CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-271.551798
Energy at 298.15K	-271.565018
Nuclear repulsion energy	260.482118

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 LSDA/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3722	3667	22.28
2	A	3080	3034	11.30
3	A	3069	3022	15.42
4	A	3061	3015	28.26
5	A	3041	2995	38.34
6	A	3018	2973	16.37
7	A	3012	2967	0.39
8	A	2980	2935	33.10
9	A	2969	2924	51.69
10	A	2965	2920	4.90
11	A	2961	2917	10.68
12	A	2854	2811	58.19
13	A	1443	1421	14.13
14	A	1440	1419	12.55
15	A	1429	1408	12.81
16	A	1426	1405	12.98
17	A	1408	1387	6.93
18	A	1396	1376	2.14
19	A	1387	1367	7.16
20	A	1351	1330	5.27
21	A	1339	1319	17.85
22	A	1331	1311	17.36
23	A	1301	1281	0.55
24	A	1261	1242	8.70
25	A	1243	1225	0.37
26	A	1226	1207	8.77
27	A	1195	1177	19.53
28	A	1159	1141	39.19
29	A	1127	1110	2.82
30	A	1084	1068	0.34
31	A	1067	1051	26.33
32	A	1016	1001	7.06
33	A	995	980	5.79
34	A	960	946	59.72
35	A	926	912	13.03
36	A	843	830	5.80
37	A	760	749	2.36
38	A	741	730	0.61
39	A	487	479	4.33
40	A	471	464	6.10
41	A	395	389	1.04
42	A	311	306	26.59
43	A	287	283	98.15
44	A	237	234	6.09
45	A	211	208	0.58
46	A	184	181	0.23
47	A	112	111	1.84
48	A	97	95	0.20

Unscaled Zero Point Vibrational Energy (zpe) 35187.6 cm^-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 34659.8 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 LSDA/6-31+G**

A	B	C
0.25345	0.06469	0.05619

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	0.007	0.222
C2	-1.267	-0.690	-0.234
C3	1.246	-0.719	-0.209
C4	-2.523	0.007	0.235
C5	2.514	-0.017	0.220
O6	-0.061	1.319	-0.308
H7	-0.022	0.060	1.340
H8	-1.233	-1.735	0.129
H9	-1.241	-0.734	-1.341
H10	1.219	-0.828	-1.311
H11	1.216	-1.740	0.216
H12	-3.433	-0.495	-0.135
H13	-2.576	0.029	1.338
H14	-2.533	1.050	-0.121
H15	3.415	-0.588	-0.059
H16	2.619	0.975	-0.260
H17	2.541	0.131	1.316
H18	0.758	1.787	-0.054

