CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-272.842546
Energy at 298.15K	-272.855745
HF Energy	-272.842546
Nuclear repulsion energy	256.800060

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3762	3697	12.39
2	A	3084	3031	30.91
3	A	3061	3008	39.09
4	A	3054	3001	68.71
5	A	3049	2997	63.16
6	A	3026	2974	20.72
7	A	3018	2966	1.33
8	A	2985	2933	33.11
9	A	2984	2932	72.71
10	A	2976	2925	43.32
11	A	2975	2924	1.53
12	A	2898	2848	58.03
13	A	1489	1464	8.04
14	A	1485	1460	6.50
15	A	1477	1451	6.99
16	A	1474	1448	6.96
17	A	1457	1432	2.83
18	A	1447	1422	0.37
19	A	1399	1375	5.65
20	A	1388	1364	4.08
21	A	1384	1360	2.25
22	A	1362	1339	12.74
23	A	1343	1320	0.29
24	A	1300	1278	6.61
25	A	1285	1263	3.92
26	A	1260	1238	9.13
27	A	1229	1208	31.51
28	A	1143	1123	13.50
29	A	1126	1106	7.52
30	A	1066	1048	9.67
31	A	1038	1020	18.11
32	A	1020	1003	3.38
33	A	1005	988	0.20
34	A	944	928	66.31
35	A	909	893	11.64
36	A	847	833	4.46
37	A	760	747	2.15
38	A	757	743	0.64
39	A	487	479	3.46
40	A	468	460	6.61
41	A	390	383	1.80
42	A	306	301	2.70
43	A	290	285	101.19
44	A	238	234	19.97
45	A	211	207	1.15
46	A	188	185	0.16
47	A	96	95	1.58
48	A	87	86	0.11

Unscaled Zero Point Vibrational Energy (zpe) 35512.1 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 34901.3 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 B97D3/6-31+G**

A	B	C
0.24277	0.06226	0.05411

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	0.030	0.209
C2	-1.284	-0.676	-0.261
C3	1.264	-0.712	-0.232
C4	-2.575	-0.037	0.267
C5	2.567	-0.055	0.247
O6	-0.056	1.372	-0.322
H7	-0.021	0.082	1.317
H8	-1.226	-1.728	0.060
H9	-1.286	-0.679	-1.363
H10	1.262	-0.786	-1.330
H11	1.210	-1.740	0.162
H12	-3.458	-0.585	-0.089
H13	-2.596	-0.045	1.367
H14	-2.657	1.005	-0.065
H15	3.440	-0.662	-0.029
H16	2.715	0.938	-0.203
H17	2.575	0.061	1.342
H18	0.702	1.862	0.030

