CCCBDB calculation results Page

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

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-272.916604
Energy at 298.15K	-272.929817
HF Energy	-272.916604
Nuclear repulsion energy	257.582599

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3773	3724	13.48
2	A	3061	3021	30.54
3	A	3039	2999	37.93
4	A	3034	2995	61.14
5	A	3028	2989	59.65
6	A	3005	2966	18.26
7	A	2996	2957	1.18
8	A	2972	2933	41.97
9	A	2969	2930	54.06
10	A	2964	2925	33.89
11	A	2960	2922	1.24
12	A	2880	2842	49.22
13	A	1485	1466	6.74
14	A	1480	1461	5.59
15	A	1471	1452	6.37
16	A	1469	1450	5.74
17	A	1453	1434	3.12
18	A	1442	1423	0.30
19	A	1395	1377	9.12
20	A	1383	1365	3.42
21	A	1378	1360	0.95
22	A	1356	1339	9.80
23	A	1342	1325	0.62
24	A	1300	1283	9.24
25	A	1286	1269	3.56
26	A	1259	1243	8.41
27	A	1230	1214	28.37
28	A	1141	1126	11.90
29	A	1124	1110	7.81
30	A	1066	1052	8.89
31	A	1032	1019	15.87
32	A	1018	1005	3.24
33	A	1002	989	0.16
34	A	940	927	62.37
35	A	906	894	11.00
36	A	845	834	3.66
37	A	758	749	2.12
38	A	755	745	0.55
39	A	486	480	3.28
40	A	468	462	6.04
41	A	389	384	1.40
42	A	308	304	2.50
43	A	280	277	79.32
44	A	236	233	23.92
45	A	209	206	0.99
46	A	189	186	0.15
47	A	99	98	1.18
48	A	89	87	0.27

Unscaled Zero Point Vibrational Energy (zpe) 35374.4 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 34914.6 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 B97D3/6-311+G(3df,2p)

A	B	C
0.24343	0.06265	0.05447

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	0.033	0.204
C2	-1.280	-0.671	-0.264
C3	1.260	-0.709	-0.236
C4	-2.567	-0.040	0.272
C5	2.557	-0.060	0.253
O6	-0.052	1.372	-0.322
H7	-0.019	0.083	1.308
H8	-1.219	-1.721	0.050
H9	-1.286	-0.670	-1.362
H10	1.261	-0.774	-1.332
H11	1.200	-1.737	0.146
H12	-3.448	-0.587	-0.079
H13	-2.582	-0.051	1.368
H14	-2.658	0.999	-0.055
H15	3.429	-0.657	-0.031
H16	2.702	0.937	-0.178
H17	2.563	0.038	1.346
H18	0.707	1.855	0.023

