CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-272.755705
Energy at 298.15K	-272.769098
Nuclear repulsion energy	258.522338

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 B1B95/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3718	3545	5.24
2	A	3181	3034	21.51
3	A	3161	3014	30.08
4	A	3152	3006	61.51
5	A	3148	3002	48.46
6	A	3121	2976	16.58
7	A	3114	2970	1.71
8	A	3072	2930	25.83
9	A	3071	2929	54.12
10	A	3066	2924	5.28
11	A	3063	2921	28.65
12	A	3002	2863	46.54
13	A	1557	1485	9.57
14	A	1554	1482	8.82
15	A	1544	1473	11.07
16	A	1542	1471	7.21
17	A	1530	1459	5.51
18	A	1519	1449	0.02
19	A	1459	1392	9.93
20	A	1449	1382	10.74
21	A	1444	1377	2.18
22	A	1415	1350	8.11
23	A	1408	1342	1.43
24	A	1346	1284	6.93
25	A	1342	1280	1.45
26	A	1313	1252	2.32
27	A	1272	1213	23.90
28	A	1197	1142	18.51
29	A	1175	1121	2.48
30	A	1122	1070	8.86
31	A	1094	1044	26.37
32	A	1077	1027	8.43
33	A	1057	1008	1.09
34	A	974	929	44.32
35	A	961	916	41.43
36	A	886	845	8.30
37	A	797	760	1.58
38	A	788	752	1.32
39	A	496	473	3.65
40	A	469	447	11.51
41	A	404	386	12.48
42	A	343	327	101.73
43	A	301	287	29.26
44	A	223	213	17.18
45	A	207	197	11.51
46	A	183	175	3.82
47	A	107	103	2.29
48	A	88	84	0.33

Unscaled Zero Point Vibrational Energy (zpe) 36755.9 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 35054.1 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 B1B95/6-31G

A	B	C
0.24713	0.06355	0.05514

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

Geometric Data calculated at B1B95/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	-0.002	0.230
C2	-1.277	-0.689	-0.249
C3	1.260	-0.731	-0.205
C4	-2.546	-0.005	0.248
C5	2.541	-0.019	0.222
O6	-0.051	1.339	-0.331
H7	-0.027	0.065	1.330
H8	-1.250	-1.735	0.077
H9	-1.258	-0.693	-1.344
H10	1.237	-0.833	-1.295
H11	1.239	-1.743	0.214
H12	-3.440	-0.492	-0.150
H13	-2.607	-0.033	1.340
H14	-2.550	1.040	-0.065
H15	3.427	-0.584	-0.075
H16	2.614	0.967	-0.247
H17	2.580	0.113	1.308
H18	0.633	1.899	0.076

