CCCBDB calculation results Page

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

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-271.337580
Energy at 298.15K	-271.351107
Nuclear repulsion energy	259.274878

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3568	3413	2.08
2	A	3185	3047	13.25
3	A	3160	3023	27.82
4	A	3153	3016	68.70
5	A	3150	3014	10.56
6	A	3132	2996	6.16
7	A	3125	2989	2.00
8	A	3088	2954	34.71
9	A	3083	2949	3.38
10	A	3078	2944	25.76
11	A	3070	2937	20.14
12	A	3013	2883	36.49
13	A	1584	1515	10.62
14	A	1580	1512	9.00
15	A	1565	1497	12.61
16	A	1563	1496	5.06
17	A	1537	1470	8.77
18	A	1526	1460	0.41
19	A	1460	1397	13.13
20	A	1450	1387	19.55
21	A	1430	1368	3.55
22	A	1409	1348	9.90
23	A	1401	1341	0.44
24	A	1362	1303	7.14
25	A	1342	1284	0.72
26	A	1323	1266	1.00
27	A	1276	1221	20.96
28	A	1188	1136	16.15
29	A	1166	1115	1.79
30	A	1116	1068	10.79
31	A	1080	1033	14.98
32	A	1060	1014	22.40
33	A	1041	996	1.04
34	A	974	931	50.13
35	A	950	909	21.98
36	A	884	846	7.73
37	A	800	765	3.01
38	A	791	756	1.05
39	A	495	474	2.49
40	A	450	430	12.74
41	A	416	398	14.91
42	A	362	346	22.69
43	A	303	290	29.07
44	A	258	247	6.62
45	A	217	208	48.82
46	A	183	176	28.72
47	A	128	123	1.20
48	A	92	88	2.75

Unscaled Zero Point Vibrational Energy (zpe) 36781.6 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 35189.0 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 B1B95/3-21G

A	B	C
0.24939	0.06466	0.05592

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

Geometric Data calculated at B1B95/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	-0.031	0.260
C2	-1.275	-0.724	-0.230
C3	1.264	-0.765	-0.170
C4	-2.522	0.045	0.217
C5	2.520	0.039	0.182
O6	-0.050	1.299	-0.343
H7	-0.034	0.039	1.358
H8	-1.288	-1.754	0.138
H9	-1.227	-0.749	-1.323
H10	1.216	-0.913	-1.253
H11	1.287	-1.748	0.311
H12	-3.430	-0.369	-0.229
H13	-2.626	0.012	1.306
H14	-2.404	1.084	-0.093
H15	3.427	-0.476	-0.140
H16	2.479	1.006	-0.325
H17	2.587	0.206	1.262
H18	0.548	1.888	0.177

