CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-272.882437
Energy at 298.15K	-272.895777
Nuclear repulsion energy	258.408532

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*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3798	3633	12.88
2	A	3156	3019	24.16
3	A	3133	2997	29.60
4	A	3127	2991	52.11
5	A	3121	2986	52.46
6	A	3095	2961	22.92
7	A	3088	2954	1.07
8	A	3057	2925	30.35
9	A	3053	2921	51.84
10	A	3048	2916	28.22
11	A	3046	2914	0.93
12	A	2962	2834	54.15
13	A	1538	1472	7.27
14	A	1534	1468	6.24
15	A	1525	1459	7.01
16	A	1521	1455	5.80
17	A	1506	1441	2.45
18	A	1496	1431	0.53
19	A	1455	1392	6.95
20	A	1433	1371	2.17
21	A	1426	1365	5.40
22	A	1415	1353	14.33
23	A	1383	1323	0.15
24	A	1344	1286	17.42
25	A	1322	1264	3.54
26	A	1296	1240	9.15
27	A	1269	1214	29.36
28	A	1184	1133	25.97
29	A	1168	1118	3.27
30	A	1106	1058	7.85
31	A	1080	1033	25.91
32	A	1050	1004	4.13
33	A	1034	990	0.67
34	A	992	949	50.57
35	A	943	902	9.69
36	A	870	832	5.36
37	A	786	752	1.63
38	A	774	741	0.27
39	A	497	476	2.87
40	A	477	456	9.16
41	A	397	380	3.74
42	A	310	297	42.10
43	A	304	291	55.81
44	A	238	228	28.96
45	A	215	206	3.88
46	A	187	179	0.44
47	A	107	103	1.50
48	A	93	89	0.03

Unscaled Zero Point Vibrational Energy (zpe) 36478.6 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 34899.1 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 B3PW91/6-31G*

A	B	C
0.24833	0.06304	0.05481

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	0.027	0.216
C2	-1.278	-0.680	-0.248
C3	1.258	-0.721	-0.208
C4	-2.560	-0.019	0.251
C5	2.552	-0.035	0.227
O6	-0.047	1.343	-0.330
H7	-0.026	0.085	1.321
H8	-1.235	-1.724	0.088
H9	-1.272	-0.700	-1.347
H10	1.246	-0.830	-1.301
H11	1.221	-1.735	0.214
H12	-3.446	-0.543	-0.124
H13	-2.609	-0.026	1.347
H14	-2.610	1.022	-0.081
H15	3.429	-0.626	-0.058
H16	2.663	0.948	-0.246
H17	2.587	0.103	1.315
H18	0.656	1.856	0.090

