CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-50.130752
Energy at 298.15K	-50.144390
Nuclear repulsion energy	141.561801

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4142	3741	35.08
2	A'	3240	2927	85.15
3	A'	3194	2886	61.83
4	A'	3176	2870	13.87
5	A'	3171	2864	138.00
6	A'	3164	2859	49.88
7	A'	3155	2850	10.29
8	A'	1666	1505	3.94
9	A'	1643	1484	4.89
10	A'	1633	1475	0.18
11	A'	1624	1467	1.45
12	A'	1620	1463	0.59
13	A'	1600	1446	9.75
14	A'	1553	1403	1.21
15	A'	1540	1392	1.88
16	A'	1479	1336	12.99
17	A'	1403	1267	34.43
18	A'	1330	1202	67.15
19	A'	1204	1088	1.70
20	A'	1175	1062	106.44
21	A'	1129	1020	0.40
22	A'	1093	987	1.19
23	A'	1068	965	7.83
24	A'	954	862	2.13
25	A'	524	473	13.25
26	A'	383	346	0.14
27	A'	333	301	5.28
28	A'	144	130	1.93
29	A"	3246	2932	262.54
30	A"	3237	2924	1.00
31	A"	3206	2896	8.36
32	A"	3188	2880	55.95
33	A"	3182	2875	1.93
34	A"	1628	1471	5.58
35	A"	1443	1304	0.62
36	A"	1432	1293	0.73
37	A"	1407	1271	0.31
38	A"	1341	1211	0.80
39	A"	1291	1166	3.14
40	A"	1056	954	0.97
41	A"	922	833	0.48
42	A"	821	742	0.59
43	A"	777	702	1.00
44	A"	300	271	147.73
45	A"	256	232	0.80
46	A"	159	143	1.70
47	A"	102	93	4.52
48	A"	80	73	2.93

Unscaled Zero Point Vibrational Energy (zpe) 38706.0 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 34967.0 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/CEP-121G*

A	B	C
0.53016	0.03778	0.03645

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.293	-2.818	0.000
H2	2.160	-3.200	0.000
C3	1.402	-1.406	0.000
H4	1.950	-1.069	0.881
H5	1.950	-1.069	-0.881
C6	-0.005	-0.815	0.000
H7	-0.535	-1.188	-0.874
H8	-0.535	-1.188	0.874
C9	0.000	0.722	0.000
H10	0.543	1.086	0.873
H11	0.543	1.086	-0.873
C12	-1.414	1.325	0.000
H13	-1.959	0.966	0.872
H14	-1.959	0.966	-0.872
C15	-1.409	2.862	0.000
H16	-0.900	3.253	0.879
H17	-0.900	3.253	-0.879
H18	-2.421	3.258	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		0.9466	1.4164	2.0659	2.0659	2.3869	2.6006	2.6006	3.7687	4.0697	4.0697	4.9494	5.0652	5.0652	6.2895	6.5146	6.5146	7.1219
H2	0.9466		1.9471	2.3154	2.3154	3.2204	3.4743	3.4743	4.4768	4.6623	4.6623	5.7659	5.9224	5.9224	7.0335	7.1951	7.1951	7.9178
C3	1.4164	1.9471		1.0911	1.0911	1.5261	2.1365	2.1365	2.5482	2.7762	2.7762	3.9231	4.2053	4.2053	5.1101	5.2705	5.2705	6.0313
H4	2.0659	2.3154	1.0911		1.7629	2.1594	3.0450	2.4882	2.7905	2.5731	3.1144	4.2221	4.4071	4.7432	5.2448	5.1771	5.4681	6.2140
H5	2.0659	2.3154	1.0911	1.7629		2.1594	2.4882	3.0450	2.7905	3.1144	2.5731	4.2221	4.7432	4.4071	5.2448	5.4681	5.1771	6.2140
C6	2.3869	3.2204	1.5261	2.1594	2.1594		1.0882	1.0882	1.5367	2.1620	2.1620	2.5625	2.7841	2.7841	3.9354	4.2570	4.2570	4.7363
H7	2.6006	3.4743	2.1365	3.0450	2.4882	1.0882		1.7478	2.1674	3.0634	2.5164	2.8025	3.1172	2.5822	4.2341	4.7885	4.4562	4.9085
H8	2.6006	3.4743	2.1365	2.4882	3.0450	1.0882	1.7478		2.1674	2.5164	3.0634	2.8025	2.5822	3.1172	4.2341	4.4562	4.7885	4.9085
C9	3.7687	4.4768	2.5482	2.7905	2.7905	1.5367	2.1674	2.1674		1.0908	1.0908	1.5373	2.1582	2.1582	2.5618	2.8266	2.8266	3.5068
H10	4.0697	4.6623	2.7762	2.5731	3.1144	2.1620	3.0634	2.5164	1.0908		1.7463	2.1565	2.5051	3.0532	2.7797	2.6040	3.1385	3.7780
H11	4.0697	4.6623	2.7762	3.1144	2.5731	2.1620	2.5164	3.0634	1.0908	1.7463		2.1565	3.0532	2.5051	2.7797	3.1385	2.6040	3.7780
C12	4.9494	5.7659	3.9231	4.2221	4.2221	2.5625	2.8025	2.8025	1.5373	2.1565	2.1565		1.0896	1.0896	1.5362	2.1801	2.1801	2.1799
H13	5.0652	5.9224	4.2053	4.4071	4.7432	2.7841	3.1172	2.5822	2.1582	2.5051	3.0532	1.0896		1.7446	2.1581	2.5206	3.0691	2.4960
H14	5.0652	5.9224	4.2053	4.7432	4.4071	2.7841	2.5822	3.1172	2.1582	3.0532	2.5051	1.0896	1.7446		2.1581	3.0691	2.5206	2.4960
C15	6.2895	7.0335	5.1101	5.2448	5.2448	3.9354	4.2341	4.2341	2.5618	2.7797	2.7797	1.5362	2.1581	2.1581		1.0884	1.0884	1.0878
H16	6.5146	7.1951	5.2705	5.1771	5.4681	4.2570	4.7885	4.4562	2.8266	2.6040	3.1385	2.1801	2.5206	3.0691	1.0884		1.7576	1.7573
H17	6.5146	7.1951	5.2705	5.4681	5.1771	4.2570	4.4562	4.7885	2.8266	3.1385	2.6040	2.1801	3.0691	2.5206	1.0884	1.7576		1.7573
H18	7.1219	7.9178	6.0313	6.2140	6.2140	4.7363	4.9085	4.9085	3.5068	3.7780	3.7780	2.1799	2.4960	2.4960	1.0878	1.7573	1.7573

