CCCBDB calculation results Page

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

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-272.942579
Energy at 298.15K	-272.955780
Nuclear repulsion energy	241.782763

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3684	3541	2.69
2	A'	3122	3001	61.31
3	A'	3053	2935	53.42
4	A'	3031	2913	17.30
5	A'	3029	2911	78.71
6	A'	3014	2898	36.04
7	A'	3000	2884	44.46
8	A'	1538	1479	14.78
9	A'	1531	1471	3.73
10	A'	1522	1464	3.71
11	A'	1516	1457	0.61
12	A'	1515	1457	0.30
13	A'	1455	1399	6.58
14	A'	1434	1379	9.65
15	A'	1404	1350	0.31
16	A'	1373	1320	3.29
17	A'	1308	1258	15.28
18	A'	1236	1188	31.78
19	A'	1132	1088	9.57
20	A'	1093	1050	0.27
21	A'	1064	1023	21.00
22	A'	1007	968	58.50
23	A'	1002	963	23.44
24	A'	903	868	9.60
25	A'	488	470	15.73
26	A'	361	347	0.15
27	A'	308	296	6.44
28	A'	134	128	2.50
29	A"	3123	3002	185.71
30	A"	3114	2994	12.51
31	A"	3079	2959	14.50
32	A"	3051	2932	9.41
33	A"	3046	2928	43.70
34	A"	1521	1462	11.73
35	A"	1331	1279	1.59
36	A"	1323	1272	0.75
37	A"	1301	1251	0.08
38	A"	1241	1193	0.38
39	A"	1185	1139	0.92
40	A"	997	959	0.97
41	A"	878	844	0.79
42	A"	796	765	0.08
43	A"	753	724	9.64
44	A"	276	265	169.99
45	A"	230	221	0.48
46	A"	137	132	2.46
47	A"	90	87	6.03
48	A"	69	66	2.61

Unscaled Zero Point Vibrational Energy (zpe) 36397.6 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 34989.1 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/SDD

A	B	C
0.51694	0.03726	0.03593

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

Geometric Data calculated at B3LYP/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.330	-2.832	0.000
H2	2.216	-3.252	0.000
C3	1.446	-1.370	0.000
H4	1.994	-1.027	0.894
H5	1.994	-1.027	-0.894
C6	0.026	-0.802	0.000
H7	-0.503	-1.187	-0.883
H8	-0.503	-1.187	0.883
C9	0.000	0.741	0.000
H10	0.540	1.122	0.883
H11	0.540	1.122	-0.883
C12	-1.434	1.315	0.000
H13	-1.975	0.936	0.881
H14	-1.975	0.936	-0.881
C15	-1.465	2.858	0.000
H16	-0.957	3.262	0.887
H17	-0.957	3.262	-0.887
H18	-2.495	3.238	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		0.9802	1.4668	2.1209	2.1209	2.4122	2.6161	2.6161	3.8127	4.1272	4.1272	4.9840	5.0891	5.0891	6.3389	6.5687	6.5687	7.1745
H2	0.9802		2.0332	2.4080	2.4080	3.2853	3.5261	3.5261	4.5666	4.7659	4.7659	5.8463	5.9898	5.9898	7.1324	7.2990	7.2990	8.0191
C3	1.4668	2.0332		1.1032	1.1032	1.5291	2.1478	2.1478	2.5589	2.7942	2.7942	3.9378	4.2188	4.2188	5.1327	5.2926	5.2926	6.0633
H4	2.1209	2.4080	1.1032		1.7886	2.1728	3.0690	2.5022	2.8110	2.5943	3.1445	4.2470	4.4277	4.7704	5.2774	5.2056	5.5020	6.2559
H5	2.1209	2.4080	1.1032	1.7886		2.1728	2.5022	3.0690	2.8110	3.1445	2.5943	4.2470	4.7704	4.4277	5.2774	5.5020	5.2056	6.2559
C6	2.4122	3.2853	1.5291	2.1728	2.1728		1.0991	1.0991	1.5439	2.1782	2.1782	2.5724	2.7936	2.7936	3.9521	4.2742	4.2742	4.7625
H7	2.6161	3.5261	2.1478	3.0690	2.5022	1.0991		1.7655	2.1801	3.0882	2.5338	2.8124	3.1285	2.5839	4.2506	4.8096	4.4721	4.9327
H8	2.6161	3.5261	2.1478	2.5022	3.0690	1.0991	1.7655		2.1801	2.5338	3.0882	2.8124	2.5839	3.1285	4.2506	4.4721	4.8096	4.9327
C9	3.8127	4.5666	2.5589	2.8110	2.8110	1.5439	2.1801	2.1801		1.1023	1.1023	1.5448	2.1713	2.1713	2.5738	2.8380	2.8380	3.5295
H10	4.1272	4.7659	2.7942	2.5943	3.1445	2.1782	3.0882	2.5338	1.1023		1.7654	2.1710	2.5215	3.0771	2.7948	2.6115	3.1547	3.8035
H11	4.1272	4.7659	2.7942	3.1445	2.5943	2.1782	2.5338	3.0882	1.1023	1.7654		2.1710	3.0771	2.5215	2.7948	3.1547	2.6115	3.8035
C12	4.9840	5.8463	3.9378	4.2470	4.2470	2.5724	2.8124	2.8124	1.5448	2.1710	2.1710		1.1009	1.1009	1.5428	2.1914	2.1914	2.1959
H13	5.0891	5.9898	4.2188	4.4277	4.7704	2.7936	3.1285	2.5839	2.1713	2.5215	3.0771	1.1009		1.7620	2.1744	2.5380	3.0932	2.5188
H14	5.0891	5.9898	4.2188	4.7704	4.4277	2.7936	2.5839	3.1285	2.1713	3.0771	2.5215	1.1009	1.7620		2.1744	3.0932	2.5380	2.5188
C15	6.3389	7.1324	5.1327	5.2774	5.2774	3.9521	4.2506	4.2506	2.5738	2.7948	2.7948	1.5428	2.1744	2.1744		1.0989	1.0989	1.0981
H16	6.5687	7.2990	5.2926	5.2056	5.5020	4.2742	4.8096	4.4721	2.8380	2.6115	3.1547	2.1914	2.5380	3.0932	1.0989		1.7743	1.7752
H17	6.5687	7.2990	5.2926	5.5020	5.2056	4.2742	4.4721	4.8096	2.8380	3.1547	2.6115	2.1914	3.0932	2.5380	1.0989	1.7743		1.7752
H18	7.1745	8.0191	6.0633	6.2559	6.2559	4.7625	4.9327	4.9327	3.5295	3.8035	3.8035	2.1959	2.5188	2.5188	1.0981	1.7752	1.7752

