CCCBDB calculation results Page

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

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-272.926022
Energy at 298.15K	-272.939229
HF Energy	-272.926022
Nuclear repulsion energy	257.578537

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3752	3694	13.21
2	A	3065	3018	30.07
3	A	3045	2998	36.67
4	A	3039	2993	60.66
5	A	3033	2987	58.80
6	A	3011	2965	18.01
7	A	3002	2956	1.17
8	A	2978	2932	47.07
9	A	2975	2930	50.23
10	A	2970	2924	33.10
11	A	2967	2921	0.87
12	A	2888	2844	50.14
13	A	1483	1461	6.44
14	A	1479	1456	5.36
15	A	1470	1448	6.07
16	A	1468	1445	5.45
17	A	1452	1430	2.93
18	A	1441	1419	0.30
19	A	1396	1375	9.42
20	A	1384	1363	2.83
21	A	1378	1357	0.97
22	A	1357	1336	9.49
23	A	1345	1325	0.53
24	A	1302	1282	8.52
25	A	1290	1270	3.76
26	A	1262	1243	7.38
27	A	1232	1213	28.57
28	A	1143	1125	11.72
29	A	1124	1107	7.41
30	A	1067	1051	8.75
31	A	1033	1017	15.15
32	A	1020	1005	3.49
33	A	1004	989	0.13
34	A	938	923	62.94
35	A	907	893	11.39
36	A	846	833	3.69
37	A	758	747	1.96
38	A	755	743	0.97
39	A	486	479	3.12
40	A	468	461	6.04
41	A	389	383	1.10
42	A	306	302	4.36
43	A	272	267	77.89
44	A	235	232	22.26
45	A	205	202	0.93
46	A	188	185	0.05
47	A	99	98	0.93
48	A	88	87	0.44

Unscaled Zero Point Vibrational Energy (zpe) 35396.9 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 34855.3 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 B97D3/aug-cc-pVTZ

A	B	C
0.24304	0.06268	0.05447

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	0.032	0.203
C2	-1.280	-0.670	-0.265
C3	1.259	-0.708	-0.237
C4	-2.566	-0.042	0.273
C5	2.556	-0.062	0.254
O6	-0.052	1.375	-0.322
H7	-0.020	0.081	1.307
H8	-1.218	-1.720	0.045
H9	-1.287	-0.664	-1.363
H10	1.261	-0.772	-1.332
H11	1.199	-1.736	0.143
H12	-3.447	-0.588	-0.082
H13	-2.582	-0.058	1.369
H14	-2.657	0.998	-0.049
H15	3.428	-0.660	-0.031
H16	2.703	0.935	-0.176
H17	2.562	0.035	1.346
H18	0.707	1.857	0.028

