CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-272.855446
Energy at 298.15K	-272.868490
Nuclear repulsion energy	241.392265

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 BLYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3680	3660	12.78
2	A'	3020	3004	47.44
3	A'	2956	2941	68.30
4	A'	2953	2937	40.74
5	A'	2940	2925	31.14
6	A'	2926	2910	24.33
7	A'	2898	2883	53.98
8	A'	1487	1479	3.15
9	A'	1477	1469	5.15
10	A'	1467	1460	1.29
11	A'	1458	1450	0.67
12	A'	1455	1447	0.15
13	A'	1397	1389	13.03
14	A'	1377	1369	1.34
15	A'	1355	1347	0.49
16	A'	1318	1311	5.96
17	A'	1255	1248	10.15
18	A'	1193	1186	32.58
19	A'	1083	1077	2.59
20	A'	1027	1021	0.10
21	A'	1003	998	45.13
22	A'	977	972	54.66
23	A'	960	955	18.48
24	A'	866	861	4.44
25	A'	478	476	13.53
26	A'	350	348	0.10
27	A'	303	301	4.92
28	A'	131	130	1.68
29	A"	3015	2999	84.26
30	A"	2999	2983	59.56
31	A"	2973	2957	14.42
32	A"	2949	2933	4.37
33	A"	2927	2911	43.12
34	A"	1467	1460	8.14
35	A"	1297	1290	0.62
36	A"	1285	1279	1.53
37	A"	1260	1253	0.13
38	A"	1201	1194	0.04
39	A"	1151	1145	0.70
40	A"	964	959	0.83
41	A"	842	837	0.00
42	A"	757	753	0.24
43	A"	722	718	2.44
44	A"	245	244	112.27
45	A"	239	237	8.35
46	A"	140	140	3.07
47	A"	94	93	5.02
48	A"	71	71	2.46

Unscaled Zero Point Vibrational Energy (zpe) 35191.1 cm^-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 35004.6 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 BLYP/6-31+G**

