CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-273.046166
Energy at 298.15K	-273.059527
Nuclear repulsion energy	258.005740

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3800	3672	9.26
2	A	3117	3012	34.05
3	A	3093	2989	41.16
4	A	3086	2982	100.36
5	A	3083	2980	39.67
6	A	3060	2957	21.48
7	A	3051	2948	3.87
8	A	3029	2927	36.59
9	A	3028	2926	54.79
10	A	3022	2920	32.95
11	A	3019	2917	3.64
12	A	2948	2849	50.75
13	A	1532	1481	8.08
14	A	1528	1477	7.17
15	A	1518	1467	8.26
16	A	1515	1464	7.22
17	A	1497	1446	4.27
18	A	1486	1435	0.55
19	A	1444	1396	7.50
20	A	1424	1376	3.81
21	A	1420	1372	5.66
22	A	1405	1358	12.17
23	A	1381	1335	0.55
24	A	1345	1299	14.78
25	A	1322	1277	1.90
26	A	1296	1253	7.10
27	A	1266	1223	31.96
28	A	1171	1131	20.89
29	A	1155	1116	3.28
30	A	1098	1061	12.20
31	A	1060	1024	22.29
32	A	1047	1011	4.69
33	A	1026	991	0.05
34	A	973	940	55.54
35	A	931	900	9.42
36	A	866	837	4.15
37	A	781	754	1.97
38	A	773	747	0.18
39	A	498	481	3.14
40	A	475	459	8.97
41	A	396	382	4.56
42	A	310	300	31.82
43	A	304	294	74.09
44	A	240	232	30.53
45	A	217	210	2.95
46	A	189	183	0.09
47	A	106	103	1.03
48	A	92	88	0.06

Unscaled Zero Point Vibrational Energy (zpe) 36209.8 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 34989.5 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/6-311G*

A	B	C
0.24732	0.06279	0.05458

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	0.022	0.217
C2	-1.283	-0.676	-0.256
C3	1.261	-0.730	-0.200
C4	-2.566	-0.019	0.255
C5	2.556	-0.033	0.223
O6	-0.039	1.344	-0.335
H7	-0.031	0.089	1.318
H8	-1.243	-1.725	0.060
H9	-1.277	-0.679	-1.352
H10	1.249	-0.855	-1.288
H11	1.228	-1.735	0.236
H12	-3.452	-0.528	-0.134
H13	-2.621	-0.050	1.348
H14	-2.612	1.026	-0.053
H15	3.433	-0.629	-0.042
H16	2.671	0.936	-0.271
H17	2.590	0.132	1.306
H18	0.624	1.879	0.114

