CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-272.910921
Energy at 298.15K	-272.924212
Nuclear repulsion energy	258.722053

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 B3PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3869	3720	17.49
2	A	3144	3022	21.63
3	A	3122	3001	26.39
4	A	3117	2997	44.85
5	A	3111	2991	45.07
6	A	3085	2966	20.03
7	A	3077	2958	0.79
8	A	3044	2927	31.59
9	A	3041	2924	44.28
10	A	3035	2918	27.38
11	A	3034	2916	0.59
12	A	2945	2831	48.98
13	A	1505	1447	5.75
14	A	1503	1445	4.96
15	A	1493	1435	6.31
16	A	1489	1432	5.01
17	A	1474	1417	2.23
18	A	1463	1406	0.75
19	A	1434	1379	8.31
20	A	1403	1349	2.07
21	A	1395	1341	4.20
22	A	1392	1339	12.05
23	A	1362	1309	0.26
24	A	1326	1275	16.87
25	A	1303	1253	3.30
26	A	1279	1230	8.88
27	A	1254	1206	24.63
28	A	1173	1128	26.92
29	A	1157	1113	3.20
30	A	1096	1054	6.27
31	A	1072	1031	23.14
32	A	1036	996	2.79
33	A	1023	983	1.13
34	A	982	944	47.22
35	A	936	900	8.94
36	A	860	827	4.23
37	A	777	747	1.63
38	A	763	734	0.29
39	A	492	473	2.70
40	A	472	454	7.47
41	A	394	379	2.46
42	A	305	293	2.10
43	A	288	277	73.64
44	A	232	223	30.77
45	A	211	203	6.51
46	A	185	178	0.45
47	A	106	102	1.45
48	A	91	88	0.03

Unscaled Zero Point Vibrational Energy (zpe) 36176.3 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 34779.9 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 B3PW91/6-31G(2df,p)

A	B	C
0.24855	0.06319	0.05496

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	0.029	0.213
C2	-1.277	-0.679	-0.251
C3	1.257	-0.720	-0.211
C4	-2.556	-0.020	0.255
C5	2.549	-0.037	0.231
O6	-0.049	1.342	-0.330
H7	-0.026	0.084	1.318
H8	-1.231	-1.724	0.081
H9	-1.272	-0.696	-1.348
H10	1.248	-0.826	-1.303
H11	1.216	-1.733	0.207
H12	-3.444	-0.534	-0.128
H13	-2.607	-0.041	1.349
H14	-2.601	1.024	-0.063
H15	3.426	-0.624	-0.054
H16	2.661	0.949	-0.235
H17	2.580	0.096	1.319
H18	0.654	1.852	0.078