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5252	1.5319	2.5516	2.5618	1.4249	1.1064	2.1419	2.1367	2.1481	2.1492	3.5008	2.8352	2.8008	3.5105	2.8638	2.8201	1.9500
C2	1.5252		2.5372	1.5261	3.9128	2.3690	2.1483	1.0982	1.0985	2.7397	2.7525	2.1760	2.1778	2.1677	4.7115	4.2640	4.2423	3.2070
C3	1.5319	2.5372		3.9095	1.5274	2.4452	2.1539	2.7040	2.7742	1.0982	1.0987	4.7088	4.2256	4.2453	2.1780	2.1820	2.1830	2.6633
C4	2.5516	1.5261	3.9095		5.1120	2.9164	2.7525	2.1658	2.1625	4.1902	4.1529	1.0958	1.0972	1.0938	6.0278	5.3348	5.2573	3.7261
C5	2.5618	3.9128	1.5274	5.1120		2.9940	2.8033	4.1490	4.1875	2.1609	2.1582	6.0299	5.2807	5.2783	1.0953	1.0969	1.0979	2.6813
O6	1.4249	2.3690	2.4452	2.9164	2.9940		2.0754	3.3155	2.5896	2.7091	3.3730	3.8925	3.3534	2.5950	4.0044	2.7398	3.3440	0.9666
H7	1.1064	2.1483	2.1539	2.7525	2.8033	2.0754		2.5014	3.0469	3.0551	2.4688	3.7656	2.5848	3.0856	3.7877	3.2297	2.6133	2.2618
H8	2.1419	1.0982	2.7040	2.1658	4.1490	3.3155	2.5014		1.7628	2.9811	2.4601	2.5160	2.5215	3.0762	4.7941	4.7380	4.4108	4.0490
H9	2.1367	1.0985	2.7742	2.1625	4.1875	2.5896	3.0469	1.7628		2.5219	3.1179	2.4999	3.0820	2.5221	4.8746	4.4054	4.7558	3.5090
H10	2.1481	2.7397	1.0982	4.1902	2.1609	2.7091	3.0551	2.9811	2.5219		1.7647	4.8468	4.7457	4.4493	2.5200	2.5065	3.0842	3.0821
H11	2.1492	2.7525	1.0987	4.1529	2.1582	3.3730	2.4688	2.4601	3.1179	1.7647		4.8296	4.3445	4.7299	2.4852	3.0802	2.5405	3.6370
H12	3.5008	2.1760	4.7088	1.0958	6.0299	3.8925	3.7656	2.5160	2.4999	4.8468	4.8296		1.7702	1.7748	6.8763	6.2896	6.2362	4.7570
H13	2.8352	2.1778	4.2256	1.0972	5.2807	3.3534	2.5848	2.5215	3.0820	4.7457	4.3445	1.7702		1.7712	6.2280	5.5922	5.1972	3.9721
H14	2.8008	2.1677	4.2453	1.0938	5.2783	2.5950	3.0856	3.0762	2.5221	4.4493	4.7299	1.7748	1.7712		6.2604	5.2762	5.4595	3.3754
H15	3.5105	4.7115	2.1780	6.0278	1.0953	4.0044	3.7877	4.7941	4.8746	2.5200	2.4852	6.8763	6.2280	6.2604		1.7610	1.7682	3.7245
H16	2.8638	4.2640	2.1820	5.3348	1.0969	2.7398	3.2297	4.7380	4.4054	2.5065	3.0802	6.2896	5.5922	5.2762	1.7610		1.7769	2.2279
H17	2.8201	4.2423	2.1830	5.2573	1.0979	3.3440	2.6133	4.4108	4.7558	3.0842	2.5405	6.2362	5.1972	5.4595	1.7682	1.7769		2.8812
H18	1.9500	3.2070	2.6633	3.7261	2.6813	0.9666	2.2618	4.0490	3.5090	3.0821	3.6370	4.7570	3.9721	3.3754	3.7245	2.2279	2.8812

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	113.490	C1	C2	H8	108.363
C1	C2	H9	107.946	C1	C3	C5	113.726
C1	C3	H10	108.389	C1	C3	H11	108.448
C1	O6	H18	107.702	C2	C1	C3	112.187
C2	C1	O6	106.788	C2	C1	H7	108.397
C2	C4	H12	111.124	C2	C4	H13	111.177
C2	C4	H14	110.581	C3	C1	O6	111.523
C3	C1	H7	108.373	C3	C5	H15	111.229
C3	C5	H16	111.449	C3	C5	H17	111.471
C4	C2	H8	110.167	C4	C2	H9	109.895
C5	C3	H10	109.696	C5	C3	H11	109.459
O6	C1	H7	109.507	H8	C2	H9	106.730
H10	C3	H11	106.890	H12	C4	H13	107.649
H12	C4	H14	108.304	H13	C4	H14	107.874
H15	C5	H16	106.903	H15	C5	H17	107.459
H16	C5	H17	108.114

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.104
2	C	-0.310
3	C	-0.308
4	C	-0.513
5	C	-0.534
6	O	-0.635
7	H	0.128
8	H	0.155
9	H	0.168
10	H	0.168
11	H	0.155
12	H	0.162
13	H	0.157
14	H	0.191
15	H	0.177
16	H	0.162
17	H	0.164
18	H	0.406

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

	x	y	z	Total
	1.127	-0.432	0.939	1.529
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.819	2.123	0.256
y	2.123	-38.538	1.555
z	0.256	1.555	-39.624

Traceless
	x	y	z
x	0.262	2.123	0.256
y	2.123	0.683	1.555
z	0.256	1.555	-0.945

Polar
3z²-r²	-1.890
x²-y²	-0.281
xy	2.123
xz	0.256
yz	1.555

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

	x	y	z
x	9.921	0.151	0.076
y	0.151	8.120	0.053
z	0.076	0.053	7.699

<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*

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*

States and conformations

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