CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-272.634431
Energy at 298.15K	-272.647809
HF Energy	-272.360404
Nuclear repulsion energy	244.182271

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3778	3586	13.86
2	A'	3151	2991	39.39
3	A'	3080	2923	48.69
4	A'	3075	2919	30.99
5	A'	3065	2909	24.70
6	A'	3048	2893	19.92
7	A'	3016	2862	50.27
8	A'	1580	1499	3.21
9	A'	1562	1483	4.36
10	A'	1552	1473	0.45
11	A'	1541	1463	0.81
12	A'	1538	1460	0.11
13	A'	1497	1421	10.51
14	A'	1459	1385	1.82
15	A'	1443	1370	0.47
16	A'	1391	1320	9.82
17	A'	1323	1256	24.75
18	A'	1261	1197	35.67
19	A'	1149	1091	2.13
20	A'	1094	1038	0.17
21	A'	1091	1035	81.50
22	A'	1059	1005	4.23
23	A'	1025	973	14.89
24	A'	919	872	3.30
25	A'	501	475	12.38
26	A'	368	349	0.08
27	A'	318	301	4.75
28	A'	137	130	1.60
29	A"	3147	2987	67.09
30	A"	3128	2969	58.29
31	A"	3103	2946	13.15
32	A"	3078	2922	4.83
33	A"	3046	2892	56.09
34	A"	1551	1472	6.11
35	A"	1365	1295	0.66
36	A"	1351	1282	0.96
37	A"	1329	1261	0.06
38	A"	1267	1203	0.28
39	A"	1219	1157	1.49
40	A"	1011	960	1.22
41	A"	883	838	0.04
42	A"	791	751	0.46
43	A"	751	713	2.75
44	A"	287	273	125.40
45	A"	253	241	0.96
46	A"	155	147	1.81
47	A"	100	95	4.42
48	A"	78	74	1.54

Unscaled Zero Point Vibrational Energy (zpe) 36953.9 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 35076.7 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 B2PLYP/6-31G*

