CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

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

	hartrees
Energy at 0K	-271.213376
Energy at 298.15K	-271.227119
Nuclear repulsion energy	259.191482

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 HF/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4205	3802	49.57
2	A	3272	2958	41.68
3	A	3244	2933	59.85
4	A	3238	2928	125.65
5	A	3233	2923	49.03
6	A	3217	2909	12.31
7	A	3207	2899	5.18
8	A	3184	2879	41.97
9	A	3176	2872	29.33
10	A	3172	2868	33.24
11	A	3169	2866	43.28
12	A	3130	2830	43.35
13	A	1632	1476	6.44
14	A	1630	1474	6.03
15	A	1621	1466	6.42
16	A	1618	1463	5.74
17	A	1609	1455	1.08
18	A	1600	1447	0.26
19	A	1569	1418	3.92
20	A	1548	1400	1.48
21	A	1537	1390	4.32
22	A	1530	1384	15.27
23	A	1496	1352	0.23
24	A	1438	1300	15.98
25	A	1425	1289	2.91
26	A	1389	1256	6.35
27	A	1352	1223	53.19
28	A	1275	1153	31.53
29	A	1250	1130	5.11
30	A	1173	1061	16.76
31	A	1143	1033	33.56
32	A	1124	1017	7.61
33	A	1096	991	0.00
34	A	1060	958	35.47
35	A	988	893	7.46
36	A	925	837	3.30
37	A	840	759	1.64
38	A	830	751	0.12
39	A	534	483	4.24
40	A	511	462	9.32
41	A	421	381	2.61
42	A	329	298	3.88
43	A	301	272	102.04
44	A	252	228	42.27
45	A	232	210	3.89
46	A	203	183	0.50
47	A	113	103	1.69
48	A	101	91	0.09

Unscaled Zero Point Vibrational Energy (zpe) 38570.4 cm^-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 34875.4 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 HF/6-31+G**

A	B	C
0.24972	0.06301	0.05487

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	0.035	0.209
C2	-1.275	-0.677	-0.250
C3	1.257	-0.707	-0.222
C4	-2.561	-0.029	0.259
C5	2.556	-0.046	0.239
O6	-0.048	1.340	-0.329
H7	-0.021	0.101	1.299
H8	-1.229	-1.710	0.087
H9	-1.279	-0.698	-1.337
H10	1.256	-0.794	-1.306
H11	1.212	-1.718	0.179
H12	-3.430	-0.577	-0.091
H13	-2.592	-0.020	1.346
H14	-2.643	0.994	-0.088
H15	3.415	-0.650	-0.037
H16	2.695	0.931	-0.215
H17	2.577	0.076	1.320
H18	0.606	1.889	0.069

