CCCBDB calculation results Page

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

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-271.184204
Energy at 298.15K	-271.197975
HF Energy	-271.184204
Nuclear repulsion energy	259.365658

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	4127	3708	39.09
2	A	3296	2961	41.19
3	A	3268	2936	56.15
4	A	3261	2930	128.10
5	A	3256	2926	44.36
6	A	3239	2910	15.88
7	A	3229	2901	4.83
8	A	3208	2882	37.49
9	A	3201	2876	39.95
10	A	3197	2872	27.67
11	A	3194	2870	32.51
12	A	3149	2830	47.22
13	A	1658	1489	4.60
14	A	1654	1486	4.49
15	A	1646	1479	4.95
16	A	1643	1476	3.79
17	A	1632	1466	0.52
18	A	1623	1459	0.40
19	A	1589	1428	5.67
20	A	1568	1409	1.32
21	A	1558	1400	2.88
22	A	1549	1392	14.50
23	A	1512	1358	0.08
24	A	1457	1309	24.55
25	A	1441	1295	4.85
26	A	1404	1261	8.25
27	A	1373	1234	49.92
28	A	1285	1155	29.23
29	A	1260	1132	6.07
30	A	1187	1066	16.63
31	A	1150	1033	33.90
32	A	1134	1018	7.54
33	A	1102	990	0.01
34	A	1068	959	31.44
35	A	994	893	7.09
36	A	931	837	3.83
37	A	846	760	1.38
38	A	836	751	0.09
39	A	536	481	3.75
40	A	512	460	10.40
41	A	423	380	3.91
42	A	335	301	20.11
43	A	315	283	85.50
44	A	257	231	36.35
45	A	234	211	5.44
46	A	203	182	0.85
47	A	116	105	1.29
48	A	102	92	0.05

Unscaled Zero Point Vibrational Energy (zpe) 38876.9 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 34930.9 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/6-31G*

A	B	C
0.25088	0.06313	0.05498

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

Geometric Data calculated at HF/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	0.032	0.213
C2	-1.276	-0.679	-0.248
C3	1.257	-0.716	-0.211
C4	-2.559	-0.020	0.254
C5	2.553	-0.036	0.231
O6	-0.043	1.332	-0.334
H7	-0.025	0.100	1.302
H8	-1.237	-1.711	0.091
H9	-1.275	-0.702	-1.334
H10	1.251	-0.820	-1.292
H11	1.220	-1.720	0.206
H12	-3.432	-0.560	-0.099
H13	-2.595	-0.009	1.340
H14	-2.630	1.003	-0.095
H15	3.416	-0.632	-0.046
H16	2.673	0.936	-0.237
H17	2.582	0.101	1.309
H18	0.595	1.881	0.098

