CCCBDB calculation results Page

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

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-269.686110
Energy at 298.15K	-269.699879
Nuclear repulsion energy	254.181111

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3863	3486	5.12
2	A	3285	2965	28.97
3	A	3270	2952	94.28
4	A	3254	2937	40.91
5	A	3252	2936	20.94
6	A	3250	2933	9.90
7	A	3225	2911	2.52
8	A	3217	2904	27.07
9	A	3198	2887	19.69
10	A	3194	2883	31.85
11	A	3192	2881	19.71
12	A	3177	2868	37.45
13	A	1678	1515	12.24
14	A	1674	1511	4.61
15	A	1672	1509	6.18
16	A	1668	1505	3.94
17	A	1663	1501	0.66
18	A	1652	1491	1.01
19	A	1576	1422	6.73
20	A	1572	1419	6.79
21	A	1551	1400	20.16
22	A	1524	1376	12.42
23	A	1507	1360	3.21
24	A	1465	1322	0.64
25	A	1453	1312	10.33
26	A	1412	1275	6.26
27	A	1358	1226	31.24
28	A	1297	1171	30.29
29	A	1245	1124	32.16
30	A	1197	1081	36.28
31	A	1138	1028	2.70
32	A	1114	1006	3.02
33	A	1072	968	3.31
34	A	1029	929	23.14
35	A	980	884	5.65
36	A	959	866	19.48
37	A	886	800	1.24
38	A	815	736	3.43
39	A	511	461	11.87
40	A	476	430	0.45
41	A	428	386	10.67
42	A	343	310	1.22
43	A	314	283	163.16
44	A	272	245	1.68
45	A	253	228	0.72
46	A	198	179	3.21
47	A	119	107	0.02
48	A	83	75	0.77

Unscaled Zero Point Vibrational Energy (zpe) 38765.7 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 34989.9 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/3-21G*

A	B	C
0.23136	0.05741	0.04956

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

Geometric Data calculated at HF/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.538	1.295	0.216
H2	-0.867	2.095	-0.070
H3	-2.528	1.543	-0.154
H4	-1.582	1.235	1.296
O5	-1.977	-1.101	0.084
H6	-2.880	-0.911	-0.204
C7	-1.074	-0.053	-0.345
H8	-1.043	-0.007	-1.430
C9	0.294	-0.484	0.182
H10	0.262	-0.472	1.266
C11	2.818	-0.156	0.159
H12	3.633	0.461	-0.203
H13	2.857	-0.166	1.243
H14	2.976	-1.169	-0.194
C15	1.459	0.382	-0.328
H16	1.448	0.398	-1.414
H17	1.340	1.405	0.012
H18	0.445	-1.513	-0.125