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5264	1.5341	2.5565	2.5669	1.4332	1.1033	2.1437	2.1351	2.1491	2.1497	3.5035	2.8468	2.8022	3.5136	2.8743	2.8209	1.9651
C2	1.5264		2.5447	1.5293	3.9217	2.3738	2.1511	1.0960	1.0963	2.7395	2.7690	2.1781	2.1811	2.1694	4.7208	4.2697	4.2530	3.2094
C3	1.5341	2.5447		3.9186	1.5306	2.4513	2.1549	2.7070	2.7880	1.0959	1.0966	4.7179	4.2344	4.2550	2.1803	2.1838	2.1855	2.7037
C4	2.5565	1.5293	3.9186		5.1223	2.9315	2.7506	2.1669	2.1628	4.1988	4.1640	1.0935	1.0951	1.0910	6.0371	5.3492	5.2639	3.7147
C5	2.5669	3.9217	1.5306	5.1223		2.9903	2.8122	4.1622	4.1947	2.1615	2.1595	6.0395	5.2984	5.2830	1.0928	1.0940	1.0957	2.7205
O6	1.4332	2.3738	2.4513	2.9315	2.9903		2.0754	3.3204	2.5812	2.7211	3.3787	3.8987	3.3831	2.6082	4.0041	2.7410	3.3271	0.9627
H7	1.1033	2.1511	2.1549	2.7506	2.8122	2.0754		2.5178	3.0448	3.0532	2.4668	3.7671	2.5939	3.0689	3.7903	3.2473	2.6215	2.2544
H8	2.1437	1.0960	2.7070	2.1669	4.1622	3.3204	2.5178		1.7577	2.9636	2.4774	2.5197	2.5226	3.0748	4.8040	4.7445	4.4375	4.0590
H9	2.1351	1.0963	2.7880	2.1628	4.1947	2.5812	3.0448	1.7577		2.5327	3.1487	2.4975	3.0812	2.5252	4.8895	4.4007	4.7621	3.5084
H10	2.1491	2.7395	1.0959	4.1988	2.1615	2.7211	3.0532	2.9636	2.5327		1.7603	4.8515	4.7514	4.4688	2.5255	2.5036	3.0831	3.1360
H11	2.1497	2.7690	1.0966	4.1640	2.1595	3.3787	2.4668	2.4774	3.1487	1.7603		4.8475	4.3470	4.7389	2.4828	3.0785	2.5473	3.6667
H12	3.5035	2.1781	4.7179	1.0935	6.0395	3.8987	3.7671	2.5197	2.4975	4.8515	4.8475		1.7651	1.7690	6.8867	6.2974	6.2462	4.7406
H13	2.8468	2.1811	4.2344	1.0951	5.2984	3.3831	2.5939	2.5226	3.0812	4.7514	4.3470	1.7651		1.7668	6.2389	5.6216	5.2144	3.9717
H14	2.8022	2.1694	4.2550	1.0910	5.2830	2.6082	3.0689	3.0748	2.5252	4.4688	4.7389	1.7690	1.7668		6.2677	5.2883	5.4503	3.3507
H15	3.5136	4.7208	2.1803	6.0371	1.0928	4.0041	3.7903	4.8040	4.8895	2.5255	2.4828	6.8867	6.2389	6.2677		1.7559	1.7627	3.7690
H16	2.8743	4.2697	2.1838	5.3492	1.0940	2.7410	3.2473	4.7445	4.4007	2.5036	3.0785	6.2974	5.6216	5.2883	1.7559		1.7720	2.2864
H17	2.8209	4.2530	2.1855	5.2639	1.0957	3.3271	2.6215	4.4375	4.7621	3.0831	2.5473	6.2462	5.2144	5.4503	1.7627	1.7720		2.8870
H18	1.9651	3.2094	2.7037	3.7147	2.7205	0.9627	2.2544	4.0590	3.5084	3.1360	3.6667	4.7406	3.9717	3.3507	3.7690	2.2864	2.8870

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	113.574	C1	C2	H8	108.549
C1	C2	H9	107.870	C1	C3	C5	113.767
C1	C3	H10	108.451	C1	C3	H11	108.454
C1	O6	H18	108.615	C2	C1	C3	112.497
C2	C1	O6	106.617	C2	C1	H7	108.706
C2	C4	H12	111.202	C2	C4	H13	111.346
C2	C4	H14	110.653	C3	C1	O6	111.355
C3	C1	H7	108.470	C3	C5	H15	111.327
C3	C5	H16	111.539	C3	C5	H17	111.574
C4	C2	H8	110.162	C4	C2	H9	109.827
C5	C3	H10	109.655	C5	C3	H11	109.459
O6	C1	H7	109.120	H8	C2	H9	106.597
H10	C3	H11	106.815	H12	C4	H13	107.507
H12	C4	H14	108.149	H13	C4	H14	107.833
H15	C5	H16	106.824	H15	C5	H17	107.302
H16	C5	H17	108.039

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.005
2	C	-0.395
3	C	-0.372
4	C	-0.617
5	C	-0.649
6	O	-0.570
7	H	0.172
8	H	0.196
9	H	0.206
10	H	0.204
11	H	0.195
12	H	0.203
13	H	0.194
14	H	0.225
15	H	0.217
16	H	0.199
17	H	0.202
18	H	0.385

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

	x	y	z	Total
	1.114	-0.447	1.055	1.598
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.410	2.118	0.284
y	2.118	-39.608	1.660
z	0.284	1.660	-40.736

Traceless
	x	y	z
x	-0.239	2.118	0.284
y	2.118	0.965	1.660
z	0.284	1.660	-0.727

Polar
3z²-r²	-1.454
x²-y²	-0.803
xy	2.118
xz	0.284
yz	1.660

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

	x	y	z
x	10.701	0.132	0.060
y	0.132	8.710	0.144
z	0.060	0.144	8.280

<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/6-311G*

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/6-311G*

States and conformations

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