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5243	1.5294	2.5515	2.5625	1.4109	1.0914	2.1359	2.1302	2.1394	2.1396	3.4888	2.8218	2.8123	3.4982	2.8651	2.8134	1.9483
C2	1.5243		2.5327	1.5276	3.9117	2.3600	2.1388	1.0872	1.0868	2.7375	2.7420	2.1653	2.1706	2.1648	4.6966	4.2659	4.2322	3.1890
C3	1.5294	2.5327		3.9064	1.5291	2.4284	2.1439	2.7015	2.7698	1.0867	1.0874	4.6929	4.2119	4.2511	2.1678	2.1761	2.1757	2.6975
C4	2.5515	1.5276	3.9064		5.1123	2.9160	2.7455	2.1533	2.1532	4.1888	4.1445	1.0857	1.0870	1.0828	6.0143	5.3410	5.2495	3.6855
C5	2.5625	3.9117	1.5291	5.1123		2.9883	2.7948	4.1458	4.1891	2.1517	2.1474	6.0174	5.2664	5.2960	1.0850	1.0856	1.0874	2.7436
O6	1.4109	2.3600	2.4284	2.9160	2.9883		2.0483	3.2963	2.5797	2.6870	3.3465	3.8887	3.3337	2.6185	3.9885	2.7461	3.3326	0.9461
H7	1.0914	2.1388	2.1439	2.7455	2.7948	2.0483		2.4934	3.0264	3.0339	2.4625	3.7433	2.5732	3.0909	3.7674	3.2162	2.6064	2.2372
H8	2.1359	1.0872	2.7015	2.1533	4.1458	3.2963	2.4934		1.7469	2.9828	2.4597	2.4866	2.5107	3.0566	4.7785	4.7328	4.3986	4.0320
H9	2.1302	1.0868	2.7698	2.1532	4.1891	2.5797	3.0264	1.7469		2.5290	3.1040	2.4902	3.0619	2.5059	4.8657	4.4128	4.7443	3.4956
H10	2.1394	2.7375	1.0867	4.1888	2.1517	2.6870	3.0339	2.9828	2.5290		1.7481	4.8400	4.7306	4.4514	2.5058	2.4935	3.0638	3.1073
H11	2.1396	2.7420	1.0874	4.1445	2.1474	3.3465	2.4625	2.4597	3.1040	1.7481		4.8049	4.3327	4.7251	2.4634	3.0593	2.5270	3.6561
H12	3.4888	2.1653	4.6929	1.0857	6.0174	3.8887	3.7433	2.4866	2.4902	4.8400	4.8049		1.7536	1.7570	6.8494	6.2873	6.2121	4.7132
H13	2.8218	2.1706	4.2119	1.0870	5.2664	3.3337	2.5732	2.5107	3.0619	4.7306	4.3327	1.7536		1.7559	6.2006	5.5794	5.1782	3.9101
H14	2.8123	2.1648	4.2511	1.0828	5.2960	2.6185	3.0909	3.0566	2.5059	4.4514	4.7251	1.7570	1.7559		6.2635	5.3047	5.4722	3.3473
H15	3.4982	4.6966	2.1678	6.0143	1.0850	3.9885	3.7674	4.7785	4.8657	2.5058	2.4634	6.8494	6.2006	6.2635		1.7464	1.7520	3.7812
H16	2.8651	4.2659	2.1761	5.3410	1.0856	2.7461	3.2162	4.7328	4.4128	2.4935	3.0593	6.2873	5.5794	5.3047	1.7464		1.7599	2.3070
H17	2.8134	4.2322	2.1757	5.2495	1.0874	3.3326	2.6064	4.3986	4.7443	3.0638	2.5270	6.2121	5.1782	5.4722	1.7520	1.7599		2.9298
H18	1.9483	3.1890	2.6975	3.6855	2.7436	0.9461	2.2372	4.0320	3.4956	3.1073	3.6561	4.7132	3.9101	3.3473	3.7812	2.3070	2.9298

picture of 3-Pentanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.455	C1	C2	H8	108.585
C1	C2	H9	108.172	C1	C3	C5	113.823
C1	C3	H10	108.550	C1	C3	H11	108.525
C1	O6	H18	109.933	C2	C1	C3	112.076
C2	C1	O6	106.972	C2	C1	H7	108.578
C2	C4	H12	110.768	C2	C4	H13	111.117
C2	C4	H14	110.906	C3	C1	O6	111.300
C3	C1	H7	108.626	C3	C5	H15	110.904
C3	C5	H16	111.538	C3	C5	H17	111.391
C4	C2	H8	109.726	C4	C2	H9	109.743
C5	C3	H10	109.526	C5	C3	H11	109.152
O6	C1	H7	109.221	H8	C2	H9	106.940
H10	C3	H11	107.043	H12	C4	H13	107.628
H12	C4	H14	108.245	H13	C4	H14	108.047
H15	C5	H16	107.135	H15	C5	H17	107.510
H16	C5	H17	108.166

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	0.165
2	C	-0.310
3	C	-0.311
4	C	-0.484
5	C	-0.504
6	O	-0.754
7	H	0.135
8	H	0.153
9	H	0.168
10	H	0.168
11	H	0.154
12	H	0.157
13	H	0.148
14	H	0.187
15	H	0.172
16	H	0.157
17	H	0.155
18	H	0.442

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

	x	y	z	Total
	1.111	-0.473	1.103	1.636
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.941	2.130	0.257
y	2.130	-39.206	1.798
z	0.257	1.798	-40.336

Traceless
	x	y	z
x	-0.170	2.130	0.257
y	2.130	0.933	1.798
z	0.257	1.798	-0.763

Polar
3z²-r²	-1.526
x²-y²	-0.735
xy	2.130
xz	0.257
yz	1.798

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

	x	y	z
x	9.114	0.153	0.067
y	0.153	7.725	0.040
z	0.067	0.040	7.397

<r²> (average value of r²) Å²

<r²>	224.557
(<r²>)^1/2	14.985

All results from a given calculation for C₅H₁₂O (3-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 (3-Pentanol)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for C₅H₁₂O (3-Pentanol)