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5244	1.5301	2.5157	2.5301	1.4610	1.1006	2.1497	2.1230	2.1372	2.1511	3.4728	2.8194	2.6660	3.4872	2.7575	2.7916	1.9995
C2	1.5244		2.5392	1.5318	3.8921	2.3669	2.1545	1.0943	1.0945	2.6994	2.8110	2.1840	2.1740	2.1355	4.7094	4.1341	4.2426	3.2105
C3	1.5301	2.5392		3.8908	1.5325	2.4529	2.1604	2.7534	2.7440	1.0943	1.0944	4.7102	4.2323	4.1079	2.1833	2.1535	2.1786	2.7695
C4	2.5157	1.5318	3.8908		5.0423	2.8280	2.7374	2.1833	2.1635	4.1296	4.2109	1.0923	1.0944	1.0905	5.9831	5.1217	5.2173	3.5815
C5	2.5301	3.8921	1.5325	5.0423		2.9104	2.8117	4.2086	4.1137	2.1606	2.1746	5.9776	5.2672	5.0411	1.0919	1.0930	1.0950	2.7031
O6	1.4610	2.3669	2.4529	2.8280	2.9104		2.1173	3.3292	2.5571	2.7066	3.3910	3.7703	3.3180	2.3768	3.9098	2.5465	3.2751	0.9877
H7	1.1006	2.1545	2.1604	2.7374	2.8117	2.1173		2.5049	3.0384	3.0480	2.4569	3.7702	2.5925	2.9686	3.8068	3.1758	2.6279	2.2701
H8	2.1497	1.0943	2.7534	2.1833	4.2086	3.3292	2.5049		1.7744	2.9851	2.5800	2.5772	2.5051	3.0582	4.8930	4.6925	4.4850	4.0786
H9	2.1230	1.0945	2.7440	2.1635	4.1137	2.5571	3.0384	1.7744		2.4489	3.1594	2.4890	3.0740	2.5020	4.8098	4.2199	4.7050	3.5148
H10	2.1372	2.6994	1.0943	4.1296	2.1606	2.7066	3.0480	2.9851	2.4489		1.7741	4.7882	4.7082	4.2941	2.5144	2.4779	3.0759	3.2152
H11	2.1511	2.8110	1.0944	4.2109	2.1746	3.3910	2.4569	2.5800	3.1594	1.7741		4.9433	4.4045	4.6693	2.5304	3.0674	2.5326	3.7125
H12	3.4728	2.1840	4.7102	1.0923	5.9776	3.7703	3.7702	2.5772	2.4890	4.7882	4.9433		1.7739	1.7834	6.8584	6.0674	6.2249	4.5914
H13	2.8194	2.1740	4.2323	1.0944	5.2672	3.3180	2.5925	2.5051	3.0740	4.7082	4.4045	1.7739		1.7757	6.2428	5.4507	5.2164	3.8559
H14	2.6660	2.1355	4.1079	1.0905	5.0411	2.3768	2.9686	3.0582	2.5020	4.2941	4.6693	1.7834	1.7757		6.0366	4.8894	5.2454	3.0717
H15	3.4872	4.7094	2.1833	5.9831	1.0919	3.9098	3.8068	4.8930	4.8098	2.5144	2.5304	6.8584	6.2428	6.0366		1.7690	1.7714	3.7387
H16	2.7575	4.1341	2.1535	5.1217	1.0930	2.5465	3.1758	4.6925	4.2199	2.4779	3.0674	6.0674	5.4507	4.8894	1.7690		1.7810	2.1814
H17	2.7916	4.2426	2.1786	5.2173	1.0950	3.2751	2.6279	4.4850	4.7050	3.0759	2.5326	6.2249	5.2164	5.2454	1.7714	1.7810		2.8570
H18	1.9995	3.2105	2.7695	3.5815	2.7031	0.9877	2.2701	4.0786	3.5148	3.2152	3.7125	4.5914	3.8559	3.0717	3.7387	2.1814	2.8570

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	110.801	C1	C2	H8	109.244
C1	C2	H9	107.169	C1	C3	C5	111.401
C1	C3	H10	107.892	C1	C3	H11	108.966
C1	O6	H18	107.921	C2	C1	C3	112.460
C2	C1	O6	104.881	C2	C1	H7	109.257
C2	C4	H12	111.569	C2	C4	H13	110.642
C2	C4	H14	107.862	C3	C1	O6	110.157
C3	C1	H7	109.323	C3	C5	H15	111.485
C3	C5	H16	109.066	C3	C5	H17	110.923
C4	C2	H8	111.387	C4	C2	H9	109.804
C5	C3	H10	109.541	C5	C3	H11	110.647
O6	C1	H7	110.703	H8	C2	H9	108.312
H10	C3	H11	108.303	H12	C4	H13	108.429
H12	C4	H14	109.578	H13	C4	H14	108.719
H15	C5	H16	108.123	H15	C5	H17	108.193
H16	C5	H17	108.978

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.001
2	C	-0.419
3	C	-0.424
4	C	-0.608
5	C	-0.621
6	O	-0.561
7	H	0.190
8	H	0.202
9	H	0.223
10	H	0.222
11	H	0.203
12	H	0.200
13	H	0.193
14	H	0.232
15	H	0.215
16	H	0.201
17	H	0.199
18	H	0.351

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

	x	y	z	Total
	1.074	-0.261	1.220	1.646
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.444	1.881	0.249
y	1.881	-38.269	1.996
z	0.249	1.996	-39.658

Traceless
	x	y	z
x	-0.481	1.881	0.249
y	1.881	1.282	1.996
z	0.249	1.996	-0.801

Polar
3z²-r²	-1.602
x²-y²	-1.176
xy	1.881
xz	0.249
yz	1.996

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

	x	y	z
x	9.223	0.203	0.115
y	0.203	7.676	0.079
z	0.115	0.079	7.185

<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: B1B95/3-21G

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: B1B95/3-21G

States and conformations

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