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	110.430	O1	C3	H5	110.430
O1	C3	C6	107.234	H2	O1	C3	110.810
C3	C6	H7	108.504	C3	C6	H8	108.504
C3	C6	C9	112.754	H4	C3	H5	108.321
H4	C3	C6	110.217	H5	C3	C6	110.217
C6	C9	H10	109.672	C6	C9	H11	109.672
C6	C9	C12	112.785	H7	C6	H8	106.869
H7	C6	C9	110.009	H8	C6	C9	110.009
C9	C12	H13	109.153	C9	C12	H14	109.153
C9	C12	C15	112.939	H10	C9	H11	106.401
H10	C9	C12	109.053	H11	C9	C12	109.053
C12	C15	H16	110.990	C12	C15	H17	110.990
C12	C15	H18	111.399	H13	C12	H14	106.307
H13	C12	C15	109.536	H14	C12	C15	109.536
H16	C15	H17	107.673	H16	C15	H18	107.813
H17	C15	H18	107.813

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	O	-0.487
2	H	0.342
3	C	-0.280
4	H	0.171
5	H	0.171
6	C	-0.311
7	H	0.191
8	H	0.191
9	C	-0.308
10	H	0.164
11	H	0.164
12	C	-0.301
13	H	0.176
14	H	0.176
15	C	-0.646
16	H	0.192
17	H	0.192
18	H	0.200

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

	x	y	z	Total
	1.537	1.114	0.000	1.898
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.348	-4.352	0.000
y	-4.352	-44.180	0.000
z	0.000	0.000	-39.027

Traceless
	x	y	z
x	8.255	-4.352	0.000
y	-4.352	-7.993	0.000
z	0.000	0.000	-0.263

Polar
3z²-r²	-0.526
x²-y²	10.832
xy	-4.352
xz	0.000
yz	0.000

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

	x	y	z
x	8.508	-1.254	0.000
y	-1.254	9.622	0.000
z	0.000	0.000	7.120

<r²> (average value of r²) Å²

<r²>	307.318
(<r²>)^1/2	17.530

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

using model chemistry: B3LYP/SDD

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/SDD

States and conformations

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