CCCBDB calculation results Page

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

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-271.235325
Energy at 298.15K	-271.249074
Nuclear repulsion energy	245.450650

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4175	3776	29.60
2	A'	3231	2922	78.98
3	A'	3188	2883	64.05
4	A'	3173	2869	33.78
5	A'	3167	2864	70.76
6	A'	3157	2855	59.07
7	A'	3145	2844	24.23
8	A'	1670	1511	3.34
9	A'	1644	1487	6.90
10	A'	1634	1478	0.11
11	A'	1624	1469	2.58
12	A'	1621	1466	0.25
13	A'	1613	1459	5.42
14	A'	1555	1407	1.00
15	A'	1547	1399	2.69
16	A'	1489	1347	13.76
17	A'	1417	1281	42.18
18	A'	1344	1216	60.98
19	A'	1215	1098	1.23
20	A'	1185	1072	96.35
21	A'	1134	1026	0.34
22	A'	1101	996	0.56
23	A'	1076	973	11.16
24	A'	961	869	2.15
25	A'	534	483	13.72
26	A'	389	352	0.19
27	A'	338	306	5.41
28	A'	146	132	1.94
29	A"	3234	2925	242.49
30	A"	3225	2917	2.01
31	A"	3194	2888	7.39
32	A"	3171	2868	28.09
33	A"	3166	2863	32.64
34	A"	1632	1476	6.84
35	A"	1458	1318	0.50
36	A"	1445	1306	0.47
37	A"	1421	1285	0.39
38	A"	1352	1223	1.31
39	A"	1300	1176	2.97
40	A"	1069	967	1.35
41	A"	932	843	0.36
42	A"	829	750	0.61
43	A"	784	709	1.75
44	A"	319	288	155.42
45	A"	264	239	0.52
46	A"	167	151	1.67
47	A"	108	97	4.81
48	A"	84	76	2.18

Unscaled Zero Point Vibrational Energy (zpe) 38811.2 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 35100.9 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/6-311G*

A	B	C
0.53550	0.03821	0.03686

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

Geometric Data calculated at HF/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.310	-2.783	0.000
H2	2.166	-3.170	0.000
C3	1.413	-1.384	0.000
H4	1.960	-1.042	0.879
H5	1.960	-1.042	-0.879
C6	0.013	-0.804	0.000
H7	-0.514	-1.185	-0.871
H8	-0.514	-1.185	0.871
C9	0.000	0.723	0.000
H10	0.541	1.093	0.870
H11	0.541	1.093	-0.870
C12	-1.411	1.312	0.000
H13	-1.953	0.946	0.869
H14	-1.953	0.946	-0.869
C15	-1.422	2.838	0.000
H16	-0.919	3.237	0.876
H17	-0.919	3.237	-0.876
H18	-2.436	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		0.9391	1.4031	2.0550	2.0550	2.3664	2.5772	2.5772	3.7433	4.0463	4.0463	4.9164	5.0311	5.0311	6.2506	6.4792	6.4792	7.0815
H2	0.9391		1.9387	2.3115	2.3115	3.1992	3.4473	3.4473	4.4556	4.6448	4.6448	5.7342	5.8878	5.8878	6.9987	7.1653	7.1653	7.8800
C3	1.4031	1.9387		1.0894	1.0894	1.5156	2.1242	2.1242	2.5372	2.7663	2.7663	3.9038	4.1851	4.1851	5.0861	5.2497	5.2497	6.0058
H4	2.0550	2.3115	1.0894		1.7571	2.1490	3.0329	2.4776	2.7802	2.5637	3.1033	4.2037	4.3887	4.7239	5.2221	5.1576	5.4479	6.1898
H5	2.0550	2.3115	1.0894	1.7571		2.1490	2.4776	3.0329	2.7802	3.1033	2.5637	4.2037	4.7239	4.3887	5.2221	5.4479	5.1576	6.1898
C6	2.3664	3.1992	1.5156	2.1490	2.1490		1.0865	1.0865	1.5276	2.1527	2.1527	2.5501	2.7719	2.7719	3.9152	4.2388	4.2388	4.7161
H7	2.5772	3.4473	2.1242	3.0329	2.4776	1.0865		1.7415	2.1593	3.0544	2.5097	2.7916	3.1045	2.5710	4.2152	4.7714	4.4401	4.8895
H8	2.5772	3.4473	2.1242	2.4776	3.0329	1.0865	1.7415		2.1593	2.5097	3.0544	2.7916	2.5710	3.1045	4.2152	4.4401	4.7714	4.8895
C9	3.7433	4.4556	2.5372	2.7802	2.7802	1.5276	2.1593	2.1593		1.0890	1.0890	1.5284	2.1491	2.1491	2.5489	2.8162	2.8162	3.4927
H10	4.0463	4.6448	2.7663	2.5637	3.1033	2.1527	3.0544	2.5097	1.0890		1.7404	2.1477	2.4978	3.0437	2.7673	2.5940	3.1270	3.7642
H11	4.0463	4.6448	2.7663	3.1033	2.5637	2.1527	2.5097	3.0544	1.0890	1.7404		2.1477	3.0437	2.4978	2.7673	3.1270	2.5940	3.7642
C12	4.9164	5.7342	3.9038	4.2037	4.2037	2.5501	2.7916	2.7916	1.5284	2.1477	2.1477		1.0877	1.0877	1.5268	2.1717	2.1717	2.1718
H13	5.0311	5.8878	4.1851	4.3887	4.7239	2.7719	3.1045	2.5710	2.1491	2.4978	3.0437	1.0877		1.7385	2.1488	2.5133	3.0599	2.4875
H14	5.0311	5.8878	4.1851	4.7239	4.3887	2.7719	2.5710	3.1045	2.1491	3.0437	2.4978	1.0877	1.7385		2.1488	3.0599	2.5133	2.4875
C15	6.2506	6.9987	5.0861	5.2221	5.2221	3.9152	4.2152	4.2152	2.5489	2.7673	2.7673	1.5268	2.1488	2.1488		1.0862	1.0862	1.0853
H16	6.4792	7.1653	5.2497	5.1576	5.4479	4.2388	4.7714	4.4401	2.8162	2.5940	3.1270	2.1717	2.5133	3.0599	1.0862		1.7523	1.7518
H17	6.4792	7.1653	5.2497	5.4479	5.1576	4.2388	4.4401	4.7714	2.8162	3.1270	2.5940	2.1717	3.0599	2.5133	1.0862	1.7523		1.7518
H18	7.0815	7.8800	6.0058	6.1898	6.1898	4.7161	4.8895	4.8895	3.4927	3.7642	3.7642	2.1718	2.4875	2.4875	1.0853	1.7518	1.7518

