CCCBDB calculation results Page

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

Energy calculated at PBEPBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-272.649803
Energy at 298.15K	-272.662902
Nuclear repulsion energy	256.709721

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 PBEPBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3706	3683	13.02
2	A	3066	3047	22.87
3	A	3051	3032	27.91
4	A	3044	3026	44.42
5	A	3034	3015	51.63
6	A	3012	2993	16.40
7	A	3004	2986	0.69
8	A	2970	2952	45.31
9	A	2968	2950	41.71
10	A	2961	2943	16.20
11	A	2959	2941	14.17
12	A	2875	2858	50.51
13	A	1434	1425	7.80
14	A	1431	1422	6.41
15	A	1422	1413	7.33
16	A	1420	1411	6.62
17	A	1407	1398	3.42
18	A	1397	1388	0.58
19	A	1372	1364	11.59
20	A	1342	1334	2.30
21	A	1335	1327	4.39
22	A	1323	1315	9.76
23	A	1302	1294	0.29
24	A	1269	1261	11.60
25	A	1248	1241	1.69
26	A	1227	1220	11.25
27	A	1205	1198	20.41
28	A	1127	1120	16.89
29	A	1105	1099	7.20
30	A	1061	1055	3.38
31	A	1047	1041	17.32
32	A	1000	994	2.02
33	A	992	986	2.28
34	A	934	928	55.26
35	A	910	904	11.48
36	A	832	827	3.79
37	A	747	742	1.85
38	A	736	731	0.20
39	A	478	475	2.82
40	A	459	456	5.41
41	A	384	382	0.75
42	A	299	297	9.09
43	A	261	260	83.08
44	A	229	228	11.13
45	A	201	200	0.61
46	A	185	183	0.24
47	A	102	101	1.30
48	A	90	90	0.77

Unscaled Zero Point Vibrational Energy (zpe) 34979.5 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 34766.1 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 PBEPBE/aug-cc-pVDZ

A	B	C
0.24255	0.06237	0.05424

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

Geometric Data calculated at PBEPBE/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	0.028	0.208
C2	-1.283	-0.673	-0.263
C3	1.264	-0.711	-0.234
C4	-2.571	-0.037	0.269
C5	2.562	-0.056	0.250
O6	-0.057	1.372	-0.319
H7	-0.019	0.077	1.324
H8	-1.225	-1.734	0.052
H9	-1.286	-0.668	-1.372
H10	1.261	-0.782	-1.340
H11	1.208	-1.747	0.157
H12	-3.461	-0.582	-0.097
H13	-2.596	-0.055	1.376
H14	-2.654	1.015	-0.055
H15	3.445	-0.650	-0.050
H16	2.701	0.956	-0.181
H17	2.579	0.036	1.354
H18	0.723	1.851	0.011

