CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-272.941789
Energy at 298.15K	-272.955151
Nuclear repulsion energy	258.784162

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3828	3685	10.60
2	A	3132	3015	30.50
3	A	3109	2993	36.30
4	A	3103	2987	75.43
5	A	3099	2984	49.99
6	A	3076	2961	19.52
7	A	3067	2952	1.97
8	A	3038	2925	22.95
9	A	3038	2924	66.38
10	A	3030	2917	25.85
11	A	3029	2916	11.88
12	A	2955	2845	52.66
13	A	1527	1470	9.06
14	A	1522	1465	8.02
15	A	1512	1456	8.90
16	A	1509	1453	8.29
17	A	1489	1434	5.52
18	A	1478	1423	0.94
19	A	1446	1392	8.30
20	A	1419	1366	2.73
21	A	1412	1360	8.09
22	A	1404	1352	14.19
23	A	1373	1322	0.29
24	A	1342	1292	16.25
25	A	1315	1266	1.09
26	A	1291	1243	8.69
27	A	1263	1216	28.34
28	A	1176	1132	25.80
29	A	1158	1114	3.06
30	A	1102	1061	9.48
31	A	1075	1035	25.10
32	A	1046	1007	3.57
33	A	1030	992	0.67
34	A	984	947	54.04
35	A	941	906	10.00
36	A	866	834	4.81
37	A	781	752	1.97
38	A	769	740	0.22
39	A	497	479	3.24
40	A	474	456	9.46
41	A	397	382	4.84
42	A	310	298	85.22
43	A	305	294	22.88
44	A	240	231	30.65
45	A	216	208	3.12
46	A	186	179	0.07
47	A	106	102	1.02
48	A	92	89	0.06

Unscaled Zero Point Vibrational Energy (zpe) 36278.5 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 34925.3 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 B3PW91/6-311G*

A	B	C
0.24879	0.06326	0.05499

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	0.024	0.215
C2	-1.278	-0.674	-0.255
C3	1.255	-0.728	-0.198
C4	-2.556	-0.018	0.253
C5	2.545	-0.033	0.222
O6	-0.037	1.340	-0.332
H7	-0.032	0.089	1.318
H8	-1.237	-1.722	0.062
H9	-1.272	-0.678	-1.352
H10	1.242	-0.857	-1.287
H11	1.221	-1.733	0.240
H12	-3.444	-0.526	-0.135
H13	-2.612	-0.048	1.347
H14	-2.601	1.028	-0.055
H15	3.423	-0.634	-0.031
H16	2.667	0.931	-0.282
H17	2.574	0.144	1.304
H18	0.637	1.865	0.107