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	110.276	O1	C3	H5	110.276
O1	C3	C6	108.363	H2	O1	C3	109.361
C3	C6	H7	108.453	C3	C6	H8	108.453
C3	C6	C9	112.606	H4	C3	H5	107.765
H4	C3	C6	110.082	H5	C3	C6	110.082
C6	C9	H10	109.569	C6	C9	H11	109.569
C6	C9	C12	112.944	H7	C6	H8	106.843
H7	C6	C9	110.148	H8	C6	C9	110.148
C9	C12	H13	109.304	C9	C12	H14	109.304
C9	C12	C15	112.923	H10	C9	H11	106.343
H10	C9	C12	109.100	H11	C9	C12	109.100
C12	C15	H16	111.182	C12	C15	H17	111.182
C12	C15	H18	111.198	H13	C12	H14	106.369
H13	C12	C15	109.365	H14	C12	C15	109.365
H16	C15	H17	107.692	H16	C15	H18	107.706
H17	C15	H18	107.706

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	O	-0.667
2	H	0.440
3	C	-0.042
4	H	0.122
5	H	0.122
6	C	-0.263
7	H	0.155
8	H	0.155
9	C	-0.320
10	H	0.137
11	H	0.137
12	C	-0.231
13	H	0.143
14	H	0.143
15	C	-0.503
16	H	0.150
17	H	0.150
18	H	0.171

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

	x	y	z	Total
	1.437	0.912	0.000	1.702
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.601	-4.320	0.000
y	-4.320	-44.678	0.000
z	0.000	0.000	-39.742

Traceless
	x	y	z
x	7.609	-4.320	0.000
y	-4.320	-7.507	0.000
z	0.000	0.000	-0.102

Polar
3z²-r²	-0.204
x²-y²	10.077
xy	-4.320
xz	0.000
yz	0.000

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

	x	y	z
x	8.846	-0.893	0.000
y	-0.893	9.716	0.000
z	0.000	0.000	7.887

<r²> (average value of r²) Å²

<r²>	246.303
(<r²>)^1/2	15.694

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

using model chemistry: HF/CEP-121G*

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/CEP-121G*

States and conformations

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