CCCBDB calculation results Page

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

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-271.179848
Energy at 298.15K	-271.193551
HF Energy	-271.179848
Nuclear repulsion energy	245.250931

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4115	3698	43.45
2	A'	3261	2930	62.38
3	A'	3210	2884	54.78
4	A'	3198	2873	35.03
5	A'	3191	2867	47.30
6	A'	3179	2857	50.89
7	A'	3166	2845	29.25
8	A'	1683	1512	4.06
9	A'	1657	1489	3.91
10	A'	1648	1480	0.20
11	A'	1639	1472	1.31
12	A'	1635	1469	0.52
13	A'	1617	1453	10.63
14	A'	1568	1409	1.18
15	A'	1558	1400	1.55
16	A'	1497	1345	11.86
17	A'	1420	1276	31.98
18	A'	1345	1209	63.31
19	A'	1221	1097	1.75
20	A'	1190	1069	94.29
21	A'	1139	1024	0.27
22	A'	1105	993	0.35
23	A'	1079	969	12.64
24	A'	966	868	2.05
25	A'	533	479	12.98
26	A'	389	349	0.17
27	A'	338	304	4.97
28	A'	146	131	1.79
29	A"	3261	2930	175.55
30	A"	3252	2922	23.83
31	A"	3222	2895	8.91
32	A"	3198	2874	15.74
33	A"	3191	2867	47.67
34	A"	1644	1477	5.08
35	A"	1459	1311	0.60
36	A"	1446	1299	0.74
37	A"	1423	1278	0.17
38	A"	1356	1219	1.10
39	A"	1306	1173	2.95
40	A"	1073	964	1.25
41	A"	935	840	0.30
42	A"	833	748	0.73
43	A"	788	708	1.39
44	A"	304	273	143.71
45	A"	263	236	0.82
46	A"	166	149	1.85
47	A"	107	96	4.67
48	A"	84	76	2.14

Unscaled Zero Point Vibrational Energy (zpe) 39001.9 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 35043.2 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/6-31G*

A	B	C
0.53420	0.03816	0.03682

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

Geometric Data calculated at HF/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.311	-2.785	0.000
H2	2.176	-3.169	0.000
C3	1.415	-1.385	0.000
H4	1.961	-1.041	0.878
H5	1.961	-1.041	-0.878
C6	0.012	-0.805	0.000
H7	-0.515	-1.183	-0.872
H8	-0.515	-1.183	0.872
C9	0.000	0.724	0.000
H10	0.540	1.093	0.871
H11	0.540	1.093	-0.871
C12	-1.412	1.312	0.000
H13	-1.953	0.947	0.870
H14	-1.953	0.947	-0.870
C15	-1.423	2.840	0.000
H16	-0.919	3.236	0.877
H17	-0.919	3.236	-0.877
H18	-2.438	3.226	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		0.9465	1.4044	2.0579	2.0579	2.3687	2.5806	2.5806	3.7467	4.0495	4.0495	4.9200	5.0340	5.0340	6.2547	6.4807	6.4807	7.0847
H2	0.9465		1.9397	2.3119	2.3119	3.2054	3.4560	3.4560	4.4604	4.6482	4.6482	5.7410	5.8949	5.8949	7.0047	7.1675	7.1675	7.8860
C3	1.4044	1.9397		1.0892	1.0892	1.5185	2.1272	2.1272	2.5401	2.7689	2.7689	3.9075	4.1880	4.1880	5.0899	5.2507	5.2507	6.0089
H4	2.0579	2.3119	1.0892		1.7558	2.1504	3.0346	2.4794	2.7807	2.5643	3.1040	4.2055	4.3898	4.7250	5.2235	5.1562	5.4466	6.1909
H5	2.0579	2.3119	1.0892	1.7558		2.1504	2.4794	3.0346	2.7807	3.1040	2.5643	4.2055	4.7250	4.3898	5.2235	5.4466	5.1562	6.1909
C6	2.3687	3.2054	1.5185	2.1504	2.1504		1.0866	1.0866	1.5292	2.1540	2.1540	2.5513	2.7724	2.7724	3.9171	4.2383	4.2383	4.7169
H7	2.5806	3.4560	2.1272	3.0346	2.4794	1.0866		1.7435	2.1598	3.0549	2.5090	2.7916	3.1050	2.5704	4.2159	4.7700	4.4379	4.8890
H8	2.5806	3.4560	2.1272	2.4794	3.0346	1.0866	1.7435		2.1598	2.5090	3.0549	2.7916	2.5704	3.1050	4.2159	4.4379	4.7700	4.8890
C9	3.7467	4.4604	2.5401	2.7807	2.7807	1.5292	2.1598	2.1598		1.0890	1.0890	1.5298	2.1498	2.1498	2.5498	2.8145	2.8145	3.4931
H10	4.0495	4.6482	2.7689	2.5643	3.1040	2.1540	3.0549	2.5090	1.0890		1.7423	2.1487	2.4970	3.0442	2.7681	2.5919	3.1264	3.7646
H11	4.0495	4.6482	2.7689	3.1040	2.5643	2.1540	2.5090	3.0549	1.0890	1.7423		2.1487	3.0442	2.4970	2.7681	3.1264	2.5919	3.7646
C12	4.9200	5.7410	3.9075	4.2055	4.2055	2.5513	2.7916	2.7916	1.5298	2.1487	2.1487		1.0877	1.0877	1.5281	2.1713	2.1713	2.1715
H13	5.0340	5.8949	4.1880	4.3898	4.7250	2.7724	3.1050	2.5704	2.1498	2.4970	3.0442	1.0877		1.7405	2.1501	2.5121	3.0600	2.4875
H14	5.0340	5.8949	4.1880	4.7250	4.3898	2.7724	2.5704	3.1050	2.1498	3.0442	2.4970	1.0877	1.7405		2.1501	3.0600	2.5121	2.4875
C15	6.2547	7.0047	5.0899	5.2235	5.2235	3.9171	4.2159	4.2159	2.5498	2.7681	2.7681	1.5281	2.1501	2.1501		1.0864	1.0864	1.0856
H16	6.4807	7.1675	5.2507	5.1562	5.4466	4.2383	4.7700	4.4379	2.8145	2.5919	3.1264	2.1713	2.5121	3.0600	1.0864		1.7541	1.7540
H17	6.4807	7.1675	5.2507	5.4466	5.1562	4.2383	4.4379	4.7700	2.8145	3.1264	2.5919	2.1713	3.0600	2.5121	1.0864	1.7541		1.7540
H18	7.0847	7.8860	6.0089	6.1909	6.1909	4.7169	4.8890	4.8890	3.4931	3.7646	3.7646	2.1715	2.4875	2.4875	1.0856	1.7540	1.7540

