CCCBDB calculation results Page

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

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-271.074371
Energy at 298.15K	-271.088152
Nuclear repulsion energy	258.557544

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 HF/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4041	3649	24.46
2	A	3292	2972	31.28
3	A	3261	2944	57.52
4	A	3255	2939	104.89
5	A	3248	2933	47.26
6	A	3232	2918	8.72
7	A	3223	2910	5.55
8	A	3194	2884	41.12
9	A	3186	2877	22.31
10	A	3182	2873	43.32
11	A	3179	2870	34.09
12	A	3150	2845	36.57
13	A	1669	1507	8.57
14	A	1667	1505	7.01
15	A	1658	1497	7.60
16	A	1654	1494	5.86
17	A	1647	1487	2.91
18	A	1638	1479	0.07
19	A	1579	1425	2.04
20	A	1576	1423	9.53
21	A	1560	1409	3.08
22	A	1538	1388	8.65
23	A	1529	1381	2.40
24	A	1461	1319	3.58
25	A	1455	1313	5.37
26	A	1417	1280	1.57
27	A	1363	1230	37.01
28	A	1283	1158	26.04
29	A	1263	1140	4.45
30	A	1192	1076	25.02
31	A	1163	1050	3.96
32	A	1140	1029	35.62
33	A	1120	1012	1.24
34	A	1048	947	65.19
35	A	1002	905	11.40
36	A	948	856	6.36
37	A	861	777	0.45
38	A	846	764	2.03
39	A	539	487	4.35
40	A	507	457	11.83
41	A	428	387	4.03
42	A	336	304	13.38
43	A	299	270	118.82
44	A	245	221	59.35
45	A	230	207	12.13
46	A	206	186	2.35
47	A	116	105	1.78
48	A	101	91	0.04

Unscaled Zero Point Vibrational Energy (zpe) 38862.1 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 35088.6 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 HF/6-31G

A	B	C
0.24652	0.06303	0.05482

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

Geometric Data calculated at HF/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	0.013	0.218
C2	-1.277	-0.682	-0.257
C3	1.263	-0.715	-0.223
C4	-2.556	-0.026	0.264
C5	2.555	-0.038	0.242
O6	-0.049	1.345	-0.335
H7	-0.021	0.083	1.304
H8	-1.241	-1.722	0.057
H9	-1.276	-0.674	-1.342
H10	1.257	-0.787	-1.306
H11	1.229	-1.729	0.165
H12	-3.434	-0.544	-0.107
H13	-2.594	-0.048	1.349
H14	-2.608	1.006	-0.055
H15	3.422	-0.620	-0.048
H16	2.667	0.946	-0.200
H17	2.578	0.070	1.322
H18	0.554	1.952	0.077

