CCCBDB calculation results Page

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

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-271.353080
Energy at 298.15K	-271.366702
HF Energy	-271.353080
Nuclear repulsion energy	258.537100

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3599	3409	3.18
2	A	3149	2983	10.84
3	A	3132	2967	36.03
4	A	3131	2966	12.88
5	A	3117	2953	28.55
6	A	3107	2943	2.67
7	A	3091	2928	2.29
8	A	3065	2903	23.87
9	A	3059	2898	14.77
10	A	3048	2887	14.14
11	A	3041	2881	11.07
12	A	3023	2863	25.82
13	A	1580	1497	8.62
14	A	1577	1494	9.41
15	A	1565	1482	16.18
16	A	1564	1482	0.76
17	A	1537	1456	7.66
18	A	1526	1446	0.68
19	A	1461	1384	6.87
20	A	1452	1375	21.63
21	A	1436	1360	5.07
22	A	1415	1341	9.09
23	A	1406	1332	1.52
24	A	1364	1292	8.72
25	A	1344	1273	0.85
26	A	1322	1252	0.95
27	A	1281	1213	24.44
28	A	1190	1127	18.23
29	A	1172	1110	2.16
30	A	1119	1060	10.31
31	A	1079	1022	16.75
32	A	1064	1008	24.21
33	A	1040	985	0.71
34	A	983	931	47.72
35	A	951	901	14.45
36	A	887	840	7.38
37	A	798	755	3.10
38	A	790	749	1.01
39	A	503	476	2.89
40	A	460	435	34.61
41	A	434	411	59.68
42	A	389	369	30.37
43	A	317	301	25.45
44	A	263	249	6.14
45	A	228	216	17.49
46	A	198	187	0.42
47	A	119	113	0.22
48	A	96	91	0.24

Unscaled Zero Point Vibrational Energy (zpe) 36735.5 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 34795.9 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 M06-2X/3-21G*

A	B	C
0.24808	0.06429	0.05558

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	-0.032	0.261
C2	-1.280	-0.729	-0.230
C3	1.267	-0.771	-0.167
C4	-2.530	0.050	0.215
C5	2.527	0.043	0.180
O6	-0.047	1.299	-0.344
H7	-0.036	0.041	1.360
H8	-1.296	-1.758	0.146
H9	-1.232	-0.760	-1.324
H10	1.220	-0.929	-1.251
H11	1.293	-1.751	0.324
H12	-3.442	-0.372	-0.217
H13	-2.625	0.033	1.307
H14	-2.415	1.086	-0.111
H15	3.437	-0.484	-0.118
H16	2.494	0.998	-0.353
H17	2.579	0.237	1.258
H18	0.547	1.899	0.175

