CCCBDB calculation results Page

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

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-271.261091
Energy at 298.15K	-271.274924
Nuclear repulsion energy	255.463880

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	4180	3797	41.51
2	A	3241	2944	48.87
3	A	3223	2928	150.78
4	A	3218	2924	66.98
5	A	3213	2919	33.94
6	A	3203	2910	11.48
7	A	3178	2887	3.65
8	A	3164	2874	46.24
9	A	3157	2868	26.51
10	A	3156	2867	44.73
11	A	3148	2860	28.17
12	A	3120	2835	45.83
13	A	1630	1481	5.28
14	A	1620	1472	0.57
15	A	1616	1468	1.41
16	A	1615	1467	9.67
17	A	1612	1465	2.19
18	A	1605	1458	0.27
19	A	1561	1419	14.42
20	A	1546	1405	30.01
21	A	1538	1397	0.54
22	A	1515	1376	5.60
23	A	1502	1364	5.61
24	A	1435	1304	4.44
25	A	1427	1296	19.04
26	A	1391	1264	13.69
27	A	1348	1224	27.74
28	A	1284	1166	28.45
29	A	1249	1135	42.89
30	A	1193	1084	39.27
31	A	1156	1051	1.57
32	A	1107	1006	3.73
33	A	1082	983	2.92
34	A	1045	949	16.90
35	A	976	887	14.88
36	A	942	855	0.50
37	A	892	810	0.26
38	A	799	726	1.65
39	A	528	480	10.38
40	A	483	438	2.93
41	A	442	402	8.41
42	A	341	310	0.65
43	A	318	289	127.59
44	A	277	252	2.23
45	A	259	235	1.02
46	A	198	180	1.98
47	A	118	107	0.01
48	A	81	74	0.57

Unscaled Zero Point Vibrational Energy (zpe) 38463.0 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 34943.7 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
0.23592	0.05768	0.04977

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

Geometric Data calculated at HF/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.547	1.282	0.202
H2	-0.908	2.089	-0.139
H3	-2.555	1.496	-0.147
H4	-1.561	1.281	1.288
O5	-1.966	-1.089	0.082
H6	-2.832	-0.895	-0.228
C7	-1.079	-0.070	-0.323
H8	-1.050	-0.033	-1.413
C9	0.297	-0.488	0.181
H10	0.272	-0.514	1.269
C11	2.815	-0.149	0.138
H12	3.620	0.493	-0.208
H13	2.883	-0.212	1.221
H14	2.988	-1.145	-0.263
C15	1.454	0.391	-0.297
H16	1.428	0.465	-1.383
H17	1.338	1.403	0.083
H18	0.461	-1.511	-0.148