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5231	1.5286	2.5494	2.5631	1.4431	1.0889	2.1342	2.1246	2.1347	2.1367	3.4865	2.8239	2.7977	3.4973	2.8632	2.8125	2.0239
C2	1.5231		2.5402	1.5290	3.9178	2.3712	2.1448	1.0866	1.0850	2.7443	2.7487	2.1664	2.1716	2.1595	4.7041	4.2672	4.2337	3.2253
C3	1.5286	2.5402		3.9109	1.5313	2.4448	2.1486	2.7125	2.7748	1.0851	1.0863	4.7011	4.2179	4.2398	2.1684	2.1751	2.1760	2.7759
C4	2.5494	1.5290	3.9109		5.1112	2.9193	2.7424	2.1565	2.1535	4.1928	4.1520	1.0845	1.0860	1.0812	6.0156	5.3329	5.2433	3.6904
C5	2.5631	3.9178	1.5313	5.1112		3.0045	2.7891	4.1565	4.1943	2.1542	2.1506	6.0203	5.2669	5.2763	1.0838	1.0843	1.0862	2.8268
O6	1.4431	2.3712	2.4448	2.9193	3.0045		2.0690	3.3133	2.5683	2.6814	3.3667	3.8826	3.3546	2.5968	3.9992	2.7486	3.3583	0.9499
H7	1.0889	2.1448	2.1486	2.7424	2.7891	2.0690		2.5101	3.0251	3.0331	2.4789	3.7459	2.5768	3.0650	3.7651	3.1990	2.5995	2.3086
H8	2.1342	1.0866	2.7125	2.1565	4.1565	3.3133	2.5101		1.7478	2.9945	2.4719	2.4952	2.5108	3.0538	4.7919	4.7382	4.4040	4.0887
H9	2.1246	1.0850	2.7748	2.1535	4.1943	2.5683	3.0251	1.7478		2.5357	3.1080	2.4896	3.0611	2.5010	4.8734	4.4132	4.7445	3.5015
H10	2.1347	2.7443	1.0851	4.1928	2.1542	2.6814	3.0331	2.9945	2.5357		1.7470	4.8475	4.7352	4.4404	2.5095	2.4922	3.0637	3.1472
H11	2.1367	2.7487	1.0863	4.1520	2.1506	3.3667	2.4789	2.4719	3.1080	1.7470		4.8190	4.3411	4.7177	2.4664	3.0589	2.5291	3.7437
H12	3.4865	2.1664	4.7011	1.0845	6.0203	3.8826	3.7459	2.4952	2.4896	4.8475	4.8190		1.7523	1.7566	6.8565	6.2807	6.2102	4.7080
H13	2.8239	2.1716	4.2179	1.0860	5.2669	3.3546	2.5768	2.5108	3.0611	4.7352	4.3411	1.7523		1.7557	6.2025	5.5738	5.1739	3.9406
H14	2.7977	2.1595	4.2398	1.0812	5.2763	2.5968	3.0650	3.0538	2.5010	4.4404	4.7177	1.7566	1.7557		6.2459	5.2778	5.4477	3.3035
H15	3.4973	4.7041	2.1684	6.0156	1.0838	3.9992	3.7651	4.7919	4.8734	2.5095	2.4664	6.8565	6.2025	6.2459		1.7453	1.7508	3.8546
H16	2.8632	4.2672	2.1751	5.3329	1.0843	2.7486	3.1990	4.7382	4.4132	2.4922	3.0589	6.2807	5.5738	5.2778	1.7453		1.7591	2.3568
H17	2.8125	4.2337	2.1760	5.2433	1.0862	3.3583	2.5995	4.4040	4.7445	3.0637	2.5291	6.2102	5.1739	5.4477	1.7508	1.7591		3.0319
H18	2.0239	3.2253	2.7759	3.6904	2.8268	0.9499	2.3086	4.0887	3.5015	3.1472	3.7437	4.7080	3.9406	3.3035	3.8546	2.3568	3.0319

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	113.290	C1	C2	H8	108.566
C1	C2	H9	107.916	C1	C3	C5	113.782
C1	C3	H10	108.324	C1	C3	H11	108.410
C1	O6	H18	113.915	C2	C1	C3	112.689
C2	C1	O6	106.114	C2	C1	H7	109.268
C2	C4	H12	110.828	C2	C4	H13	111.149
C2	C4	H14	110.471	C3	C1	O6	110.678
C3	C1	H7	109.193	C3	C5	H15	110.870
C3	C5	H16	111.379	C3	C5	H17	111.334
C4	C2	H8	109.916	C4	C2	H9	109.769
C5	C3	H10	109.666	C5	C3	H11	109.307
O6	C1	H7	108.798	H8	C2	H9	107.182
H10	C3	H11	107.133	H12	C4	H13	107.667
H12	C4	H14	108.404	H13	C4	H14	108.211
H15	C5	H16	107.219	H15	C5	H17	107.569
H16	C5	H17	108.289

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.158
2	C	-0.286
3	C	-0.298
4	C	-0.455
5	C	-0.472
6	O	-0.764
7	H	0.142
8	H	0.145
9	H	0.171
10	H	0.170
11	H	0.151
12	H	0.147
13	H	0.138
14	H	0.188
15	H	0.164
16	H	0.151
17	H	0.147
18	H	0.404

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

	x	y	z	Total
	1.279	-0.656	1.356	1.977
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.881	2.325	0.139
y	2.325	-39.433	2.258
z	0.139	2.258	-40.809

Traceless
	x	y	z
x	0.239	2.325	0.139
y	2.325	0.912	2.258
z	0.139	2.258	-1.152

Polar
3z²-r²	-2.304
x²-y²	-0.449
xy	2.325
xz	0.139
yz	2.258

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

	x	y	z
x	8.944	0.194	0.093
y	0.194	7.773	0.018
z	0.093	0.018	7.326

<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: HF/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: HF/6-31G

States and conformations

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