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5306	1.5357	2.5234	2.5379	1.4629	1.1018	2.1564	2.1305	2.1446	2.1570	3.4827	2.8181	2.6794	3.4958	2.7747	2.7865	2.0112
C2	1.5306		2.5487	1.5385	3.9060	2.3764	2.1601	1.0957	1.0961	2.7084	2.8235	2.1906	2.1792	2.1433	4.7250	4.1519	4.2475	3.2258
C3	1.5357	2.5487		3.9043	1.5396	2.4590	2.1660	2.7645	2.7541	1.0958	1.0959	4.7261	4.2389	4.1247	2.1893	2.1608	2.1839	2.7871
C4	2.5234	1.5385	3.9043		5.0573	2.8358	2.7442	2.1901	2.1707	4.1442	4.2276	1.0934	1.0958	1.0920	6.0005	5.1441	5.2184	3.5902
C5	2.5379	3.9060	1.5396	5.0573		2.9116	2.8215	4.2261	4.1276	2.1676	2.1818	5.9960	5.2733	5.0593	1.0931	1.0941	1.0965	2.7141
O6	1.4629	2.3764	2.4590	2.8358	2.9116		2.1184	3.3389	2.5704	2.7188	3.3978	3.7859	3.3128	2.3894	3.9205	2.5584	3.2549	0.9904
H7	1.1018	2.1601	2.1660	2.7442	2.8215	2.1184		2.5096	3.0456	3.0552	2.4598	3.7755	2.5890	2.9858	3.8109	3.2014	2.6249	2.2799
H8	2.1564	1.0957	2.7645	2.1901	4.2261	3.3389	2.5096		1.7775	2.9950	2.5953	2.5799	2.5143	3.0666	4.9088	4.7123	4.4984	4.0952
H9	2.1305	1.0961	2.7541	2.1707	4.1276	2.5704	3.0456	1.7775		2.4592	3.1737	2.5015	3.0808	2.5058	4.8304	4.2327	4.7105	3.5329
H10	2.1446	2.7084	1.0958	4.1442	2.1676	2.7188	3.0552	2.9950	2.4592		1.7777	4.8074	4.7171	4.3097	2.5290	2.4779	3.0821	3.2374
H11	2.1570	2.8235	1.0959	4.2276	2.1818	3.3978	2.4598	2.5953	3.1737	1.7777		4.9609	4.4155	4.6889	2.5292	3.0749	2.5451	3.7284
H12	3.4827	2.1906	4.7261	1.0934	5.9960	3.7859	3.7755	2.5799	2.5015	4.8074	4.9609		1.7763	1.7858	6.8803	6.0928	6.2289	4.6062
H13	2.8181	2.1792	4.2389	1.0958	5.2733	3.3128	2.5890	2.5143	3.0808	4.7171	4.4155	1.7763		1.7783	6.2483	5.4665	5.2083	3.8499
H14	2.6794	2.1433	4.1247	1.0920	5.0593	2.3894	2.9858	3.0666	2.5058	4.3097	4.6889	1.7858	1.7783		6.0592	4.9157	5.2481	3.0849
H15	3.4958	4.7250	2.1893	6.0005	1.0931	3.9205	3.8109	4.9088	4.8304	2.5290	2.5292	6.8803	6.2483	6.0592		1.7724	1.7741	3.7575
H16	2.7747	4.1519	2.1608	5.1441	1.0941	2.5584	3.2014	4.7123	4.2327	2.4779	3.0749	6.0928	5.4665	4.9157	1.7724		1.7838	2.2092
H17	2.7865	4.2475	2.1839	5.2184	1.0965	3.2549	2.6249	4.4984	4.7105	3.0821	2.5451	6.2289	5.2083	5.2481	1.7741	1.7838		2.8408
H18	2.0112	3.2258	2.7871	3.5902	2.7141	0.9904	2.2799	4.0952	3.5329	3.2374	3.7284	4.6062	3.8499	3.0849	3.7575	2.2092	2.8408

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	110.612	C1	C2	H8	109.268
C1	C2	H9	107.252	C1	C3	C5	111.229
C1	C3	H10	108.004	C1	C3	H11	108.959
C1	O6	H18	108.590	C2	C1	C3	112.441
C2	C1	O6	105.071	C2	C1	H7	109.204
C2	C4	H12	111.560	C2	C4	H13	110.502
C2	C4	H14	107.933	C3	C1	O6	110.160
C3	C1	H7	109.313	C3	C5	H15	111.393
C3	C5	H16	109.088	C3	C5	H17	110.764
C4	C2	H8	111.381	C4	C2	H9	109.823
C5	C3	H10	109.519	C5	C3	H11	110.636
O6	C1	H7	110.594	H8	C2	H9	108.389
H10	C3	H11	108.412	H12	C4	H13	108.458
H12	C4	H14	109.601	H13	C4	H14	108.746
H15	C5	H16	108.259	H15	C5	H17	108.242
H16	C5	H17	109.032

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.022
2	C	-0.393
3	C	-0.401
4	C	-0.574
5	C	-0.588
6	O	-0.575
7	H	0.176
8	H	0.190
9	H	0.210
10	H	0.210
11	H	0.192
12	H	0.190
13	H	0.182
14	H	0.222
15	H	0.205
16	H	0.192
17	H	0.187
18	H	0.352

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

	x	y	z	Total
	1.084	-0.270	1.260	1.684
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.792	1.908	0.243
y	1.908	-38.662	2.045
z	0.243	2.045	-40.080

Traceless
	x	y	z
x	-0.421	1.908	0.243
y	1.908	1.274	2.045
z	0.243	2.045	-0.853

Polar
3z²-r²	-1.706
x²-y²	-1.130
xy	1.908
xz	0.243
yz	2.045

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

	x	y	z
x	9.046	0.226	0.112
y	0.226	7.609	0.089
z	0.112	0.089	7.104

<r²> (average value of r²) Å²

<r²>	222.032
(<r²>)^1/2	14.901

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

using model chemistry: M06-2X/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 (3-Pentanol)

using model chemistry: M06-2X/3-21G*

States and conformations

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