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5262	1.5324	2.5601	2.5670	1.4424	1.1050	2.1355	2.1385	2.1483	2.1420	3.5056	2.8261	2.8310	3.5128	2.8826	2.8132	1.9676
C2	1.5262		2.5392	1.5295	3.9186	2.3860	2.1507	1.0970	1.0976	2.7574	2.7291	2.1765	2.1771	2.1744	4.7131	4.2947	4.2255	3.2276
C3	1.5324	2.5392		3.9163	1.5302	2.4625	2.1549	2.6909	2.7844	1.0972	1.0977	4.7100	4.2131	4.2761	2.1788	2.1885	2.1809	2.6371
C4	2.5601	1.5295	3.9163		5.1229	2.9470	2.7516	2.1648	2.1676	4.2138	4.1310	1.0949	1.0964	1.0929	6.0334	5.3776	5.2404	3.7920
C5	2.5670	3.9186	1.5302	5.1229		3.0328	2.7871	4.1282	4.2130	2.1674	2.1582	6.0357	5.2575	5.3291	1.0944	1.0964	1.0967	2.6746
O6	1.4424	2.3860	2.4625	2.9470	3.0328		2.0801	3.3281	2.6015	2.7114	3.3851	3.9293	3.3631	2.6468	4.0410	2.7926	3.3777	0.9643
H7	1.1050	2.1507	2.1549	2.7516	2.7871	2.0801		2.5053	3.0483	3.0554	2.4788	3.7579	2.5662	3.1044	3.7718	3.2160	2.5828	2.3055
H8	2.1355	1.0970	2.6909	2.1648	4.1282	3.3281	2.5053		1.7616	2.9905	2.4193	2.5029	2.5248	3.0776	4.7659	4.7409	4.3665	4.0623
H9	2.1385	1.0976	2.7844	2.1676	4.2130	2.6015	3.0483	1.7616		2.5505	3.0983	2.5125	3.0830	2.5232	4.8991	4.4590	4.7587	3.5022
H10	2.1483	2.7574	1.0972	4.2138	2.1674	2.7114	3.0554	2.9905	2.5505		1.7639	4.8745	4.7506	4.4868	2.5297	2.5157	3.0851	3.0111
H11	2.1420	2.7291	1.0977	4.1310	2.1582	3.3851	2.4788	2.4193	3.0983	1.7639		4.7909	4.3140	4.7314	2.4809	3.0825	2.5381	3.6283
H12	3.5056	2.1765	4.7100	1.0949	6.0357	3.9293	3.7579	2.5029	2.5125	4.8745	4.7909		1.7701	1.7725	6.8750	6.3361	6.2078	4.8211
H13	2.8261	2.1771	4.2131	1.0964	5.2575	3.3631	2.5662	2.5248	3.0830	4.7506	4.3140	1.7701		1.7699	6.1993	5.5942	5.1446	4.0343
H14	2.8310	2.1744	4.2761	1.0929	5.3291	2.6468	3.1044	3.0776	2.5232	4.4868	4.7314	1.7725	1.7699		6.3069	5.3616	5.4881	3.4728
H15	3.5128	4.7131	2.1788	6.0334	1.0944	4.0410	3.7718	4.7659	4.8991	2.5297	2.4809	6.8750	6.1993	6.3069		1.7588	1.7690	3.7068
H16	2.8826	4.2947	2.1885	5.3776	1.0964	2.7926	3.2160	4.7409	4.4590	2.5157	3.0825	6.3361	5.5942	5.3616	1.7588		1.7748	2.2074
H17	2.8132	4.2255	2.1809	5.2404	1.0967	3.3777	2.5828	4.3665	4.7587	3.0851	2.5381	6.2078	5.1446	5.4881	1.7690	1.7748		2.9152
H18	1.9676	3.2276	2.6371	3.7920	2.6746	0.9643	2.3055	4.0623	3.5022	3.0111	3.6283	4.8211	4.0343	3.4728	3.7068	2.2074	2.9152

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	113.821	C1	C2	H8	107.872
C1	C2	H9	108.072	C1	C3	C5	113.900
C1	C3	H10	108.431	C1	C3	H11	107.924
C1	O6	H18	108.033	C2	C1	C3	112.240
C2	C1	O6	106.948	C2	C1	H7	108.591
C2	C4	H12	110.976	C2	C4	H13	110.933
C2	C4	H14	110.932	C3	C1	O6	111.714
C3	C1	H7	108.492	C3	C5	H15	111.137
C3	C5	H16	111.799	C3	C5	H17	111.173
C4	C2	H8	109.923	C4	C2	H9	110.109
C5	C3	H10	110.062	C5	C3	H11	109.316
O6	C1	H7	108.762	H8	C2	H9	106.775
H10	C3	H11	106.958	H12	C4	H13	107.759
H12	C4	H14	108.227	H13	C4	H14	107.882
H15	C5	H16	106.799	H15	C5	H17	107.673
H16	C5	H17	108.048

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	1.005
2	C	-0.224
3	C	-0.322
4	C	-0.611
5	C	-0.571
6	O	-0.651
7	H	0.142
8	H	0.100
9	H	0.085
10	H	0.111
11	H	0.060
12	H	0.099
13	H	0.140
14	H	0.170
15	H	0.078
16	H	0.149
17	H	0.162
18	H	0.079

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

	x	y	z	Total
	1.129	-0.720	0.799	1.559
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.792	2.130	0.215
y	2.130	-40.186	1.235
z	0.215	1.235	-40.764

Traceless
	x	y	z
x	0.683	2.130	0.215
y	2.130	0.092	1.235
z	0.215	1.235	-0.775

Polar
3z²-r²	-1.550
x²-y²	0.393
xy	2.130
xz	0.215
yz	1.235

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

	x	y	z
x	12.620	0.037	0.012
y	0.037	10.199	0.137
z	0.012	0.137	9.637

<r²> (average value of r²) Å²

<r²>	226.867
(<r²>)^1/2	15.062

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

using model chemistry: B97D3/aug-cc-pVTZ

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: B97D3/aug-cc-pVTZ

States and conformations

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