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0820	1.0862	1.0833	2.4396	2.6163	1.5315	2.1558	2.5544	2.7320	4.5919	5.2547	4.7440	5.1590	3.1794	3.5181	2.8874	3.4543
H2	1.0820		1.7526	1.7655	3.3866	3.6201	2.1748	2.5095	2.8399	3.1060	4.3245	4.7898	4.5504	5.0437	2.9001	3.1696	2.3143	3.8394
H3	1.0862	1.7526		1.7592	2.7112	2.4795	2.1673	2.4972	3.4917	3.7232	5.6190	6.2563	5.8205	6.1365	4.1564	4.3256	3.8748	4.2638
H4	1.0833	1.7655	1.7592		2.6616	2.9227	2.1472	3.0440	2.7791	2.5134	4.7535	5.4820	4.6557	5.3650	3.5519	4.1512	3.1971	3.6992
O5	2.4396	3.3866	2.7112	2.6616		0.9665	1.4488	2.0885	2.3562	2.6087	4.8888	5.8313	5.0586	4.9619	3.7651	4.0283	4.1583	2.4659
H6	2.6163	3.6201	2.4795	2.9227	0.9665		2.0047	2.3866	3.2264	3.4963	5.7600	6.6566	5.9636	5.8621	4.5291	4.6811	4.8189	3.3799
C7	1.5315	2.1748	2.1673	2.1472	1.4488	2.0047		1.0863	1.5285	2.1339	3.9263	4.7375	4.2411	4.2039	2.5698	2.7764	2.8425	2.1184
H8	2.1558	2.5095	2.4972	3.0440	2.0885	2.3866	1.0863		2.1475	3.0302	4.1778	4.8568	4.7303	4.3619	2.7606	2.5235	3.1223	2.4862
C9	2.5544	2.8399	3.4917	2.7791	2.3562	3.2264	1.5285	2.1475		1.0847	2.5454	3.4915	2.7919	2.7930	1.5381	2.1580	2.1660	1.0839
H10	2.7320	3.1060	3.7232	2.5134	2.6087	3.4963	2.1339	3.0302	1.0847		2.8039	3.7944	2.6134	3.1600	2.1687	3.0574	2.5018	1.7469
C11	4.5919	4.3245	5.6190	4.7535	4.8888	5.7600	3.9263	4.1778	2.5454	2.8039		1.0843	1.0848	1.0846	1.5413	2.1589	2.1545	2.7492
H12	5.2547	4.7898	6.2563	5.4820	5.8313	6.6566	4.7375	4.8568	3.4915	3.7944	1.0843		1.7573	1.7576	2.1798	2.4994	2.4890	3.7512
H13	4.7440	4.5504	5.8205	4.6557	5.0586	5.9636	4.2411	4.7303	2.7919	2.6134	1.0848	1.7573		1.7567	2.1738	3.0604	2.5070	3.0831
H14	5.1590	5.0437	6.1365	5.3650	4.9619	5.8621	4.2039	4.3619	2.7930	3.1600	1.0846	1.7576	1.7567		2.1739	2.5059	3.0565	2.5557
C15	3.1794	2.9001	4.1564	3.5519	3.7651	4.5291	2.5698	2.7606	1.5381	2.1687	1.5413	2.1798	2.1738	2.1739		1.0862	1.0843	2.1588
H16	3.5181	3.1696	4.3256	4.1512	4.0283	4.6811	2.7764	2.5235	2.1580	3.0574	2.1589	2.4994	3.0604	2.5059	1.0862		1.7488	2.5143
H17	2.8874	2.3143	3.8748	3.1971	4.1583	4.8189	2.8425	3.1223	2.1660	2.5018	2.1545	2.4890	2.5070	3.0565	1.0843	1.7488		3.0552
H18	3.4543	3.8394	4.2638	3.6992	2.4659	3.3799	2.1184	2.4862	1.0839	1.7469	2.7492	3.7512	3.0831	2.5557	2.1588	2.5143	3.0552

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	109.854	C1	C7	H8	109.710
C1	C7	C9	113.188	H2	C1	H3	107.861
H2	C1	H4	109.241	H2	C1	C7	111.480
H3	C1	H4	108.360	H3	C1	C7	110.627
H4	C1	C7	109.206	O5	C7	H8	110.117
O5	C7	C9	104.598	H6	O5	C7	110.613
C7	C9	H10	108.291	C7	C9	C15	113.855
C7	C9	H18	107.138	H8	C7	C9	109.259
C9	C15	C11	111.498	C9	C15	H16	109.421
C9	C15	H17	110.163	H10	C9	C15	110.360
H10	C9	H18	107.330	C11	C15	H16	109.273
C11	C15	H17	109.037	H12	C11	H13	108.222
H12	C11	H14	108.259	H12	C11	C15	111.039
H13	C11	H14	108.140	H13	C11	C15	110.532
H14	C11	C15	110.551	C15	C9	H18	109.618
H16	C15	H17	107.353

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)

Number	Element	Mulliken	CHELPG
1	C	-0.607	-0.409
2	H	0.204	0.082
3	H	0.191	0.090
4	H	0.218	0.118
5	O	-0.682	-0.788
6	H	0.369	0.448
7	C	0.074	0.513
8	H	0.191	-0.042
9	C	-0.392	-0.165
10	H	0.215	0.070
11	C	-0.578	-0.252
12	H	0.199	0.065
13	H	0.200	0.061
14	H	0.201	0.068
15	C	-0.446	0.073
16	H	0.203	-0.005
17	H	0.208	0.006
18	H	0.230	0.067

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

	x	y	z	Total
	-0.405	1.539	-0.919	1.838
CHELPG	-0.410	1.531	-0.895	1.820
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.930	-2.081	2.168
y	-2.081	-43.125	0.990
z	2.168	0.990	-40.005

Traceless
	x	y	z
x	5.635	-2.081	2.168
y	-2.081	-5.158	0.990
z	2.168	0.990	-0.478

Polar
3z²-r²	-0.955
x²-y²	7.195
xy	-2.081
xz	2.168
yz	0.990

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

	x	y	z
x	9.092	-0.015	0.055
y	-0.015	7.247	-0.072
z	0.055	-0.072	6.910

<r²> (average value of r²) Å²

<r²>	240.207
(<r²>)^1/2	15.499

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

using model chemistry: HF/3-21G*

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/3-21G*

States and conformations

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