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5200	1.5269	2.5375	2.5501	1.4541	1.1018	2.1366	2.1253	2.1377	2.1425	3.4870	2.8257	2.7622	3.4985	2.8371	2.8068	2.0120
C2	1.5200		2.5381	1.5248	3.9053	2.3713	2.1508	1.0960	1.0954	2.7269	2.7675	2.1743	2.1738	2.1547	4.7090	4.2295	4.2364	3.2325
C3	1.5269	2.5381		3.9014	1.5266	2.4533	2.1554	2.7177	2.7641	1.0952	1.0959	4.7069	4.2228	4.2039	2.1762	2.1724	2.1782	2.7180
C4	2.5375	1.5248	3.9014		5.0875	2.8928	2.7432	2.1685	2.1604	4.1688	4.1657	1.0927	1.0946	1.0909	6.0103	5.2749	5.2362	3.7095
C5	2.5501	3.9053	1.5266	5.0875		2.9777	2.7979	4.1635	4.1642	2.1601	2.1608	6.0116	5.2685	5.2079	1.0921	1.0941	1.0950	2.7092
O6	1.4541	2.3713	2.4533	2.8928	2.9777		2.0931	3.3243	2.5714	2.7030	3.3855	3.8565	3.3482	2.5309	3.9823	2.6925	3.3332	0.9723
H7	1.1018	2.1508	2.1554	2.7432	2.7979	2.0931		2.5107	3.0401	3.0487	2.4734	3.7620	2.5826	3.0437	3.7849	3.2057	2.6072	2.3175
H8	2.1366	1.0960	2.7177	2.1685	4.1635	3.3243	2.5107		1.7628	2.9798	2.4926	2.5292	2.5168	3.0677	4.8189	4.7261	4.4266	4.0920
H9	2.1253	1.0954	2.7641	2.1604	4.1642	2.5714	3.0401	1.7628		2.4992	3.1255	2.4961	3.0762	2.5115	4.8554	4.3538	4.7345	3.5080
H10	2.1377	2.7269	1.0952	4.1688	2.1601	2.7030	3.0487	2.9798	2.4992		1.7626	4.8275	4.7290	4.4001	2.5198	2.4975	3.0786	3.1155
H11	2.1425	2.7675	1.0959	4.1657	2.1608	3.3855	2.4734	2.4926	3.1255	1.7626		4.8578	4.3577	4.7099	2.4933	3.0741	2.5379	3.6948
H12	3.4870	2.1743	4.7069	1.0927	6.0116	3.8565	3.7620	2.5292	2.4961	4.8275	4.8578		1.7676	1.7736	6.8688	6.2289	6.2238	4.7280
H13	2.8257	2.1738	4.2228	1.0946	5.2685	3.3482	2.5826	2.5168	3.0762	4.7290	4.3577	1.7676		1.7693	6.2229	5.5487	5.1895	3.9786
H14	2.7622	2.1547	4.2039	1.0909	5.2079	2.5309	3.0437	3.0677	2.5115	4.4001	4.7099	1.7736	1.7693		6.1939	5.1682	5.3910	3.2995
H15	3.4985	4.7090	2.1762	6.0103	1.0921	3.9823	3.7849	4.8189	4.8554	2.5198	2.4933	6.8688	6.2229	6.1939		1.7591	1.7656	3.7409
H16	2.8371	4.2295	2.1724	5.2749	1.0941	2.6925	3.2057	4.7261	4.3538	2.4975	3.0741	6.2289	5.5487	5.1682	1.7591		1.7746	2.2135
H17	2.8068	4.2364	2.1782	5.2362	1.0950	3.3332	2.6072	4.4266	4.7345	3.0786	2.5379	6.2238	5.1895	5.3910	1.7656	1.7746		2.9155
H18	2.0120	3.2325	2.7180	3.7095	2.7092	0.9723	2.3175	4.0920	3.5080	3.1155	3.6948	4.7280	3.9786	3.2995	3.7409	2.2135	2.9155

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	112.894	C1	C2	H8	108.433
C1	C2	H9	107.590	C1	C3	C5	113.261
C1	C3	H10	108.099	C1	C3	H11	108.432
C1	O6	H18	110.455	C2	C1	C3	112.818
C2	C1	O6	105.727	C2	C1	H7	109.197
C2	C4	H12	111.269	C2	C4	H13	111.107
C2	C4	H14	109.812	C3	C1	O6	110.745
C3	C1	H7	109.084	C3	C5	H15	111.320
C3	C5	H16	110.905	C3	C5	H17	111.312
C4	C2	H8	110.607	C4	C2	H9	109.996
C5	C3	H10	109.861	C5	C3	H11	109.873
O6	C1	H7	109.177	H8	C2	H9	107.107
H10	C3	H11	107.111	H12	C4	H13	107.820
H12	C4	H14	108.633	H13	C4	H14	108.101
H15	C5	H16	107.152	H15	C5	H17	107.659
H16	C5	H17	108.319

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.066
2	C	-0.280
3	C	-0.284
4	C	-0.463
5	C	-0.484
6	O	-0.626
7	H	0.136
8	H	0.145
9	H	0.165
10	H	0.165
11	H	0.149
12	H	0.147
13	H	0.142
14	H	0.186
15	H	0.165
16	H	0.148
17	H	0.152
18	H	0.370

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

	x	y	z	Total
	1.313	-0.583	1.159	1.846
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.741	2.321	0.163
y	2.321	-38.736	1.909
z	0.163	1.909	-39.986

Traceless
	x	y	z
x	0.620	2.321	0.163
y	2.321	0.627	1.909
z	0.163	1.909	-1.247

Polar
3z²-r²	-2.494
x²-y²	-0.005
xy	2.321
xz	0.163
yz	1.909

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

	x	y	z
x	9.548	0.194	0.108
y	0.194	8.044	0.019
z	0.108	0.019	7.539

<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: B1B95/6-31G

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: B1B95/6-31G

States and conformations

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