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5214	1.5290	2.5465	2.5565	1.4255	1.1045	2.1397	2.1304	2.1451	2.1456	3.4949	2.8383	2.7916	3.5043	2.8707	2.8069	1.9546
C2	1.5214		2.5344	1.5235	3.9062	2.3660	2.1463	1.0965	1.0969	2.7295	2.7589	2.1741	2.1764	2.1645	4.7065	4.2593	4.2353	3.2003
C3	1.5290	2.5344		3.9031	1.5249	2.4421	2.1502	2.6961	2.7779	1.0965	1.0971	4.7038	4.2198	4.2396	2.1762	2.1802	2.1809	2.6831
C4	2.5465	1.5235	3.9031		5.1018	2.9209	2.7413	2.1633	2.1591	4.1836	4.1481	1.0939	1.0954	1.0916	6.0174	5.3361	5.2393	3.7100
C5	2.5565	3.9062	1.5249	5.1018		2.9771	2.8036	4.1461	4.1789	2.1579	2.1557	6.0203	5.2790	5.2620	1.0932	1.0946	1.0962	2.6940
O6	1.4255	2.3660	2.4421	2.9209	2.9771		2.0707	3.3123	2.5753	2.7152	3.3694	3.8887	3.3729	2.5973	3.9948	2.7361	3.3056	0.9611
H7	1.1045	2.1463	2.1502	2.7413	2.8036	2.0707		2.5119	3.0414	3.0502	2.4602	3.7588	2.5838	3.0601	3.7790	3.2493	2.6071	2.2513
H8	2.1397	1.0965	2.6961	2.1633	4.1461	3.3123	2.5119		1.7582	2.9526	2.4645	2.5179	2.5186	3.0721	4.7866	4.7334	4.4219	4.0477
H9	2.1304	1.0969	2.7779	2.1591	4.1789	2.5753	3.0414	1.7582		2.5207	3.1397	2.4944	3.0785	2.5218	4.8768	4.3871	4.7451	3.4980
H10	2.1451	2.7295	1.0965	4.1836	2.1579	2.7152	3.0502	2.9526	2.5207		1.7608	4.8367	4.7379	4.4541	2.5265	2.4973	3.0804	3.1172
H11	2.1456	2.7589	1.0971	4.1481	2.1557	3.3694	2.4602	2.4645	3.1397	1.7608		4.8329	4.3309	4.7240	2.4763	3.0762	2.5473	3.6477
H12	3.4949	2.1741	4.7038	1.0939	6.0203	3.8887	3.7588	2.5179	2.4944	4.8367	4.8329		1.7654	1.7694	6.8684	6.2842	6.2238	4.7357
H13	2.8383	2.1764	4.2198	1.0954	5.2790	3.3729	2.5838	2.5186	3.0785	4.7379	4.3309	1.7654		1.7673	6.2182	5.6115	5.1902	3.9693
H14	2.7916	2.1645	4.2396	1.0916	5.2620	2.5973	3.0601	3.0721	2.5218	4.4541	4.7240	1.7694	1.7673		6.2489	5.2743	5.4230	3.3483
H15	3.5043	4.7065	2.1762	6.0174	1.0932	3.9948	3.7790	4.7866	4.8768	2.5265	2.4763	6.8684	6.2182	6.2489		1.7554	1.7629	3.7449
H16	2.8707	4.2593	2.1802	5.3361	1.0946	2.7361	3.2493	4.7334	4.3871	2.4973	3.0762	6.2842	5.6115	5.2743	1.7554		1.7729	2.2688
H17	2.8069	4.2353	2.1809	5.2393	1.0962	3.3056	2.6071	4.4219	4.7451	3.0804	2.5473	6.2238	5.1902	5.4230	1.7629	1.7729		2.8543
H18	1.9546	3.2003	2.6831	3.7100	2.6940	0.9611	2.2513	4.0477	3.4980	3.1172	3.6477	4.7357	3.9693	3.3483	3.7449	2.2688	2.8543

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	113.503	C1	C2	H8	108.551
C1	C2	H9	107.812	C1	C3	C5	113.674
C1	C3	H10	108.447	C1	C3	H11	108.459
C1	O6	H18	108.392	C2	C1	C3	112.371
C2	C1	O6	106.766	C2	C1	H7	108.598
C2	C4	H12	111.268	C2	C4	H13	111.358
C2	C4	H14	110.637	C3	C1	O6	111.448
C3	C1	H7	108.388	C3	C5	H15	111.381
C3	C5	H16	111.620	C3	C5	H17	111.580
C4	C2	H8	110.249	C4	C2	H9	109.899
C5	C3	H10	109.724	C5	C3	H11	109.522
O6	C1	H7	109.197	H8	C2	H9	106.564
H10	C3	H11	106.777	H12	C4	H13	107.492
H12	C4	H14	108.114	H13	C4	H14	107.818
H15	C5	H16	106.710	H15	C5	H17	107.254
H16	C5	H17	108.048

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.023
2	C	-0.431
3	C	-0.406
4	C	-0.655
5	C	-0.691
6	O	-0.572
7	H	0.187
8	H	0.212
9	H	0.222
10	H	0.220
11	H	0.212
12	H	0.217
13	H	0.209
14	H	0.241
15	H	0.232
16	H	0.215
17	H	0.217
18	H	0.394

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

	x	y	z	Total
	1.144	-0.452	1.038	1.610
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.774	2.153	0.280
y	2.153	-39.142	1.622
z	0.280	1.622	-40.272

Traceless
	x	y	z
x	-0.067	2.153	0.280
y	2.153	0.881	1.622
z	0.280	1.622	-0.814

Polar
3z²-r²	-1.627
x²-y²	-0.632
xy	2.153
xz	0.280
yz	1.622

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

	x	y	z
x	10.627	0.128	0.057
y	0.128	8.630	0.144
z	0.057	0.144	8.222

<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: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

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