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	110.443	O1	C3	H5	110.443
O1	C3	C6	108.282	H2	O1	C3	110.156
C3	C6	H7	108.312	C3	C6	H8	108.312
C3	C6	C9	112.967	H4	C3	H5	107.502
H4	C3	C6	110.088	H5	C3	C6	110.088
C6	C9	H10	109.577	C6	C9	H11	109.577
C6	C9	C12	113.123	H7	C6	H8	106.531
H7	C6	C9	110.242	H8	C6	C9	110.242
C9	C12	H13	109.311	C9	C12	H14	109.311
C9	C12	C15	113.083	H10	C9	H11	106.075
H10	C9	C12	109.123	H11	C9	C12	109.123
C12	C15	H16	111.311	C12	C15	H17	111.311
C12	C15	H18	111.377	H13	C12	H14	106.097
H13	C12	C15	109.400	H14	C12	C15	109.400
H16	C15	H17	107.531	H16	C15	H18	107.555
H17	C15	H18	107.555

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	ESP
1	O	-0.675	-0.768	-0.759
2	H	0.415	0.451	0.455
3	C	-0.069	0.422	0.355
4	H	0.174	-0.058	-0.040
5	H	0.174	-0.058	-0.040
6	C	-0.436	-0.007	0.043
7	H	0.213	0.020	0.017
8	H	0.213	0.020	0.017
9	C	-0.414	-0.083	-0.190
10	H	0.198	0.000	0.029
11	H	0.198	0.000	0.029
12	C	-0.399	0.282	0.323
13	H	0.202	-0.066	-0.066
14	H	0.202	-0.066	-0.066
15	C	-0.612	-0.191	-0.279
16	H	0.203	0.033	0.057
17	H	0.203	0.033	0.057
18	H	0.210	0.035	0.057

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

	x	y	z	Total
	1.464	0.803	0.000	1.670
CHELPG
AIM
ESP	1.468	0.822	0.000	1.682

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.768	-4.352	0.000
y	-4.352	-44.348	0.000
z	0.000	0.000	-39.872

Traceless
	x	y	z
x	7.342	-4.352	0.000
y	-4.352	-7.028	0.000
z	0.000	0.000	-0.314

Polar
3z²-r²	-0.628
x²-y²	9.580
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	8.639	-0.920	0.000
y	-0.920	9.460	0.000
z	0.000	0.000	7.572

<r²> (average value of r²) Å²

<r²>	300.640
(<r²>)^1/2	17.339

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

using model chemistry: HF/6-311G*

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/6-311G*

States and conformations

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