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5291	1.5355	2.5645	2.5714	1.4445	1.1171	2.1468	2.1473	2.1592	2.1521	3.5198	2.8408	2.8367	3.5277	2.8898	2.8295	1.9736
C2	1.5291		2.5470	1.5316	3.9276	2.3848	2.1624	1.1083	1.1089	2.7651	2.7447	2.1865	2.1888	2.1849	4.7323	4.3049	4.2462	3.2353
C3	1.5355	2.5470		3.9256	1.5325	2.4678	2.1663	2.7055	2.7919	1.1085	1.1090	4.7286	4.2331	4.2850	2.1895	2.2015	2.1928	2.6294
C4	2.5645	1.5316	3.9256		5.1328	2.9411	2.7635	2.1769	2.1774	4.2224	4.1492	1.1057	1.1075	1.1044	6.0549	5.3835	5.2635	3.8051
C5	2.5714	3.9276	1.5325	5.1328		3.0367	2.7987	4.1464	4.2198	2.1788	2.1687	6.0559	5.2794	5.3336	1.1054	1.1081	1.1078	2.6594
O6	1.4445	2.3848	2.4678	2.9411	3.0367		2.0921	3.3388	2.6035	2.7238	3.3994	3.9311	3.3699	2.6346	4.0525	2.7930	3.3962	0.9732
H7	1.1171	2.1624	2.1663	2.7635	2.7987	2.0921		2.5200	3.0697	3.0779	2.4892	3.7813	2.5808	3.1184	3.7963	3.2305	2.5988	2.3276
H8	2.1468	1.1083	2.7055	2.1769	4.1464	3.3388	2.5200		1.7794	3.0040	2.4347	2.5204	2.5400	3.1007	4.7944	4.7644	4.3925	4.0797
H9	2.1473	1.1089	2.7919	2.1774	4.2198	2.6035	3.0697	1.7794		2.5495	3.1172	2.5232	3.1050	2.5377	4.9114	4.4664	4.7810	3.5059
H10	2.1592	2.7651	1.1085	4.2224	2.1788	2.7238	3.0779	3.0040	2.5495		1.7820	4.8875	4.7732	4.4957	2.5396	2.5370	3.1085	3.0077
H11	2.1521	2.7447	1.1090	4.1492	2.1687	3.3994	2.4892	2.4347	3.1172	1.7820		4.8190	4.3381	4.7531	2.4999	3.1064	2.5480	3.6333
H12	3.5198	2.1865	4.7286	1.1057	6.0559	3.9311	3.7813	2.5204	2.5232	4.8875	4.8190		1.7870	1.7898	6.9062	6.3518	6.2425	4.8409
H13	2.8408	2.1888	4.2331	1.1075	5.2794	3.3699	2.5808	2.5400	3.1050	4.7732	4.3381	1.7870		1.7882	6.2349	5.6130	5.1760	4.0633
H14	2.8367	2.1849	4.2850	1.1044	5.3336	2.6346	3.1184	3.1007	2.5377	4.4957	4.7531	1.7898	1.7882		6.3220	5.3571	5.5074	3.4795
H15	3.5277	4.7323	2.1895	6.0549	1.1054	4.0525	3.7963	4.7944	4.9114	2.5396	2.4999	6.9062	6.2349	6.3220		1.7742	1.7857	3.6964
H16	2.8898	4.3049	2.2015	5.3835	1.1081	2.7930	3.2305	4.7644	4.4664	2.5370	3.1064	6.3518	5.6130	5.3571	1.7742		1.7935	2.1797
H17	2.8295	4.2462	2.1928	5.2635	1.1078	3.3962	2.5988	4.3925	4.7810	3.1085	2.5480	6.2425	5.1760	5.5074	1.7857	1.7935		2.9225
H18	1.9736	3.2353	2.6294	3.8051	2.6594	0.9732	2.3276	4.0797	3.5059	3.0077	3.6333	4.8409	4.0633	3.4795	3.6964	2.1797	2.9225

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	113.838	C1	C2	H8	107.912
C1	C2	H9	107.918	C1	C3	C5	113.892
C1	C3	H10	108.424	C1	C3	H11	107.855
C1	O6	H18	107.841	C2	C1	C3	112.427
C2	C1	O6	106.608	C2	C1	H7	108.608
C2	C4	H12	110.977	C2	C4	H13	111.054
C2	C4	H14	110.932	C3	C1	O6	111.775
C3	C1	H7	108.481	C3	C5	H15	111.167
C3	C5	H16	111.960	C3	C5	H17	111.287
C4	C2	H8	110.071	C4	C2	H9	110.072
C5	C3	H10	110.138	C5	C3	H11	109.325
O6	C1	H7	108.845	H8	C2	H9	106.754
H10	C3	H11	106.954	H12	C4	H13	107.695
H12	C4	H14	108.156	H13	C4	H14	107.889
H15	C5	H16	106.553	H15	C5	H17	107.574
H16	C5	H17	108.065

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.897
2	C	0.864
3	C	0.744
4	C	0.546
5	C	0.599
6	O	-0.535
7	H	-0.555
8	H	-0.374
9	H	-0.368
10	H	-0.371
11	H	-0.359
12	H	-0.196
13	H	-0.198
14	H	-0.167
15	H	-0.226
16	H	-0.210
17	H	-0.188
18	H	0.096

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

	x	y	z	Total
	1.161	-0.727	0.764	1.568
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.986	2.145	0.198
y	2.145	-40.594	1.136
z	0.198	1.136	-41.193

Traceless
	x	y	z
x	0.907	2.145	0.198
y	2.145	-0.005	1.136
z	0.198	1.136	-0.903

Polar
3z²-r²	-1.805
x²-y²	0.608
xy	2.145
xz	0.198
yz	1.136

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

	x	y	z
x	12.918	0.033	0.008
y	0.033	10.421	0.139
z	0.008	0.139	9.864

<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: PBEPBE/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: PBEPBE/aug-cc-pVDZ

States and conformations

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