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5270	1.5334	2.5605	2.5676	1.4395	1.1057	2.1366	2.1397	2.1496	2.1434	3.5066	2.8258	2.8322	3.5141	2.8831	2.8137	1.9663
C2	1.5270		2.5400	1.5303	3.9198	2.3844	2.1518	1.0974	1.0978	2.7580	2.7302	2.1776	2.1781	2.1755	4.7151	4.2958	4.2268	3.2270
C3	1.5334	2.5400		3.9176	1.5311	2.4613	2.1562	2.6927	2.7840	1.0975	1.0980	4.7118	4.2148	4.2774	2.1801	2.1897	2.1820	2.6361
C4	2.5605	1.5303	3.9176		5.1241	2.9443	2.7531	2.1660	2.1688	4.2145	4.1335	1.0950	1.0965	1.0929	6.0356	5.3780	5.2421	3.7907
C5	2.5676	3.9198	1.5311	5.1241		3.0316	2.7879	4.1304	4.2135	2.1686	2.1593	6.0375	5.2586	5.3304	1.0945	1.0965	1.0968	2.6735
O6	1.4395	2.3844	2.4613	2.9443	3.0316		2.0787	3.3266	2.6022	2.7111	3.3838	3.9279	3.3583	2.6456	4.0402	2.7924	3.3765	0.9636
H7	1.1057	2.1518	2.1562	2.7531	2.7879	2.0787		2.5052	3.0499	3.0569	2.4799	3.7590	2.5666	3.1080	3.7730	3.2169	2.5835	2.3069
H8	2.1366	1.0974	2.6927	2.1660	4.1304	3.3266	2.5052		1.7619	2.9928	2.4214	2.5041	2.5267	3.0789	4.7694	4.7431	4.3682	4.0620
H9	2.1397	1.0978	2.7840	2.1688	4.2135	2.6022	3.0499	1.7619		2.5497	3.0976	2.5148	3.0843	2.5244	4.9001	4.4602	4.7595	3.5021
H10	2.1496	2.7580	1.0975	4.2145	2.1686	2.7111	3.0569	2.9928	2.5497		1.7643	4.8763	4.7518	4.4868	2.5316	2.5175	3.0864	3.0096
H11	2.1434	2.7302	1.0980	4.1335	2.1593	3.3838	2.4799	2.4214	3.0976	1.7643		4.7936	4.3176	4.7338	2.4830	3.0839	2.5393	3.6278
H12	3.5066	2.1776	4.7118	1.0950	6.0375	3.9279	3.7590	2.5041	2.5148	4.8763	4.7936		1.7699	1.7724	6.8780	6.3373	6.2096	4.8206
H13	2.8258	2.1781	4.2148	1.0965	5.2586	3.3583	2.5666	2.5267	3.0843	4.7518	4.3176	1.7699		1.7697	6.2017	5.5938	5.1461	4.0318
H14	2.8322	2.1755	4.2774	1.0929	5.3304	2.6456	3.1080	3.0789	2.5244	4.4868	4.7338	1.7724	1.7697		6.3086	5.3620	5.4906	3.4725
H15	3.5141	4.7151	2.1801	6.0356	1.0945	4.0402	3.7730	4.7694	4.9001	2.5316	2.4830	6.8780	6.2017	6.3086		1.7586	1.7687	3.7054
H16	2.8831	4.2958	2.1897	5.3780	1.0965	2.7924	3.2169	4.7431	4.4602	2.5175	3.0839	6.3373	5.5938	5.3620	1.7586		1.7748	2.2061
H17	2.8137	4.2268	2.1820	5.2421	1.0968	3.3765	2.5835	4.3682	4.7595	3.0864	2.5393	6.2096	5.1461	5.4906	1.7687	1.7748		2.9154
H18	1.9663	3.2270	2.6361	3.7907	2.6735	0.9636	2.3069	4.0620	3.5021	3.0096	3.6278	4.8206	4.0318	3.4725	3.7054	2.2061	2.9154

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	113.700	C1	C2	H8	108.085
C1	C2	H9	108.056	C1	C3	C5	113.669
C1	C3	H10	108.363	C1	C3	H11	108.293
C1	O6	H18	109.286	C2	C1	C3	111.790
C2	C1	O6	107.418	C2	C1	H7	108.200
C2	C4	H12	110.951	C2	C4	H13	110.985
C2	C4	H14	110.910	C3	C1	O6	111.833
C3	C1	H7	108.102	C3	C5	H15	111.078
C3	C5	H16	111.539	C3	C5	H17	111.225
C4	C2	H8	109.851	C4	C2	H9	110.063
C5	C3	H10	109.923	C5	C3	H11	109.340
O6	C1	H7	109.424	H8	C2	H9	106.833
H10	C3	H11	107.029	H12	C4	H13	107.691
H12	C4	H14	108.216	H13	C4	H14	107.954
H15	C5	H16	107.089	H15	C5	H17	107.571
H16	C5	H17	108.144

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.151
2	C	-0.027
3	C	-0.031
4	C	-0.483
5	C	-0.546
6	O	-0.626
7	H	0.111
8	H	0.117
9	H	0.126
10	H	0.133
11	H	0.119
12	H	0.114
13	H	0.120
14	H	0.135
15	H	0.117
16	H	0.126
17	H	0.128
18	H	0.218

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

	x	y	z	Total
	1.141	-0.712	0.804	1.567
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.765	2.158	0.217
y	2.158	-40.161	1.262
z	0.217	1.262	-40.787

Traceless
	x	y	z
x	0.709	2.158	0.217
y	2.158	0.115	1.262
z	0.217	1.262	-0.823

Polar
3z²-r²	-1.647
x²-y²	0.396
xy	2.158
xz	0.217
yz	1.262

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

	x	y	z
x	12.507	0.031	0.007
y	0.031	10.018	0.147
z	0.007	0.147	9.468

<r²> (average value of r²) Å²

<r²>	226.890
(<r²>)^1/2	15.063

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

using model chemistry: B97D3/6-311+G(3df,2p)

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: B97D3/6-311+G(3df,2p)

States and conformations

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