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5312	1.5380	2.5675	2.5780	1.4444	1.1093	2.1430	2.1457	2.1567	2.1493	3.5165	2.8355	2.8356	3.5259	2.9004	2.8219	1.9730
C2	1.5312		2.5485	1.5345	3.9339	2.3889	2.1587	1.1013	1.1015	2.7635	2.7440	2.1835	2.1847	2.1798	4.7298	4.3123	4.2433	3.2353
C3	1.5380	2.5485		3.9299	1.5358	2.4689	2.1633	2.7054	2.7906	1.1012	1.1019	4.7267	4.2312	4.2844	2.1859	2.1967	2.1892	2.6475
C4	2.5675	1.5345	3.9299		5.1423	2.9458	2.7638	2.1727	2.1745	4.2234	4.1516	1.0989	1.1004	1.0967	6.0547	5.3993	5.2620	3.7942
C5	2.5780	3.9339	1.5358	5.1423		3.0405	2.8039	4.1499	4.2230	2.1743	2.1649	6.0585	5.2833	5.3405	1.0983	1.1002	1.1008	2.6840
O6	1.4444	2.3889	2.4689	2.9458	3.0405		2.0860	3.3355	2.6085	2.7232	3.3944	3.9320	3.3632	2.6397	4.0557	2.8073	3.3781	0.9683
H7	1.1093	2.1587	2.1633	2.7638	2.8039	2.0860		2.5112	3.0595	3.0673	2.4836	3.7733	2.5785	3.1165	3.7874	3.2445	2.5964	2.3118
H8	2.1430	1.1013	2.7054	2.1727	4.1499	3.3355	2.5112		1.7690	3.0019	2.4382	2.5126	2.5335	3.0875	4.7873	4.7648	4.3923	4.0744
H9	2.1457	1.1015	2.7906	2.1745	4.2230	2.6085	3.0595	1.7690		2.5512	3.1117	2.5197	3.0936	2.5296	4.9114	4.4685	4.7724	3.5139
H10	2.1567	2.7635	1.1012	4.2234	2.1743	2.7232	3.0673	3.0019	2.5512		1.7713	4.8854	4.7658	4.4917	2.5402	2.5205	3.0958	3.0298
H11	2.1493	2.7440	1.1019	4.1516	2.1649	3.3944	2.4836	2.4382	3.1117	1.7713		4.8159	4.3374	4.7479	2.4842	3.0927	2.5494	3.6396
H12	3.5165	2.1835	4.7267	1.0989	6.0585	3.9320	3.7733	2.5126	2.5197	4.8854	4.8159		1.7769	1.7801	6.8995	6.3593	6.2347	4.8275
H13	2.8355	2.1847	4.2312	1.1004	5.2833	3.3632	2.5785	2.5335	3.0936	4.7658	4.3374	1.7769		1.7766	6.2262	5.6244	5.1722	4.0365
H14	2.8356	2.1798	4.2844	1.0967	5.3405	2.6397	3.1165	3.0875	2.5296	4.4917	4.7479	1.7801	1.7766		6.3216	5.3745	5.5002	3.4679
H15	3.5259	4.7298	2.1859	6.0547	1.0983	4.0557	3.7874	4.7873	4.9114	2.5402	2.4842	6.8995	6.2262	6.3216		1.7650	1.7750	3.7248
H16	2.9004	4.3123	2.1967	5.3993	1.1002	2.8073	3.2445	4.7648	4.4685	2.5205	3.0927	6.3593	5.6244	5.3745	1.7650		1.7820	2.2276
H17	2.8219	4.2433	2.1892	5.2620	1.1008	3.3781	2.5964	4.3923	4.7724	3.0958	2.5494	6.2347	5.1722	5.5002	1.7750	1.7820		2.9110
H18	1.9730	3.2353	2.6475	3.7942	2.6840	0.9683	2.3118	4.0744	3.5139	3.0298	3.6396	4.8275	4.0365	3.4679	3.7248	2.2276	2.9110

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	113.748	C1	C2	H8	108.096
C1	C2	H9	108.019	C1	C3	C5	113.888
C1	C3	H10	108.355	C1	C3	H11	108.245
C1	O6	H18	109.419	C2	C1	C3	111.908
C2	C1	O6	107.264	C2	C1	H7	108.172
C2	C4	H12	110.955	C2	C4	H13	111.008
C2	C4	H14	110.779	C3	C1	O6	111.863
C3	C1	H7	108.109	C3	C5	H15	111.065
C3	C5	H16	111.572	C3	C5	H17	111.235
C4	C2	H8	109.872	C4	C2	H9	109.987
C5	C3	H10	109.833	C5	C3	H11	109.242
O6	C1	H7	109.448	H8	C2	H9	106.866
H10	C3	H11	107.044	H12	C4	H13	107.708
H12	C4	H14	108.281	H13	C4	H14	107.983
H15	C5	H16	107.039	H15	C5	H17	107.551
H16	C5	H17	108.182

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.032
2	C	-0.059
3	C	-0.068
4	C	-0.662
5	C	-0.677
6	O	-0.497
7	H	0.117
8	H	0.141
9	H	0.157
10	H	0.160
11	H	0.145
12	H	0.148
13	H	0.146
14	H	0.180
15	H	0.162
16	H	0.145
17	H	0.156
18	H	0.338

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

	x	y	z	Total
	1.231	-0.738	0.892	1.690
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.725	2.319	0.215
y	2.319	-40.249	1.385
z	0.215	1.385	-40.948

Traceless
	x	y	z
x	0.873	2.319	0.215
y	2.319	0.088	1.385
z	0.215	1.385	-0.961

Polar
3z²-r²	-1.922
x²-y²	0.524
xy	2.319
xz	0.215
yz	1.385

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

	x	y	z
x	11.692	0.038	0.014
y	0.038	9.532	0.144
z	0.014	0.144	9.035

<r²> (average value of r²) Å²

<r²>	228.171
(<r²>)^1/2	15.105

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

using model chemistry: B97D3/6-31+G**

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: B97D3/6-31+G**

States and conformations

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