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	1.5307	2.5483	2.5583	1.4211	1.1060	2.1408	2.1353	2.1471	2.1465	3.4974	2.8363	2.7898	3.5069	2.8591	2.8160	1.9442
C2	1.5244		2.5342	1.5254	3.9085	2.3659	2.1463	1.0968	1.0976	2.7391	2.7451	2.1754	2.1763	2.1655	4.7072	4.2609	4.2353	3.2002
C3	1.5307	2.5342		3.9048	1.5264	2.4428	2.1514	2.6985	2.7733	1.0973	1.0975	4.7051	4.2218	4.2359	2.1769	2.1808	2.1810	2.6568
C4	2.5483	1.5254	3.9048		5.1050	2.9131	2.7469	2.1653	2.1617	4.1890	4.1435	1.0944	1.0961	1.0928	6.0209	5.3291	5.2469	3.7209
C5	2.5583	3.9085	1.5264	5.1050		2.9932	2.7969	4.1415	4.1865	2.1605	2.1575	6.0236	5.2752	5.2654	1.0941	1.0958	1.0966	2.6790
O6	1.4211	2.3659	2.4428	2.9131	2.9932		2.0731	3.3109	2.5854	2.7065	3.3681	3.8842	3.3580	2.5855	4.0019	2.7394	3.3438	0.9597
H7	1.1060	2.1463	2.1514	2.7469	2.7969	2.0731		2.5001	3.0445	3.0528	2.4655	3.7623	2.5842	3.0692	3.7815	3.2212	2.6058	2.2635
H8	2.1408	1.0968	2.6985	2.1653	4.1415	3.3109	2.5001		1.7606	2.9774	2.4503	2.5210	2.5169	3.0738	4.7867	4.7316	4.4008	4.0419
H9	2.1353	1.0976	2.7733	2.1617	4.1865	2.5854	3.0445	1.7606		2.5241	3.1128	2.4958	3.0798	2.5245	4.8740	4.4063	4.7520	3.4980
H10	2.1471	2.7391	1.0973	4.1890	2.1605	2.7065	3.0528	2.9774	2.5241		1.7626	4.8454	4.7445	4.4464	2.5190	2.5076	3.0822	3.0707
H11	2.1465	2.7451	1.0975	4.1435	2.1575	3.3681	2.4655	2.4503	3.1128	1.7626		4.8234	4.3340	4.7164	2.4863	3.0786	2.5381	3.6311
H12	3.4974	2.1754	4.7051	1.0944	6.0236	3.8842	3.7623	2.5210	2.4958	4.8454	4.8234		1.7682	1.7732	6.8709	6.2832	6.2271	4.7465
H13	2.8363	2.1763	4.2218	1.0961	5.2752	3.3580	2.5842	2.5169	3.0798	4.7445	4.3340	1.7682		1.7689	6.2214	5.5890	5.1887	3.9789
H14	2.7898	2.1655	4.2359	1.0928	5.2654	2.5855	3.0692	3.0738	2.5245	4.4464	4.7164	1.7732	1.7689		6.2481	5.2648	5.4415	3.3613
H15	3.5069	4.7072	2.1769	6.0209	1.0941	4.0019	3.7815	4.7867	4.8740	2.5190	2.4863	6.8709	6.2214	6.2481		1.7590	1.7665	3.7192
H16	2.8591	4.2609	2.1808	5.3291	1.0958	2.7394	3.2212	4.7316	4.4063	2.5076	3.0786	6.2832	5.5890	5.2648	1.7590		1.7743	2.2225
H17	2.8160	4.2353	2.1810	5.2469	1.0966	3.3438	2.6058	4.4008	4.7520	3.0822	2.5381	6.2271	5.1887	5.4415	1.7665	1.7743		2.8863
H18	1.9442	3.2002	2.6568	3.7209	2.6790	0.9597	2.2635	4.0419	3.4980	3.0707	3.6311	4.7465	3.9789	3.3613	3.7192	2.2225	2.8863

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	113.351	C1	C2	H8	108.411
C1	C2	H9	107.945	C1	C3	C5	113.618
C1	C3	H10	108.443	C1	C3	H11	108.385
C1	O6	H18	107.922	C2	C1	C3	112.095
C2	C1	O6	106.828	C2	C1	H7	108.316
C2	C4	H12	111.211	C2	C4	H13	111.178
C2	C4	H14	110.512	C3	C1	O6	111.644
C3	C1	H7	108.286	C3	C5	H15	111.276
C3	C5	H16	111.482	C3	C5	H17	111.449
C4	C2	H8	110.261	C4	C2	H9	109.927
C5	C3	H10	109.782	C5	C3	H11	109.533
O6	C1	H7	109.607	H8	C2	H9	106.701
H10	C3	H11	106.848	H12	C4	H13	107.648
H12	C4	H14	108.330	H13	C4	H14	107.827
H15	C5	H16	106.879	H15	C5	H17	107.482
H16	C5	H17	108.054

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.112
2	C	-0.222
3	C	-0.228
4	C	-0.449
5	C	-0.471
6	O	-0.458
7	H	0.083
8	H	0.118
9	H	0.129
10	H	0.129
11	H	0.120
12	H	0.132
13	H	0.130
14	H	0.158
15	H	0.145
16	H	0.135
17	H	0.137
18	H	0.301

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

	x	y	z	Total
	1.049	-0.414	0.833	1.402
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.876	1.985	0.249
y	1.985	-38.426	1.362
z	0.249	1.362	-39.364

Traceless
	x	y	z
x	0.019	1.985	0.249
y	1.985	0.694	1.362
z	0.249	1.362	-0.713

Polar
3z²-r²	-1.426
x²-y²	-0.450
xy	1.985
xz	0.249
yz	1.362

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

	x	y	z
x	10.470	0.131	0.049
y	0.131	8.416	0.090
z	0.049	0.090	7.943

<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: B3PW91/6-31G(2df,p)

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: B3PW91/6-31G(2df,p)

States and conformations

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