CCCBDB calculation results Page

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

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-272.948486
Energy at 298.15K	-272.961726
Nuclear repulsion energy	255.613602

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 B3LYP/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3691	3548	3.39
2	A	3152	3030	40.88
3	A	3126	3005	50.51
4	A	3121	3001	142.07
5	A	3118	2997	32.49
6	A	3096	2976	11.37
7	A	3086	2967	1.63
8	A	3046	2929	55.52
9	A	3039	2921	13.64
10	A	3035	2918	36.24
11	A	3029	2912	40.66
12	A	2989	2874	52.14
13	A	1535	1476	13.09
14	A	1533	1474	10.82
15	A	1522	1463	11.95
16	A	1518	1459	10.38
17	A	1504	1446	8.62
18	A	1494	1436	0.12
19	A	1437	1382	7.45
20	A	1435	1380	23.23
21	A	1423	1368	1.73
22	A	1389	1335	7.48
23	A	1383	1330	1.78
24	A	1323	1272	4.32
25	A	1316	1265	1.40
26	A	1290	1240	3.57
27	A	1250	1202	30.63
28	A	1178	1132	13.31
29	A	1157	1112	3.24
30	A	1101	1058	12.94
31	A	1075	1033	20.25
32	A	1062	1021	11.48
33	A	1039	999	1.15
34	A	953	916	56.04
35	A	935	899	34.36
36	A	870	837	11.89
37	A	785	755	0.47
38	A	771	741	2.01
39	A	486	467	4.60
40	A	464	446	8.22
41	A	390	375	2.83
42	A	303	292	4.38
43	A	289	277	141.93
44	A	235	226	25.63
45	A	213	205	0.78
46	A	187	180	0.30
47	A	97	93	2.80
48	A	82	79	0.76

Unscaled Zero Point Vibrational Energy (zpe) 36277.1 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 34873.2 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 B3LYP/SDD

A	B	C
0.23874	0.06189	0.05375

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

Geometric Data calculated at B3LYP/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	0.013	0.216
C2	-1.292	-0.674	-0.282
C3	1.270	-0.725	-0.227
C4	-2.578	-0.038	0.280
C5	2.574	-0.051	0.250
O6	-0.054	1.383	-0.324
H7	-0.030	0.062	1.321
H8	-1.246	-1.739	-0.010
H9	-1.299	-0.619	-1.380
H10	1.271	-0.799	-1.324
H11	1.226	-1.752	0.166
H12	-3.472	-0.525	-0.132
H13	-2.621	-0.132	1.375
H14	-2.615	1.027	0.028
H15	3.448	-0.658	-0.018
H16	2.715	0.935	-0.213
H17	2.580	0.077	1.342
H18	0.704	1.906	0.012

