CCCBDB calculation results Page

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

Energy calculated at BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-272.865634
Energy at 298.15K	-272.878703
Nuclear repulsion energy	255.103783

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 BLYP/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3675	3668	11.86
2	A	3041	3036	28.86
3	A	3021	3015	35.50
4	A	3016	3010	60.08
5	A	3010	3005	56.24
6	A	2990	2984	16.18
7	A	2981	2976	1.69
8	A	2956	2950	55.25
9	A	2955	2949	33.34
10	A	2948	2942	34.36
11	A	2945	2940	1.76
12	A	2877	2872	45.67
13	A	1447	1444	6.41
14	A	1443	1441	5.46
15	A	1435	1433	6.35
16	A	1433	1430	4.99
17	A	1422	1419	2.00
18	A	1413	1411	0.19
19	A	1367	1364	9.42
20	A	1354	1351	2.45
21	A	1349	1346	1.29
22	A	1328	1325	8.87
23	A	1316	1314	0.43
24	A	1276	1274	8.87
25	A	1260	1257	3.40
26	A	1236	1233	7.89
27	A	1210	1208	27.34
28	A	1121	1118	10.65
29	A	1098	1096	6.27
30	A	1049	1047	8.49
31	A	1019	1017	13.05
32	A	1001	999	1.95
33	A	987	985	0.29
34	A	914	912	58.45
35	A	894	892	12.74
36	A	831	829	3.32
37	A	744	743	1.98
38	A	739	738	1.54
39	A	477	476	2.66
40	A	457	456	5.54
41	A	381	380	0.92
42	A	297	297	5.02
43	A	258	258	85.51
44	A	228	227	12.95
45	A	200	200	0.55
46	A	187	186	0.24
47	A	99	99	1.16
48	A	89	89	0.89

Unscaled Zero Point Vibrational Energy (zpe) 34885.3 cm^-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 34819.0 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 BLYP/aug-cc-pVDZ

A	B	C
0.23827	0.06142	0.05343

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	0.030	0.205
C2	-1.290	-0.671	-0.272
C3	1.274	-0.709	-0.243
C4	-2.590	-0.051	0.281
C5	2.584	-0.066	0.260
O6	-0.058	1.389	-0.326
H7	-0.018	0.084	1.318
H8	-1.228	-1.736	0.026
H9	-1.302	-0.648	-1.380
H10	1.279	-0.762	-1.349
H11	1.213	-1.750	0.132
H12	-3.474	-0.604	-0.087
H13	-2.607	-0.085	1.387
H14	-2.689	1.003	-0.030
H15	3.460	-0.666	-0.047
H16	2.731	0.950	-0.153
H17	2.597	0.005	1.365
H18	0.689	1.892	0.046

