CCCBDB calculation results Page

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

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-271.239552
Energy at 298.15K	-271.253362
Nuclear repulsion energy	259.532854

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4185	3785	28.76
2	A	3268	2955	54.07
3	A	3239	2930	81.26
4	A	3233	2924	147.89
5	A	3227	2919	52.47
6	A	3212	2905	12.78
7	A	3202	2896	8.38
8	A	3185	2881	43.68
9	A	3176	2872	20.21
10	A	3172	2869	42.86
11	A	3169	2866	49.96
12	A	3129	2830	46.30
13	A	1646	1489	6.18
14	A	1642	1485	6.08
15	A	1633	1477	6.40
16	A	1630	1475	5.82
17	A	1618	1463	1.41
18	A	1608	1455	0.62
19	A	1582	1431	6.20
20	A	1555	1406	1.57
21	A	1544	1397	5.92
22	A	1539	1392	11.59
23	A	1501	1358	0.09
24	A	1457	1317	27.37
25	A	1432	1295	3.01
26	A	1398	1265	9.61
27	A	1370	1239	49.63
28	A	1279	1157	30.05
29	A	1253	1133	5.32
30	A	1184	1071	19.23
31	A	1145	1036	33.21
32	A	1128	1020	5.33
33	A	1097	992	0.02
34	A	1061	960	31.28
35	A	990	895	7.24
36	A	926	838	3.56
37	A	842	761	1.76
38	A	831	751	0.13
39	A	535	484	4.05
40	A	510	461	10.60
41	A	422	382	5.18
42	A	337	304	52.07
43	A	321	291	68.11
44	A	260	235	35.30
45	A	237	215	4.10
46	A	202	183	0.44
47	A	116	105	0.97
48	A	102	92	0.09

Unscaled Zero Point Vibrational Energy (zpe) 38665.1 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 34968.7 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/6-311G*

A	B	C
0.25113	0.06321	0.05503

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

Geometric Data calculated at HF/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	0.031	0.212
C2	-1.276	-0.675	-0.251
C3	1.255	-0.720	-0.205
C4	-2.558	-0.020	0.254
C5	2.550	-0.036	0.228
O6	-0.037	1.331	-0.334
H7	-0.027	0.103	1.301
H8	-1.237	-1.711	0.079
H9	-1.276	-0.692	-1.337
H10	1.249	-0.835	-1.286
H11	1.219	-1.720	0.220
H12	-3.433	-0.551	-0.107
H13	-2.601	-0.022	1.340
H14	-2.626	1.007	-0.080
H15	3.414	-0.638	-0.031
H16	2.678	0.926	-0.258
H17	2.577	0.124	1.303
H18	0.583	1.885	0.100

