CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-272.825807
Energy at 298.15K	-272.838948
Nuclear repulsion energy	241.569992

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3621	3627	7.35
2	A'	3013	3018	42.87
3	A'	2943	2948	48.03
4	A'	2941	2946	52.33
5	A'	2929	2934	23.62
6	A'	2914	2919	19.84
7	A'	2853	2857	65.87
8	A'	1460	1462	2.32
9	A'	1446	1448	2.72
10	A'	1435	1438	0.16
11	A'	1425	1427	0.63
12	A'	1420	1423	0.26
13	A'	1404	1406	8.77
14	A'	1359	1361	0.47
15	A'	1348	1351	0.19
16	A'	1310	1312	11.77
17	A'	1254	1256	16.85
18	A'	1196	1198	32.08
19	A'	1086	1088	1.12
20	A'	1039	1040	0.13
21	A'	1017	1019	58.25
22	A'	1001	1003	29.18
23	A'	969	971	14.73
24	A'	872	873	3.36
25	A'	480	481	10.70
26	A'	353	354	0.05
27	A'	303	303	3.76
28	A'	130	130	1.19
29	A"	3006	3011	71.92
30	A"	2983	2988	71.13
31	A"	2960	2965	10.73
32	A"	2936	2940	3.26
33	A"	2872	2877	68.63
34	A"	1431	1433	4.79
35	A"	1287	1289	0.53
36	A"	1272	1274	0.40
37	A"	1249	1251	0.13
38	A"	1187	1189	0.10
39	A"	1140	1142	0.81
40	A"	957	959	1.16
41	A"	838	840	0.00
42	A"	760	762	0.13
43	A"	729	730	3.04
44	A"	265	266	95.04
45	A"	247	247	2.08
46	A"	149	150	1.24
47	A"	99	99	3.79
48	A"	74	74	0.82

Unscaled Zero Point Vibrational Energy (zpe) 34980.7 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 35036.7 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 BLYP/cc-pVDZ