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5073	1.5135	2.5127	2.5250	1.4159	1.1189	2.1303	2.1228	2.1353	2.1349	3.4772	2.7981	2.7507	3.4880	2.8427	2.7786	1.9577
C2	1.5073		2.5126	1.5110	3.8673	2.3444	2.1419	1.1067	1.1080	2.7122	2.7328	2.1769	2.1688	2.1548	4.6859	4.2271	4.1919	3.2036
C3	1.5135	2.5126		3.8634	1.5122	2.4226	2.1473	2.7001	2.7318	1.1077	1.1069	4.6842	4.1905	4.1727	2.1783	2.1810	2.1733	2.5571
C4	2.5127	1.5110	3.8634		5.0376	2.8430	2.7351	2.1696	2.1623	4.1336	4.1268	1.1024	1.1050	1.1026	5.9749	5.2555	5.1797	3.7439
C5	2.5250	3.8673	1.5122	5.0376		2.9485	2.7735	4.1236	4.1293	2.1636	2.1583	5.9768	5.2123	5.1697	1.1022	1.1065	1.1056	2.5323
O6	1.4159	2.3444	2.4226	2.8430	2.9485		2.0746	3.3004	2.5837	2.6931	3.3563	3.8331	3.2716	2.4937	3.9719	2.7016	3.2889	0.9759
H7	1.1189	2.1419	2.1473	2.7351	2.7735	2.0746		2.4806	3.0498	3.0583	2.4565	3.7571	2.5546	3.0688	3.7666	3.2200	2.5640	2.3524
H8	2.1303	1.1067	2.7001	2.1696	4.1236	3.3004	2.4806		1.7779	2.9844	2.4504	2.5385	2.5256	3.0834	4.7911	4.7255	4.3740	4.0493
H9	2.1228	1.1080	2.7318	2.1623	4.1293	2.5837	3.0498	1.7779		2.4613	3.0773	2.5132	3.0893	2.5184	4.8308	4.3571	4.7015	3.4646
H10	2.1353	2.7122	1.1077	4.1336	2.1636	2.6931	3.0583	2.9844	2.4613		1.7787	4.8093	4.7069	4.3609	2.5391	2.5133	3.0928	2.9374
H11	2.1349	2.7328	1.1069	4.1268	2.1583	3.3563	2.4565	2.4504	3.0773	1.7787		4.8250	4.3325	4.6851	2.4982	3.0933	2.5428	3.5668
H12	3.4772	2.1769	4.6842	1.1024	5.9768	3.8331	3.7571	2.5385	2.5132	4.8093	4.8250		1.7827	1.7884	6.8485	6.2285	6.1790	4.7720
H13	2.7981	2.1688	4.1905	1.1050	5.2123	3.2716	2.5546	2.5256	3.0893	4.7069	4.3325	1.7827		1.7810	6.1829	5.5168	5.1184	4.0178
H14	2.7507	2.1548	4.1727	1.1026	5.1697	2.4937	3.0688	3.0834	2.5184	4.3609	4.6851	1.7884	1.7810		6.1691	5.1536	5.3525	3.3723
H15	3.4880	4.6859	2.1783	5.9749	1.1022	3.9719	3.7666	4.7911	4.8308	2.5391	2.4982	6.8485	6.1829	6.1691		1.7652	1.7802	3.5633
H16	2.8427	4.2271	2.1810	5.2555	1.1065	2.7016	3.2200	4.7255	4.3571	2.5133	3.0933	6.2285	5.5168	5.1536	1.7652		1.7889	2.0405
H17	2.7786	4.1919	2.1733	5.1797	1.1056	3.2889	2.5640	4.3740	4.7015	3.0928	2.5428	6.1790	5.1184	5.3525	1.7802	1.7889		2.7926
H18	1.9577	3.2036	2.5571	3.7439	2.5323	0.9759	2.3524	4.0493	3.4646	2.9374	3.5668	4.7720	4.0178	3.3723	3.5633	2.0405	2.7926

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	112.710	C1	C2	H8	108.194
C1	C2	H9	107.533	C1	C3	C5	113.128
C1	C3	H10	108.095	C1	C3	H11	108.117
C1	O6	H18	108.460	C2	C1	C3	112.556
C2	C1	O6	106.600	C2	C1	H7	108.384
C2	C4	H12	111.866	C2	C4	H13	111.054
C2	C4	H14	110.086	C3	C1	O6	111.536
C3	C1	H7	108.384	C3	C5	H15	111.900
C3	C5	H16	111.854	C3	C5	H17	111.287
C4	C2	H8	111.018	C4	C2	H9	110.352
C5	C3	H10	110.387	C5	C3	H11	110.021
O6	C1	H7	109.299	H8	C2	H9	106.791
H10	C3	H11	106.866	H12	C4	H13	107.725
H12	C4	H14	108.401	H13	C4	H14	107.561
H15	C5	H16	106.111	H15	C5	H17	107.478
H16	C5	H17	107.936

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.137
2	C	-0.096
3	C	-0.145
4	C	-0.753
5	C	-0.732
6	O	-0.494
7	H	0.151
8	H	0.174
9	H	0.188
10	H	0.191
11	H	0.179
12	H	0.179
13	H	0.179
14	H	0.215
15	H	0.196
16	H	0.168
17	H	0.193
18	H	0.345

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

	x	y	z	Total
	1.435	-0.733	0.747	1.776
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.310	2.390	0.089
y	2.390	-40.536	1.003
z	0.089	1.003	-41.308

Traceless
	x	y	z
x	1.612	2.390	0.089
y	2.390	-0.227	1.003
z	0.089	1.003	-1.385

Polar
3z²-r²	-2.770
x²-y²	1.227
xy	2.390
xz	0.089
yz	1.003

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

	x	y	z
x	11.816	0.026	0.001
y	0.026	9.660	0.120
z	0.001	0.120	9.283

<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: LSDA/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: LSDA/6-31+G**

States and conformations

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