A	B	C
0.52661	0.03801	0.03666

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.311	-2.825	0.000
H2	2.210	-3.187	0.000
C3	1.404	-1.400	0.000
H4	1.943	-1.039	0.889
H5	1.943	-1.039	-0.889
C6	-0.003	-0.813	0.000
H7	-0.534	-1.187	-0.881
H8	-0.534	-1.187	0.881
C9	0.000	0.723	0.000
H10	0.541	1.086	0.881
H11	0.541	1.086	-0.881
C12	-1.413	1.335	0.000
H13	-1.953	0.977	0.883
H14	-1.953	0.977	-0.883
C15	-1.405	2.874	0.000
H16	-0.885	3.259	0.882
H17	-0.885	3.259	-0.882
H18	-2.419	3.284	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		0.9694	1.4280	2.0929	2.0929	2.4026	2.6197	2.6197	3.7830	4.0825	4.0825	4.9727	5.0882	5.0882	6.3134	6.5277	6.5277	7.1575
H2	0.9694		1.9607	2.3403	2.3403	3.2453	3.5081	3.5081	4.4921	4.6715	4.6715	5.7948	5.9543	5.9543	7.0576	7.2045	7.2045	7.9563
C3	1.4280	1.9607		1.1006	1.1006	1.5237	2.1391	2.1391	2.5456	2.7752	2.7752	3.9263	4.2068	4.2068	5.1145	5.2648	5.2648	6.0457
H4	2.0929	2.3403	1.1006		1.7775	2.1507	3.0476	2.4815	2.7695	2.5454	3.1004	4.2057	4.3866	4.7307	5.2257	5.1441	5.4404	6.2048
H5	2.0929	2.3403	1.1006	1.7775		2.1507	2.4815	3.0476	2.7695	3.1004	2.5454	4.2057	4.7307	4.3866	5.2257	5.4404	5.1441	6.2048
C6	2.4026	3.2453	1.5237	2.1507	2.1507		1.0943	1.0943	1.5369	2.1635	2.1635	2.5701	2.7909	2.7909	3.9453	4.2588	4.2588	4.7566
H7	2.6197	3.5081	2.1391	3.0476	2.4815	1.0943		1.7611	2.1706	3.0706	2.5148	2.8124	3.1314	2.5880	4.2461	4.7954	4.4596	4.9312
H8	2.6197	3.5081	2.1391	2.4815	3.0476	1.0943	1.7611		2.1706	2.5148	3.0706	2.8124	2.5880	3.1314	4.2461	4.4596	4.7954	4.9312
C9	3.7830	4.4921	2.5456	2.7695	2.7695	1.5369	2.1706	2.1706		1.0960	1.0960	1.5399	2.1581	2.1581	2.5689	2.8263	2.8263	3.5222
H10	4.0825	4.6715	2.7752	2.5454	3.1004	2.1635	3.0706	2.5148	1.0960		1.7629	2.1585	2.4967	3.0569	2.7860	2.5986	3.1407	3.7907
H11	4.0825	4.6715	2.7752	3.1004	2.5454	2.1635	2.5148	3.0706	1.0960	1.7629		2.1585	3.0569	2.4967	2.7860	3.1407	2.5986	3.7907
C12	4.9727	5.7948	3.9263	4.2057	4.2057	2.5701	2.8124	2.8124	1.5399	2.1585	2.1585		1.0946	1.0946	1.5395	2.1814	2.1814	2.1930
H13	5.0882	5.9543	4.2068	4.3866	4.7307	2.7909	3.1314	2.5880	2.1581	2.4967	3.0569	1.0946		1.7650	2.1631	2.5192	3.0759	2.5132
H14	5.0882	5.9543	4.2068	4.7307	4.3866	2.7909	2.5880	3.1314	2.1581	3.0569	2.4967	1.0946	1.7650		2.1631	3.0759	2.5192	2.5132
C15	6.3134	7.0576	5.1145	5.2257	5.2257	3.9453	4.2461	4.2461	2.5689	2.7860	2.7860	1.5395	2.1631	2.1631		1.0939	1.0939	1.0938
H16	6.5277	7.2045	5.2648	5.1441	5.4404	4.2588	4.7954	4.4596	2.8263	2.5986	3.1407	2.1814	2.5192	3.0759	1.0939		1.7646	1.7701
H17	6.5277	7.2045	5.2648	5.4404	5.1441	4.2588	4.4596	4.7954	2.8263	3.1407	2.5986	2.1814	3.0759	2.5192	1.0939	1.7646		1.7701
H18	7.1575	7.9563	6.0457	6.2048	6.2048	4.7566	4.9312	4.9312	3.5222	3.7907	3.7907	2.1930	2.5132	2.5132	1.0938	1.7701	1.7701

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	111.068	O1	C3	H5	111.068
O1	C3	C6	108.926	H2	O1	C3	108.209
C3	C6	H7	108.465	C3	C6	H8	108.465
C3	C6	C9	112.546	H4	C3	H5	107.708
H4	C3	C6	109.012	H5	C3	C6	109.012
C6	C9	H10	109.369	C6	C9	H11	109.369
C6	C9	C12	113.293	H7	C6	H8	107.154
H7	C6	C9	110.022	H8	C6	C9	110.022
C9	C12	H13	108.830	C9	C12	H14	108.830
C9	C12	C15	113.069	H10	C9	H11	107.067
H10	C9	C12	108.776	H11	C9	C12	108.776
C12	C15	H16	110.727	C12	C15	H17	110.727
C12	C15	H18	111.654	H13	C12	H14	107.463
H13	C12	C15	109.248	H14	C12	C15	109.248
H16	C15	H17	107.532	H16	C15	H18	108.024
H17	C15	H18	108.024

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.674
2	H	0.409
3	C	-0.011
4	H	0.125
5	H	0.125
6	C	-0.285
7	H	0.156
8	H	0.156
9	C	-0.283
10	H	0.138
11	H	0.138
12	C	-0.271
13	H	0.144
14	H	0.144
15	C	-0.460
16	H	0.148
17	H	0.148
18	H	0.152

Electric dipole moments

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	8.542	-1.094	0.000
y	-1.094	9.495	0.000
z	0.000	0.000	7.459

<r²> (average value of r²) Å²

<r²>	301.945
(<r²>)^1/2	17.377

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

using model chemistry: B2PLYP/6-31G*

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: B2PLYP/6-31G*

States and conformations

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