.1100	2.1535	3.0546	2.5040	1.0942	1.7482		2.1565	3.0721	2.5215	2.4987
C15	6.2804	7.0339	5.0920	5.2260	5.2260	3.9217	4.2213	4.2213	2.5531	2.7731	2.7731	1.5282	2.1565	2.1565		1.0922	1.0922	1.0909
H16	6.5077	7.1961	5.2537	5.1568	5.4509	4.2452	4.7800	4.4453	2.8205	2.5954	3.1337	2.1759	2.5215	3.0721	1.0922		1.7616	1.7621
H17	6.5077	7.1961	5.2537	5.4509	5.1568	4.2452	4.4453	4.7800	2.8205	3.1337	2.5954	2.1759	3.0721	2.5215	1.0922	1.7616		1.7621
H18	7.1171	7.9233	6.0180	6.2002	6.2002	4.7282	4.9000	4.9000	3.5025	3.7756	3.7756	2.1788	2.4987	2.4987	1.0909	1.7621	1.7621

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	110.415	O1	C3	H5	110.415
O1	C3	C6	108.445	H2	O1	C3	109.249
C3	C6	H7	108.561	C3	C6	H8	108.561
C3	C6	C9	112.826	H4	C3	H5	107.637
H4	C3	C6	109.965	H5	C3	C6	109.965
C6	C9	H10	109.557	C6	C9	H11	109.557
C6	C9	C12	113.275	H7	C6	H8	106.560
H7	C6	C9	110.060	H8	C6	C9	110.060
C9	C12	H13	109.157	C9	C12	H14	109.157
C9	C12	C15	113.188	H10	C9	H11	106.069
H10	C9	C12	109.064	H11	C9	C12	109.064
C12	C15	H16	111.186	C12	C15	H17	111.186
C12	C15	H18	111.495	H13	C12	H14	106.040
H13	C12	C15	109.524	H14	C12	C15	109.524
H16	C15	H17	107.504	H16	C15	H18	107.639
H17	C15	H18	107.639

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	O	-0.608
2	H	0.220
3	C	-0.041
4	H	0.141
5	H	0.141
6	C	-0.112
7	H	0.144
8	H	0.144
9	C	-0.350
10	H	0.154
11	H	0.154
12	C	-0.167
13	H	0.144
14	H	0.144
15	C	-0.538
16	H	0.146
17	H	0.146
18	H	0.140

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

	x	y	z	Total
	1.186	0.896	0.000	1.487
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	10.313	-1.292	0.000
y	-1.292	11.854	0.000
z	0.000	0.000	8.862

<r²> (average value of r²) Å²

<r²>	303.072
(<r²>)^1/2	17.409

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

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