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	110.598	O1	C3	H5	110.598
O1	C3	C6	108.208	H2	O1	C3	109.652
C3	C6	H7	108.343	C3	C6	H8	108.343
C3	C6	C9	112.909	H4	C3	H5	107.414
H4	C3	C6	110.014	H5	C3	C6	110.014
C6	C9	H10	109.563	C6	C9	H11	109.563
C6	C9	C12	113.032	H7	C6	H8	106.694
H7	C6	C9	110.167	H8	C6	C9	110.167
C9	C12	H13	109.268	C9	C12	H14	109.268
C9	C12	C15	112.988	H10	C9	H11	106.243
H10	C9	C12	109.106	H11	C9	C12	109.106
C12	C15	H16	111.172	C12	C15	H17	111.172
C12	C15	H18	111.235	H13	C12	H14	106.277
H13	C12	C15	109.409	H14	C12	C15	109.409
H16	C15	H17	107.662	H16	C15	H18	107.713
H17	C15	H18	107.713

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	O	-0.744
2	H	0.438
3	C	0.021
4	H	0.134
5	H	0.134
6	C	-0.319
7	H	0.170
8	H	0.170
9	C	-0.318
10	H	0.152
11	H	0.152
12	C	-0.302
13	H	0.157
14	H	0.157
15	C	-0.479
16	H	0.156
17	H	0.156
18	H	0.162

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

	x	y	z	Total
	1.386	0.847	0.000	1.624
CHELPG	1.391	0.863	0.000	1.637
AIM
ESP	1.388	0.863	0.000	1.634

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.611	-4.070	0.001
y	-4.070	-43.980	-0.005
z	0.001	-0.005	-39.790

Traceless
	x	y	z
x	7.275	-4.070	0.001
y	-4.070	-6.780	-0.005
z	0.001	-0.005	-0.495

Polar
3z²-r²	-0.990
x²-y²	9.370
xy	-4.070
xz	0.001
yz	-0.005

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

	x	y	z
x	8.170	-0.914	0.000
y	-0.914	8.946	0.000
z	0.000	0.000	7.308

<r²> (average value of r²) Å²

<r²>	300.849
(<r²>)^1/2	17.345

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

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

States and conformations

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