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0849	1.0879	1.0861	2.4102	2.5635	1.5245	2.1410	2.5565	2.7700	4.5919	5.2439	4.7854	5.1646	3.1699	3.4691	2.8908	3.4576
H2	1.0849		1.7513	1.7653	3.3564	3.5513	2.1740	2.4789	2.8626	3.1855	4.3527	4.8017	4.6384	5.0642	2.9126	3.1051	2.3589	3.8511
H3	1.0879	1.7513		1.7590	2.6608	2.4077	2.1597	2.4908	3.4901	3.7467	5.6242	6.2571	5.8622	6.1411	4.1611	4.2964	3.9017	4.2590
H4	1.0861	1.7653	1.7590		2.6896	2.9403	2.1574	3.0468	2.7942	2.5654	4.7457	5.4505	4.6889	5.3835	3.5203	4.0911	3.1424	3.7342
O5	2.4102	3.3564	2.6608	2.6896		0.9402	1.4096	2.0465	2.3433	2.5976	4.8727	5.8127	5.0571	4.9658	3.7447	4.0096	4.1382	2.4739
H6	2.5635	3.5513	2.4077	2.9403	0.9402		1.9393	2.3069	3.1818	3.4670	5.7078	6.5997	5.9349	5.8252	4.4745	4.6184	4.7714	3.3511
C7	1.5245	2.1740	2.1597	2.1574	1.4096	1.9393		1.0912	1.5239	2.1346	3.9222	4.7343	4.2545	4.2067	2.5742	2.7741	2.8599	2.1158
H8	2.1410	2.4789	2.4908	3.0468	2.0465	2.3069	1.0912		2.1368	3.0291	4.1669	4.8523	4.7373	4.3438	2.7740	2.5281	3.1632	2.4639
C9	2.5565	2.8626	3.4901	2.7942	2.3433	3.1818	1.5239	2.1368		1.0884	2.5411	3.4866	2.8005	2.8050	1.5291	2.1527	2.1608	1.0868
H10	2.7700	3.1855	3.7467	2.5654	2.5976	3.4670	2.1346	3.0291	1.0884		2.8072	3.7954	2.6287	3.1812	2.1602	3.0542	2.4933	1.7428
C11	4.5919	4.3527	5.6242	4.7457	4.8727	5.7078	3.9222	4.1669	2.5411	2.8072		1.0861	1.0869	1.0867	1.5281	2.1482	2.1431	2.7344
H12	5.2439	4.8017	6.2571	5.4505	5.8127	6.5997	4.7343	4.8523	3.4866	3.7954	1.0861		1.7555	1.7559	2.1711	2.4876	2.4740	3.7413
H13	4.7854	4.6384	5.8622	4.6889	5.0571	5.9349	4.2545	4.7373	2.8005	2.6287	1.0869	1.7555		1.7551	2.1705	3.0588	2.5079	3.0698
H14	5.1646	5.0642	6.1411	5.3835	4.9658	5.8252	4.2067	4.3438	2.8050	3.1812	1.0867	1.7559	1.7551		2.1710	2.5058	3.0545	2.5557
C15	3.1699	2.9126	4.1611	3.5203	3.7447	4.4745	2.5742	2.7740	1.5291	2.1602	1.5281	2.1711	2.1705	2.1710		1.0891	1.0870	2.1501
H16	3.4691	3.1051	4.2964	4.0911	4.0096	4.6184	2.7741	2.5281	2.1527	3.0542	2.1482	2.4876	3.0588	2.5058	1.0891		1.7429	2.5226
H17	2.8908	2.3589	3.9017	3.1424	4.1382	4.7714	2.8599	3.1632	2.1608	2.4933	2.1431	2.4740	2.5079	3.0545	1.0870	1.7429		3.0514
H18	3.4576	3.8511	4.2590	3.7342	2.4739	3.3511	2.1158	2.4639	1.0868	1.7428	2.7344	3.7413	3.0698	2.5557	2.1501	2.5226	3.0514

picture of 2-Pentanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	O5	110.396	C1	C7	H8	108.745
C1	C7	C9	113.989	H2	C1	H3	107.414
H2	C1	H4	108.806	H2	C1	C7	111.738
H3	C1	H4	108.018	H3	C1	C7	110.407
H4	C1	C7	110.336	O5	C7	H8	109.175
O5	C7	C9	105.967	H6	O5	C7	109.624
C7	C9	H10	108.442	C7	C9	C15	114.953
C7	C9	H18	107.087	H8	C7	C9	108.456
C9	C15	C11	112.443	C9	C15	H16	109.469
C9	C15	H17	110.225	H10	C9	C15	110.094
H10	C9	H18	106.497	C11	C15	H16	109.179
C11	C15	H17	108.901	H12	C11	H13	107.781
H12	C11	H14	107.830	H12	C11	C15	111.177
H13	C11	H14	107.689	H13	C11	C15	111.074
H14	C11	C15	111.127	C15	C9	H18	109.397
H16	C15	H17	106.438

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.225
2	H	0.091
3	H	0.076
4	H	0.097
5	O	-0.482
6	H	0.241
7	C	0.120
8	H	0.070
9	C	-0.189
10	H	0.095
11	C	-0.231
12	H	0.090
13	H	0.087
14	H	0.088
15	C	-0.209
16	H	0.085
17	H	0.091
18	H	0.105

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

	x	y	z	Total
	-0.376	1.363	-0.880	1.666
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.454	-1.673	2.080
y	-1.673	-42.819	0.948
z	2.080	0.948	-39.941

Traceless
	x	y	z
x	4.926	-1.673	2.080
y	-1.673	-4.622	0.948
z	2.080	0.948	-0.304

Polar
3z²-r²	-0.608
x²-y²	6.365
xy	-1.673
xz	2.080
yz	0.948

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

	x	y	z
x	10.008	-0.149	0.066
y	-0.149	8.273	-0.076
z	0.066	-0.076	7.854

<r²> (average value of r²) Å²

<r²>	239.110
(<r²>)^1/2	15.463

All results from a given calculation for C₅H₁₂O (2-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 (2-Pentanol)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for C₅H₁₂O (2-Pentanol)