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5223	1.5280	2.5499	2.5604	1.4099	1.0918	2.1354	2.1282	2.1389	2.1385	3.4875	2.8272	2.8082	3.4966	2.8710	2.8082	1.9490
C2	1.5223		2.5313	1.5261	3.9086	2.3589	2.1385	1.0871	1.0868	2.7331	2.7451	2.1654	2.1712	2.1639	4.6954	4.2659	4.2302	3.1832
C3	1.5280	2.5313		3.9036	1.5277	2.4268	2.1419	2.6970	2.7729	1.0866	1.0873	4.6916	4.2118	4.2494	2.1682	2.1765	2.1759	2.7067
C4	2.5499	1.5261	3.9036		5.1085	2.9198	2.7418	2.1523	2.1514	4.1867	4.1419	1.0854	1.0869	1.0822	6.0111	5.3456	5.2428	3.6769
C5	2.5604	3.9086	1.5277	5.1085		2.9799	2.7952	4.1442	4.1863	2.1504	2.1465	6.0147	5.2698	5.2894	1.0845	1.0853	1.0873	2.7522
O6	1.4099	2.3589	2.4268	2.9198	2.9799		2.0454	3.2954	2.5754	2.6925	3.3451	3.8887	3.3475	2.6213	3.9852	2.7465	3.3124	0.9387
H7	1.0918	2.1385	2.1419	2.7418	2.7952	2.0454		2.4992	3.0257	3.0328	2.4578	3.7432	2.5771	3.0792	3.7636	3.2290	2.6037	2.2338
H8	2.1354	1.0871	2.6970	2.1523	4.1442	3.2954	2.4992		1.7450	2.9682	2.4605	2.4896	2.5100	3.0558	4.7751	4.7326	4.4058	4.0299
H9	2.1282	1.0868	2.7729	2.1514	4.1863	2.5754	3.0257	1.7450		2.5297	3.1158	2.4866	3.0616	2.5079	4.8696	4.4071	4.7419	3.4879
H10	2.1389	2.7331	1.0866	4.1867	2.1504	2.6925	3.0328	2.9682	2.5297		1.7466	4.8359	4.7303	4.4566	2.5106	2.4902	3.0636	3.1243
H11	2.1385	2.7451	1.0873	4.1419	2.1465	3.3451	2.4578	2.4605	3.1158	1.7466		4.8074	4.3273	4.7232	2.4601	3.0590	2.5327	3.6618
H12	3.4875	2.1654	4.6916	1.0854	6.0147	3.8887	3.7432	2.4896	2.4866	4.8359	4.8074		1.7517	1.7548	6.8481	6.2888	6.2096	4.7016
H13	2.8272	2.1712	4.2118	1.0869	5.2698	3.3475	2.5771	2.5100	3.0616	4.7303	4.3273	1.7517		1.7543	6.2000	5.5964	5.1796	3.9129
H14	2.8082	2.1639	4.2494	1.0822	5.2894	2.6213	3.0792	3.0558	2.5079	4.4566	4.7232	1.7548	1.7543		6.2606	5.3079	5.4555	3.3321
H15	3.4966	4.6954	2.1682	6.0111	1.0845	3.9852	3.7636	4.7751	4.8696	2.5106	2.4601	6.8481	6.2000	6.2606		1.7437	1.7498	3.7943
H16	2.8710	4.2659	2.1765	5.3456	1.0853	2.7465	3.2290	4.7326	4.4071	2.4902	3.0590	6.2888	5.5964	5.3079	1.7437		1.7582	2.3316
H17	2.8082	4.2302	2.1759	5.2428	1.0873	3.3124	2.6037	4.4058	4.7419	3.0636	2.5327	6.2096	5.1796	5.4555	1.7498	1.7582		2.9192
H18	1.9490	3.1832	2.7067	3.6769	2.7522	0.9387	2.2338	4.0299	3.4879	3.1243	3.6618	4.7016	3.9129	3.3321	3.7943	2.3316	2.9192

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	113.535	C1	C2	H8	108.687
C1	C2	H9	108.148	C1	C3	C5	113.840
C1	C3	H10	108.608	C1	C3	H11	108.534
C1	O6	H18	110.564	C2	C1	C3	112.165
C2	C1	O6	107.058	C2	C1	H7	108.658
C2	C4	H12	110.898	C2	C4	H13	111.276
C2	C4	H14	110.975	C3	C1	O6	111.326
C3	C1	H7	108.537	C3	C5	H15	111.063
C3	C5	H16	111.688	C3	C5	H17	111.512
C4	C2	H8	109.756	C4	C2	H9	109.703
C5	C3	H10	109.525	C5	C3	H11	109.182
O6	C1	H7	109.024	H8	C2	H9	106.778
H10	C3	H11	106.919	H12	C4	H13	107.486
H12	C4	H14	108.104	H13	C4	H14	107.953
H15	C5	H16	106.953	H15	C5	H17	107.350
H16	C5	H17	108.049

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.068
2	C	-0.406
3	C	-0.389
4	C	-0.619
5	C	-0.649
6	O	-0.680
7	H	0.175
8	H	0.199
9	H	0.211
10	H	0.210
11	H	0.201
12	H	0.205
13	H	0.195
14	H	0.233
15	H	0.219
16	H	0.206
17	H	0.203
18	H	0.421

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

	x	y	z	Total
	1.143	-0.472	1.155	1.692
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.421	2.160	0.246
y	2.160	-39.418	1.808
z	0.246	1.808	-40.609

Traceless
	x	y	z
x	-0.408	2.160	0.246
y	2.160	1.097	1.808
z	0.246	1.808	-0.689

Polar
3z²-r²	-1.379
x²-y²	-1.003
xy	2.160
xz	0.246
yz	1.808

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

	x	y	z
x	9.661	0.139	0.056
y	0.139	8.099	0.114
z	0.056	0.114	7.778

<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/6-311G*

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: HF/6-311G*

States and conformations

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