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5240	1.5288	2.5539	2.5656	1.4122	1.0920	2.1336	2.1314	2.1398	2.1359	3.4897	2.8234	2.8194	3.4992	2.8787	2.8136	1.9577
C2	1.5240		2.5319	1.5274	3.9132	2.3621	2.1394	1.0878	1.0875	2.7443	2.7295	2.1640	2.1709	2.1659	4.6943	4.2830	4.2267	3.1971
C3	1.5288	2.5319		3.9071	1.5291	2.4308	2.1446	2.6982	2.7700	1.0873	1.0879	4.6910	4.2122	4.2568	2.1664	2.1797	2.1756	2.6926
C4	2.5539	1.5274	3.9071		5.1169	2.9207	2.7476	2.1519	2.1537	4.1949	4.1342	1.0861	1.0874	1.0832	6.0148	5.3633	5.2468	3.7065
C5	2.5656	3.9132	1.5291	5.1169		3.0050	2.7903	4.1376	4.1971	2.1534	2.1459	6.0192	5.2656	5.3119	1.0854	1.0862	1.0878	2.7530
O6	1.4122	2.3621	2.4308	2.9207	3.0050		2.0462	3.2974	2.5851	2.6849	3.3464	3.8949	3.3353	2.6282	4.0049	2.7762	3.3481	0.9420
H7	1.0920	2.1394	2.1446	2.7476	2.7903	2.0462		2.4919	3.0282	3.0357	2.4663	3.7440	2.5742	3.0974	3.7620	3.2180	2.5978	2.2587
H8	2.1336	1.0878	2.6982	2.1519	4.1376	3.2974	2.4919		1.7483	2.9922	2.4426	2.4826	2.5098	3.0568	4.7648	4.7394	4.3811	4.0399
H9	2.1314	1.0875	2.7700	2.1537	4.1971	2.5851	3.0282	1.7483		2.5364	3.0891	2.4896	3.0630	2.5070	4.8702	4.4385	4.7459	3.4955
H10	2.1398	2.7443	1.0873	4.1949	2.1534	2.6849	3.0357	2.9922	2.5364		1.7493	4.8460	4.7363	4.4585	2.5081	2.4970	3.0653	3.0838
H11	2.1359	2.7295	1.0879	4.1342	2.1459	3.3464	2.4663	2.4426	3.0891	1.7493		4.7882	4.3258	4.7206	2.4575	3.0608	2.5263	3.6590
H12	3.4897	2.1640	4.6910	1.0861	6.0192	3.8949	3.7440	2.4826	2.4896	4.8460	4.7882		1.7543	1.7577	6.8458	6.3094	6.2051	4.7324
H13	2.8234	2.1709	4.2122	1.0874	5.2656	3.3353	2.5742	2.5098	3.0630	4.7363	4.3258	1.7543		1.7566	6.1958	5.5936	5.1695	3.9367
H14	2.8194	2.1659	4.2568	1.0832	5.3119	2.6282	3.0974	3.0568	2.5070	4.4585	4.7206	1.7577	1.7566		6.2767	5.3394	5.4832	3.3727
H15	3.4992	4.6943	2.1664	6.0148	1.0854	4.0049	3.7620	4.7648	4.8702	2.5081	2.4575	6.8458	6.1958	6.2767		1.7458	1.7526	3.7880
H16	2.8787	4.2830	2.1797	5.3633	1.0862	2.7762	3.2180	4.7394	4.4385	2.4970	3.0608	6.3094	5.5936	5.3394	1.7458		1.7607	2.3161
H17	2.8136	4.2267	2.1756	5.2468	1.0878	3.3481	2.5978	4.3811	4.7459	3.0653	2.5263	6.2051	5.1695	5.4832	1.7526	1.7607		2.9559
H18	1.9577	3.1971	2.6926	3.7065	2.7530	0.9420	2.2587	4.0399	3.4955	3.0838	3.6590	4.7324	3.9367	3.3727	3.7880	2.3161	2.9559

picture of 3-Pentanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.643	C1	C2	H8	108.400
C1	C2	H9	108.242	C1	C3	C5	114.077
C1	C3	H10	108.581	C1	C3	H11	108.249
C1	O6	H18	110.935	C2	C1	C3	112.070
C2	C1	O6	107.053	C2	C1	H7	108.606
C2	C4	H12	110.656	C2	C4	H13	111.131
C2	C4	H14	110.986	C3	C1	O6	111.422
C3	C1	H7	108.688	C3	C5	H15	110.775
C3	C5	H16	111.800	C3	C5	H17	111.361
C4	C2	H8	109.600	C4	C2	H9	109.758
C5	C3	H10	109.626	C5	C3	H11	109.003
O6	C1	H7	108.920	H8	C2	H9	106.972
H10	C3	H11	107.067	H12	C4	H13	107.636
H12	C4	H14	108.250	H13	C4	H14	108.052
H15	C5	H16	107.016	H15	C5	H17	107.509
H16	C5	H17	108.174

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.107
2	C	-0.133
3	C	-0.124
4	C	-0.497
5	C	-0.512
6	O	-0.603
7	H	0.096
8	H	0.119
9	H	0.140
10	H	0.141
11	H	0.123
12	H	0.126
13	H	0.117
14	H	0.153
15	H	0.139
16	H	0.123
17	H	0.126
18	H	0.359

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

	x	y	z	Total
	1.191	-0.637	1.110	1.748
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.146	2.264	0.228
y	2.264	-39.783	1.769
z	0.228	1.769	-40.797

Traceless
	x	y	z
x	0.144	2.264	0.228
y	2.264	0.689	1.769
z	0.228	1.769	-0.833

Polar
3z²-r²	-1.666
x²-y²	-0.363
xy	2.264
xz	0.228
yz	1.769

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

	x	y	z
x	10.025	0.088	0.029
y	0.088	8.460	0.091
z	0.029	0.091	8.081

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₅H₁₂O (3-Pentanol)

using model chemistry: HF/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 (3-Pentanol)

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

States and conformations

All results from a given calculation for C₅H₁₂O (3-Pentanol)