A	B	C
0.51521	0.03723	0.03591

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.308	-2.834	0.000
H2	2.213	-3.204	0.000
C3	1.435	-1.400	0.000
H4	1.995	-1.039	0.899
H5	1.995	-1.039	-0.899
C6	0.021	-0.808	0.000
H7	-0.520	-1.198	-0.890
H8	-0.520	-1.198	0.890
C9	0.000	0.734	0.000
H10	0.554	1.114	0.889
H11	0.554	1.114	-0.889
C12	-1.424	1.331	0.000
H13	-1.978	0.953	0.888
H14	-1.978	0.953	-0.888
C15	-1.440	2.873	0.000
H16	-0.924	3.282	0.895
H17	-0.924	3.282	-0.895
H18	-2.476	3.270	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		0.9784	1.4396	2.1215	2.1215	2.4000	2.6095	2.6095	3.8000	4.1160	4.1160	4.9810	5.0919	5.0919	6.3335	6.5712	6.5712	7.1810
H2	0.9784		1.9649	2.3537	2.3537	3.2477	3.5055	3.5055	4.5173	4.7100	4.7100	5.8136	5.9699	5.9699	7.0901	7.2598	7.2598	7.9934
C3	1.4396	1.9649		1.1190	1.1190	1.5328	2.1575	2.1575	2.5713	2.8077	2.8077	3.9536	4.2395	4.2395	5.1495	5.3179	5.3179	6.0906
H4	2.1215	2.3537	1.1190		1.7977	2.1819	3.0909	2.5207	2.8168	2.5909	3.1478	4.2567	4.4453	4.7909	5.2832	5.2148	5.5146	6.2742
H5	2.1215	2.3537	1.1190	1.7977		2.1819	2.5207	3.0909	2.8168	3.1478	2.5909	4.2567	4.7909	4.4453	5.2832	5.5146	5.2148	6.2742
C6	2.4000	3.2477	1.5328	2.1819	2.1819		1.1121	1.1121	1.5423	2.1836	2.1836	2.5814	2.8083	2.8083	3.9599	4.2917	4.2917	4.7812
H7	2.6095	3.5055	2.1575	3.0909	2.5207	1.1121		1.7798	2.1899	3.1085	2.5493	2.8294	3.1486	2.5987	4.2670	4.8389	4.4978	4.9574
H8	2.6095	3.5055	2.1575	2.5207	3.0909	1.1121	1.7798		2.1899	2.5493	3.1085	2.8294	2.5987	3.1486	4.2670	4.4978	4.8389	4.9574
C9	3.8000	4.5173	2.5713	2.8168	2.8168	1.5423	2.1899	2.1899		1.1142	1.1142	1.5442	2.1796	2.1796	2.5781	2.8539	2.8539	3.5438
H10	4.1160	4.7100	2.8077	2.5909	3.1478	2.1836	3.1085	2.5493	1.1142		1.7778	2.1797	2.5377	3.0979	2.8036	2.6240	3.1728	3.8234
H11	4.1160	4.7100	2.8077	3.1478	2.5909	2.1836	2.5493	3.1085	1.1142	1.7778		2.1797	3.0979	2.5377	2.8036	3.1728	2.6240	3.8234
C12	4.9810	5.8136	3.9536	4.2567	4.2567	2.5814	2.8294	2.8294	1.5442	2.1797	2.1797		1.1129	1.1129	1.5415	2.2033	2.2033	2.2054
H13	5.0919	5.9699	4.2395	4.4453	4.7909	2.8083	3.1486	2.5987	2.1796	2.5377	3.0979	1.1129		1.7757	2.1824	2.5561	3.1163	2.5303
H14	5.0919	5.9699	4.2395	4.7909	4.4453	2.8083	2.5987	3.1486	2.1796	3.0979	2.5377	1.1129	1.7757		2.1824	3.1163	2.5561	2.5303
C15	6.3335	7.0901	5.1495	5.2832	5.2832	3.9599	4.2670	4.2670	2.5781	2.8036	2.8036	1.5415	2.1824	2.1824		1.1108	1.1108	1.1092
H16	6.5712	7.2598	5.3179	5.2148	5.5146	4.2917	4.8389	4.4978	2.8539	2.6240	3.1728	2.2033	2.5561	3.1163	1.1108		1.7896	1.7911
H17	6.5712	7.2598	5.3179	5.5146	5.2148	4.2917	4.4978	4.8389	2.8539	3.1728	2.6240	2.2033	3.1163	2.5561	1.1108	1.7896		1.7911
H18	7.1810	7.9934	6.0906	6.2742	6.2742	4.7812	4.9574	4.9574	3.5438	3.8234	3.8234	2.2054	2.5303	2.5303	1.1092	1.7911	1.7911

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	111.410	O1	C3	H5	111.410
O1	C3	C6	107.648	H2	O1	C3	107.157
C3	C6	H7	108.267	C3	C6	H8	108.267
C3	C6	C9	113.475	H4	C3	H5	106.886
H4	C3	C6	109.745	H5	C3	C6	109.745
C6	C9	H10	109.516	C6	C9	H11	109.516
C6	C9	C12	113.517	H7	C6	H8	106.299
H7	C6	C9	110.128	H8	C6	C9	110.128
C9	C12	H13	109.146	C9	C12	H14	109.146
C9	C12	C15	113.340	H10	C9	H11	105.839
H10	C9	C12	109.082	H11	C9	C12	109.082
C12	C15	H16	111.308	C12	C15	H17	111.308
C12	C15	H18	111.571	H13	C12	H14	105.833
H13	C12	C15	109.550	H14	C12	C15	109.550
H16	C15	H17	107.319	H16	C15	H18	107.561
H17	C15	H18	107.561

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.239
2	H	0.128
3	C	0.134
4	H	-0.016
5	H	-0.016
6	C	0.027
7	H	-0.005
8	H	-0.005
9	C	0.006
10	H	-0.013
11	H	-0.013
12	C	-0.002
13	H	-0.008
14	H	-0.008
15	C	0.024
16	H	0.004
17	H	0.004
18	H	-0.001

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

	x	y	z	Total
	1.171	0.536	0.000	1.288
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.564	-3.882	0.000
y	-3.882	-42.643	0.000
z	0.000	0.000	-40.126

Traceless
	x	y	z
x	5.821	-3.882	0.000
y	-3.882	-4.798	0.000
z	0.000	0.000	-1.023

Polar
3z²-r²	-2.046
x²-y²	7.079
xy	-3.882
xz	0.000
yz	0.000

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

	x	y	z
x	9.709	-1.366	0.000
y	-1.366	10.897	0.000
z	0.000	0.000	8.200

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

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/cc-pVDZ

States and conformations

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