A	B	C
0.51829	0.03704	0.03573

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.319	-2.844	0.000
H2	2.218	-3.224	0.000
C3	1.432	-1.397	0.000
H4	1.986	-1.053	0.896
H5	1.986	-1.053	-0.896
C6	0.014	-0.811	0.000
H7	-0.523	-1.193	-0.886
H8	-0.523	-1.193	0.886
C9	0.000	0.736	0.000
H10	0.550	1.111	0.885
H11	0.550	1.111	-0.885
C12	-1.426	1.336	0.000
H13	-1.976	0.963	0.884
H14	-1.976	0.963	-0.884
C15	-1.440	2.881	0.000
H16	-0.928	3.285	0.890
H17	-0.928	3.285	-0.890
H18	-2.470	3.274	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		0.9761	1.4515	2.1107	2.1107	2.4160	2.6277	2.6277	3.8152	4.1253	4.1253	5.0010	5.1122	5.1122	6.3552	6.5883	6.5883	7.1962
H2	0.9761		1.9894	2.3602	2.3602	3.2683	3.5250	3.5250	4.5391	4.7289	4.7289	5.8375	5.9923	5.9923	7.1173	7.2842	7.2842	8.0128
C3	1.4515	1.9894		1.1086	1.1086	1.5337	2.1560	2.1560	2.5687	2.8020	2.8020	3.9541	4.2384	4.2384	5.1523	5.3179	5.3179	6.0860
H4	2.1107	2.3602	1.1086		1.7928	2.1795	3.0812	2.5132	2.8195	2.5978	3.1499	4.2609	4.4460	4.7891	5.2934	5.2261	5.5231	6.2758
H5	2.1107	2.3602	1.1086	1.7928		2.1795	2.5132	3.0812	2.8195	3.1499	2.5978	4.2609	4.7891	4.4460	5.2934	5.5231	5.2261	6.2758
C6	2.4160	3.2683	1.5337	2.1795	2.1795		1.1049	1.1049	1.5466	2.1823	2.1823	2.5852	2.8089	2.8089	3.9678	4.2959	4.2959	4.7807
H7	2.6277	3.5250	2.1560	3.0812	2.5132	1.1049		1.7725	2.1863	3.0979	2.5416	2.8281	3.1454	2.6002	4.2690	4.8346	4.4963	4.9526
H8	2.6277	3.5250	2.1560	2.5132	3.0812	1.1049	1.7725		2.1863	2.5416	3.0979	2.8281	2.6002	3.1454	4.2690	4.4963	4.8346	4.9526
C9	3.8152	4.5391	2.5687	2.8195	2.8195	1.5466	2.1863	2.1863		1.1072	1.1072	1.5470	2.1766	2.1766	2.5836	2.8551	2.8551	3.5415
H10	4.1253	4.7289	2.8020	2.5978	3.1499	2.1823	3.0979	2.5416	1.1072		1.7698	2.1761	2.5300	3.0869	2.8060	2.6284	3.1718	3.8183
H11	4.1253	4.7289	2.8020	3.1499	2.5978	2.1823	2.5416	3.0979	1.1072	1.7698		2.1761	3.0869	2.5300	2.8060	3.1718	2.6284	3.8183
C12	5.0010	5.8375	3.9541	4.2609	4.2609	2.5852	2.8281	2.8281	1.5470	2.1761	2.1761		1.1059	1.1059	1.5447	2.1995	2.1995	2.2010
H13	5.1122	5.9923	4.2384	4.4460	4.7891	2.8089	3.1454	2.6002	2.1766	2.5300	3.0869	1.1059		1.7673	2.1786	2.5475	3.1044	2.5225
H14	5.1122	5.9923	4.2384	4.7891	4.4460	2.8089	2.6002	3.1454	2.1766	3.0869	2.5300	1.1059	1.7673		2.1786	3.1044	2.5475	2.5225
C15	6.3552	7.1173	5.1523	5.2934	5.2934	3.9678	4.2690	4.2690	2.5836	2.8060	2.8060	1.5447	2.1786	2.1786		1.1038	1.1038	1.1026
H16	6.5883	7.2842	5.3179	5.2261	5.5231	4.2959	4.8346	4.4963	2.8551	2.6284	3.1718	2.1995	2.5475	3.1044	1.1038		1.7809	1.7811
H17	6.5883	7.2842	5.3179	5.5231	5.2261	4.2959	4.4963	4.8346	2.8551	3.1718	2.6284	2.1995	3.1044	2.5475	1.1038	1.7809		1.7811
H18	7.1962	8.0128	6.0860	6.2758	6.2758	4.7807	4.9526	4.9526	3.5415	3.8183	3.8183	2.2010	2.5225	2.5225	1.1026	1.7811	1.7811

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	110.350	O1	C3	H5	110.350
O1	C3	C6	108.028	H2	O1	C3	108.481
C3	C6	H7	108.499	C3	C6	H8	108.499
C3	C6	C9	113.010	H4	C3	H5	107.912
H4	C3	C6	110.104	H5	C3	C6	110.104
C6	C9	H10	109.524	C6	C9	H11	109.524
C6	C9	C12	113.376	H7	C6	H8	106.667
H7	C6	C9	109.975	H8	C6	C9	109.975
C9	C12	H13	109.132	C9	C12	H14	109.132
C9	C12	C15	113.366	H10	C9	H11	106.117
H10	C9	C12	109.021	H11	C9	C12	109.021
C12	C15	H16	111.204	C12	C15	H17	111.204
C12	C15	H18	111.386	H13	C12	H14	106.071
H13	C12	C15	109.440	H14	C12	C15	109.440
H16	C15	H17	107.554	H16	C15	H18	107.652
H17	C15	H18	107.652

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	O	-0.511
2	H	0.337
3	C	-0.154
4	H	0.121
5	H	0.121
6	C	-0.283
7	H	0.148
8	H	0.148
9	C	-0.171
10	H	0.129
11	H	0.129
12	C	-0.066
13	H	0.136
14	H	0.136
15	C	-0.651
16	H	0.144
17	H	0.144
18	H	0.143

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

	x	y	z	Total
	1.276	0.997	0.000	1.619
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.829	-4.065	0.000
y	-4.065	-45.694	0.000
z	0.000	0.000	-40.882

Traceless
	x	y	z
x	7.459	-4.065	0.000
y	-4.065	-7.338	0.000
z	0.000	0.000	-0.121

Polar
3z²-r²	-0.242
x²-y²	9.865
xy	-4.065
xz	0.000
yz	0.000

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>	310.035
(<r²>)^1/2	17.608

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

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

States and conformations

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