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5385	1.5450	2.5854	2.5931	1.4598	1.1142	2.1545	2.1560	2.1673	2.1593	3.5367	2.8587	2.8629	3.5452	2.9103	2.8509	1.9941
C2	1.5385		2.5645	1.5426	3.9571	2.4015	2.1718	1.1075	1.1077	2.7874	2.7557	2.1927	2.1980	2.1955	4.7557	4.3375	4.2720	3.2543
C3	1.5450	2.5645		3.9541	1.5435	2.4866	2.1754	2.7173	2.8160	1.1074	1.1083	4.7515	4.2554	4.3222	2.1955	2.2098	2.2017	2.6816
C4	2.5854	1.5426	3.9541		5.1738	2.9751	2.7764	2.1820	2.1845	4.2580	4.1679	1.1057	1.1072	1.1036	6.0899	5.4315	5.2994	3.8186
C5	2.5931	3.9571	1.5435	5.1738		3.0730	2.8125	4.1675	4.2576	2.1857	2.1746	6.0916	5.3120	5.3882	1.1053	1.1070	1.1074	2.7338
O6	1.4598	2.4015	2.4866	2.9751	3.0730		2.0993	3.3555	2.6095	2.7323	3.4176	3.9619	3.4065	2.6754	4.0843	2.8289	3.4389	0.9742
H7	1.1142	2.1718	2.1754	2.7764	2.8125	2.0993		2.5383	3.0757	3.0839	2.5064	3.7935	2.5957	3.1301	3.8105	3.2357	2.6166	2.3214
H8	2.1545	1.1075	2.7173	2.1820	4.1675	3.3555	2.5383		1.7790	3.0202	2.4429	2.5185	2.5461	3.1056	4.8086	4.7871	4.4104	4.1034
H9	2.1560	1.1077	2.8160	2.1845	4.2576	2.6095	3.0757	1.7790		2.5837	3.1345	2.5280	3.1106	2.5443	4.9451	4.5082	4.8129	3.5284
H10	2.1673	2.7874	1.1074	4.2580	2.1857	2.7323	3.0839	3.0202	2.5837		1.7817	4.9204	4.8009	4.5392	2.5422	2.5440	3.1136	3.0564
H11	2.1593	2.7557	1.1083	4.1679	2.1746	3.4176	2.5064	2.4429	3.1345	1.7817		4.8302	4.3521	4.7785	2.5010	3.1104	2.5524	3.6807
H12	3.5367	2.1927	4.7515	1.1057	6.0916	3.9619	3.7935	2.5185	2.5280	4.9204	4.8302		1.7870	1.7895	6.9345	6.3970	6.2720	4.8557
H13	2.8587	2.1980	4.2554	1.1072	5.3120	3.4065	2.5957	2.5461	3.1106	4.8009	4.3521	1.7870		1.7888	6.2614	5.6515	5.2051	4.0710
H14	2.8629	2.1955	4.3222	1.1036	5.3882	2.6754	3.1301	3.1056	2.5443	4.5392	4.7785	1.7895	1.7888		6.3718	5.4217	5.5576	3.4938
H15	3.5452	4.7557	2.1955	6.0899	1.1053	4.0843	3.8105	4.8086	4.9451	2.5422	2.5010	6.9345	6.2614	6.3718		1.7762	1.7857	3.7728
H16	2.9103	4.3375	2.2098	5.4315	1.1070	2.8289	3.2357	4.7871	4.5082	2.5440	3.1104	6.3970	5.6515	5.4217	1.7762		1.7933	2.2578
H17	2.8509	4.2720	2.2017	5.2994	1.1074	3.4389	2.6166	4.4104	4.8129	3.1136	2.5524	6.2720	5.2051	5.5576	1.7857	1.7933		2.9906
H18	1.9941	3.2543	2.6816	3.8186	2.7338	0.9742	2.3214	4.1034	3.5284	3.0564	3.6807	4.8557	4.0710	3.4938	3.7728	2.2578	2.9906

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	114.091	C1	C2	H8	107.916
C1	C2	H9	108.017	C1	C3	C5	114.200
C1	C3	H10	108.465	C1	C3	H11	107.805
C1	O6	H18	108.369	C2	C1	C3	112.540
C2	C1	O6	106.414	C2	C1	H7	108.862
C2	C4	H12	110.699	C2	C4	H13	111.032
C2	C4	H14	111.047	C3	C1	O6	111.662
C3	C1	H7	108.707	C3	C5	H15	110.886
C3	C5	H16	111.916	C3	C5	H17	111.247
C4	C2	H8	109.759	C4	C2	H9	109.935
C5	C3	H10	109.987	C5	C3	H11	109.078
O6	C1	H7	108.547	H8	C2	H9	106.849
H10	C3	H11	107.047	H12	C4	H13	107.718
H12	C4	H14	108.190	H13	C4	H14	108.025
H15	C5	H16	106.814	H15	C5	H17	107.617
H16	C5	H17	108.151

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.069
2	C	1.224
3	C	1.103
4	C	0.946
5	C	1.002
6	O	-0.484
7	H	-0.762
8	H	-0.546
9	H	-0.533
10	H	-0.536
11	H	-0.528
12	H	-0.330
13	H	-0.339
14	H	-0.311
15	H	-0.355
16	H	-0.354
17	H	-0.328
18	H	0.063

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

	x	y	z	Total
	1.104	-0.747	0.840	1.575
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.692	2.125	0.234
y	2.125	-41.002	1.317
z	0.234	1.317	-41.581

Traceless
	x	y	z
x	0.600	2.125	0.234
y	2.125	0.134	1.317
z	0.234	1.317	-0.734

Polar
3z²-r²	-1.468
x²-y²	0.311
xy	2.125
xz	0.234
yz	1.317

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

	x	y	z
x	13.010	0.039	0.013
y	0.039	10.521	0.150
z	0.013	0.150	9.913

<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: BLYP/aug-cc-pVDZ

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: BLYP/aug-cc-pVDZ

States and conformations

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