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5360	1.5431	2.5684	2.5864	1.4737	1.1062	2.1549	2.1461	2.1623	2.1558	3.5195	2.8589	2.8008	3.5319	2.9102	2.8263	2.0344
C2	1.5360		2.5625	1.5413	3.9517	2.4012	2.1687	1.1003	1.0993	2.7693	2.7757	2.1904	2.1923	2.1771	4.7478	4.3186	4.2655	3.2750
C3	1.5431	2.5625		3.9416	1.5437	2.4910	2.1693	2.7211	2.8178	1.0995	1.1004	4.7468	4.2490	4.2691	2.1900	2.2014	2.1963	2.7021
C4	2.5684	1.5413	3.9416		5.1526	2.9596	2.7544	2.1797	2.1749	4.2392	4.1744	1.0980	1.0994	1.0951	6.0661	5.4050	5.2681	3.8243
C5	2.5864	3.9517	1.5437	5.1526		3.0484	2.8183	4.1844	4.2406	2.1760	2.1714	6.0767	5.3160	5.3048	1.0972	1.0990	1.0996	2.7181
O6	1.4737	2.4012	2.4910	2.9596	3.0484		2.1098	3.3567	2.5839	2.7419	3.4215	3.9194	3.4307	2.6099	4.0650	2.8072	3.3790	0.9798
H7	1.1062	2.1687	2.1693	2.7544	2.8183	2.1098		2.5480	3.0611	3.0711	2.4905	3.7819	2.5984	3.0471	3.7964	3.2640	2.6106	2.3777
H8	2.1549	1.1003	2.7211	2.1797	4.1844	3.3567	2.5480		1.7705	2.9912	2.4788	2.5383	2.5278	3.0862	4.8177	4.7838	4.4461	4.1339
H9	2.1461	1.0993	2.8178	2.1749	4.2406	2.5839	3.0611	1.7705		2.5772	3.1706	2.5071	3.0941	2.5344	4.9396	4.4603	4.7902	3.5111
H10	2.1623	2.7693	1.0995	4.2392	2.1760	2.7419	3.0711	2.9912	2.5772		1.7694	4.8980	4.7829	4.5016	2.5433	2.5155	3.0969	3.0702
H11	2.1558	2.7757	1.1004	4.1744	2.1714	3.4215	2.4905	2.4788	3.1706	1.7694		4.8651	4.3459	4.7432	2.4839	3.0953	2.5616	3.6985
H12	3.5195	2.1904	4.7468	1.0980	6.0767	3.9194	3.7819	2.5383	2.5071	4.8980	4.8651		1.7752	1.7798	6.9228	6.3577	6.2583	4.8340
H13	2.8589	2.1923	4.2490	1.0994	5.3160	3.4307	2.5984	2.5278	3.0941	4.7829	4.3459	1.7752		1.7765	6.2494	5.6686	5.2054	4.1306
H14	2.8008	2.1771	4.2691	1.0951	5.3048	2.6099	3.0471	3.0862	2.5344	4.5016	4.7432	1.7798	1.7765		6.2935	5.3366	5.4424	3.4334
H15	3.5319	4.7478	2.1900	6.0661	1.0972	4.0650	3.7964	4.8177	4.9396	2.5433	2.4839	6.9228	6.2494	6.2935		1.7643	1.7730	3.7562
H16	2.9102	4.3186	2.2014	5.4050	1.0990	2.8072	3.2640	4.7838	4.4603	2.5155	3.0953	6.3577	5.6686	5.3366	1.7643		1.7811	2.2450
H17	2.8263	4.2655	2.1963	5.2681	1.0996	3.3790	2.6106	4.4461	4.7902	3.0969	2.5616	6.2583	5.2054	5.4424	1.7730	1.7811		2.9385
H18	2.0344	3.2750	2.7021	3.8243	2.7181	0.9798	2.3777	4.1339	3.5111	3.0702	3.6985	4.8340	4.1306	3.4334	3.7562	2.2450	2.9385

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	113.160	C1	C2	H8	108.522
C1	C2	H9	107.906	C1	C3	C5	113.834
C1	C3	H10	108.652	C1	C3	H11	108.103
C1	O6	H18	110.410	C2	C1	C3	112.658
C2	C1	O6	105.829	C2	C1	H7	109.249
C2	C4	H12	111.065	C2	C4	H13	111.130
C2	C4	H14	110.184	C3	C1	O6	111.301
C3	C1	H7	108.813	C3	C5	H15	110.916
C3	C5	H16	111.715	C3	C5	H17	111.270
C4	C2	H8	110.084	C4	C2	H9	109.766
C5	C3	H10	109.676	C5	C3	H11	109.262
O6	C1	H7	108.898	H8	C2	H9	107.206
H10	C3	H11	107.087	H12	C4	H13	107.770
H12	C4	H14	108.491	H13	C4	H14	108.093
H15	C5	H16	106.903	H15	C5	H17	107.622
H16	C5	H17	108.213

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	C	0.065
2	C	-0.317
3	C	-0.331
4	C	-0.657
5	C	-0.668
6	O	-0.507
7	H	0.146
8	H	0.165
9	H	0.192
10	H	0.194
11	H	0.171
12	H	0.194
13	H	0.181
14	H	0.236
15	H	0.212
16	H	0.191
17	H	0.195
18	H	0.339

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

	x	y	z	Total
	1.474	-0.863	1.055	2.008
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.766	2.599	0.123
y	2.599	-39.091	1.581
z	0.123	1.581	-39.708

Traceless
	x	y	z
x	0.633	2.599	0.123
y	2.599	0.146	1.581
z	0.123	1.581	-0.779

Polar
3z²-r²	-1.559
x²-y²	0.325
xy	2.599
xz	0.123
yz	1.581

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

	x	y	z
x	9.731	0.186	0.108
y	0.186	8.028	0.005
z	0.108	0.005	7.348

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/SDD

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: B3LYP/SDD

States and conformations

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