CCCBDB calculation results Page

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

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-272.842996
Energy at 298.15K	-272.856383
Nuclear repulsion energy	259.614411

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 B1B95/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3858	3709	24.88
2	A	3168	3045	19.06
3	A	3150	3027	24.97
4	A	3143	3021	42.06
5	A	3135	3014	46.50
6	A	3109	2988	22.74
7	A	3102	2982	0.61
8	A	3064	2945	21.40
9	A	3061	2942	56.37
10	A	3056	2937	1.66
11	A	3054	2935	32.01
12	A	2966	2851	55.53
13	A	1488	1430	6.31
14	A	1484	1426	6.41
15	A	1472	1415	8.52
16	A	1468	1411	5.67
17	A	1455	1399	2.63
18	A	1445	1389	2.73
19	A	1436	1380	4.23
20	A	1402	1347	1.17
21	A	1392	1338	10.80
22	A	1386	1332	6.11
23	A	1352	1300	0.12
24	A	1322	1271	17.46
25	A	1294	1244	3.24
26	A	1273	1223	11.53
27	A	1246	1198	23.59
28	A	1185	1139	30.13
29	A	1154	1109	3.56
30	A	1107	1064	2.86
31	A	1090	1048	23.92
32	A	1043	1002	1.78
33	A	1026	986	2.63
34	A	990	951	48.73
35	A	948	911	8.53
36	A	863	830	4.17
37	A	786	756	1.97
38	A	768	738	0.30
39	A	492	473	3.38
40	A	474	455	7.66
41	A	402	386	3.23
42	A	320	308	6.63
43	A	291	280	50.33
44	A	239	230	51.08
45	A	223	214	7.74
46	A	189	182	0.18
47	A	108	104	2.42
48	A	94	90	0.19

Unscaled Zero Point Vibrational Energy (zpe) 36284.1 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 34876.3 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 B1B95/cc-pVDZ

A	B	C
0.25160	0.06386	0.05553

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	0.017	0.221
C2	-1.273	-0.686	-0.238
C3	1.254	-0.723	-0.203
C4	-2.541	-0.004	0.242
C5	2.534	-0.021	0.219
O6	-0.051	1.324	-0.329
H7	-0.025	0.077	1.329
H8	-1.238	-1.730	0.109
H9	-1.256	-0.719	-1.339
H10	1.234	-0.835	-1.298
H11	1.226	-1.737	0.223
H12	-3.438	-0.501	-0.151
H13	-2.608	-0.014	1.339
H14	-2.554	1.043	-0.084
H15	3.424	-0.581	-0.094
H16	2.608	0.978	-0.235
H17	2.587	0.099	1.312
H18	0.655	1.837	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		1.5174	1.5236	2.5327	2.5429	1.4190	1.1094	2.1387	2.1285	2.1398	2.1452	3.4879	2.8297	2.7609	3.4987	2.8247	2.8165	1.9426
C2	1.5174		2.5274	1.5182	3.8912	2.3539	2.1435	1.1003	1.1013	2.7259	2.7501	2.1749	2.1734	2.1574	4.7002	4.2222	4.2325	3.1906
C3	1.5236	2.5274		3.8884	1.5192	2.4305	2.1500	2.7064	2.7551	1.1009	1.1007	4.6977	4.2187	4.1989	2.1772	2.1735	2.1783	2.6431
C4	2.5327	1.5182	3.8884		5.0753	2.8794	2.7422	2.1662	2.1592	4.1613	4.1473	1.0976	1.0998	1.0967	6.0026	5.2636	5.2395	3.6923
C5	2.5429	3.8912	1.5192	5.0753		2.9651	2.7909	4.1426	4.1566	2.1572	2.1575	6.0025	5.2624	5.2064	1.0974	1.0999	1.1003	2.6459
O6	1.4190	2.3539	2.4305	2.8794	2.9651		2.0751	3.3054	2.5776	2.6928	3.3626	3.8512	3.3336	2.5302	3.9699	2.6830	3.3395	0.9624
H7	1.1094	2.1435	2.1500	2.7422	2.7909	2.0751		2.4944	3.0439	3.0526	2.4659	3.7645	2.5844	3.0534	3.7889	3.1924	2.6120	2.2646
H8	2.1387	1.1003	2.7064	2.1662	4.1426	3.3054	2.4944		1.7660	2.9824	2.4674	2.5330	2.5163	3.0748	4.8062	4.7161	4.4069	4.0378
H9	2.1285	1.1013	2.7551	2.1592	4.1566	2.5776	3.0439	1.7660		2.4932	3.1044	2.4941	3.0820	2.5227	4.8445	4.3618	4.7393	3.4909
H10	2.1398	2.7259	1.1009	4.1613	2.1572	2.6928	3.0526	2.9824	2.4932		1.7682	4.8226	4.7321	4.3988	2.5116	2.5103	3.0842	3.0597
H11	2.1452	2.7501	1.1007	4.1473	2.1575	3.3626	2.4659	2.4674	3.1044	1.7682		4.8400	4.3496	4.7024	2.5035	3.0804	2.5314	3.6222
H12	3.4879	2.1749	4.6977	1.0976	6.0025	3.8512	3.7645	2.5330	2.4941	4.8226	4.8400		1.7741	1.7802	6.8627	6.2245	6.2286	4.7189
H13	2.8297	2.1734	4.2187	1.0998	5.2624	3.3336	2.5844	2.5163	3.0820	4.7321	4.3496	1.7741		1.7739	6.2260	5.5379	5.1959	3.9583
H14	2.7609	2.1574	4.1989	1.0967	5.2064	2.5302	3.0534	3.0748	2.5227	4.3988	4.7024	1.7802	1.7739		6.1944	5.1641	5.4095	3.3093
H15	3.4987	4.7002	2.1772	6.0026	1.0974	3.9699	3.7889	4.8062	4.8445	2.5116	2.5035	6.8627	6.2260	6.1944		1.7650	1.7723	3.6797
H16	2.8247	4.2222	2.1735	5.2636	1.0999	2.6830	3.1924	4.7161	4.3618	2.5103	3.0804	6.2245	5.5379	5.1641	1.7650		1.7795	2.1560
H17	2.8165	4.2325	2.1783	5.2395	1.1003	3.3395	2.6120	4.4069	4.7393	3.0842	2.5314	6.2286	5.1959	5.4095	1.7723	1.7795		2.8770
H18	1.9426	3.1906	2.6431	3.6923	2.6459	0.9624	2.2646	4.0378	3.4909	3.0597	3.6222	4.7189	3.9583	3.3093	3.6797	2.1560	2.8770

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	113.091	C1	C2	H8	108.520
C1	C2	H9	107.680	C1	C3	C5	113.378
C1	C3	H10	108.152	C1	C3	H11	108.583
C1	O6	H18	107.773	C2	C1	C3	112.420
C2	C1	O6	106.522	C2	C1	H7	108.367
C2	C4	H12	111.483	C2	C4	H13	111.229
C2	C4	H14	110.145	C3	C1	O6	111.321
C3	C1	H7	108.449	C3	C5	H15	111.607
C3	C5	H16	111.162	C3	C5	H17	111.518
C4	C2	H8	110.622	C4	C2	H9	110.009
C5	C3	H10	109.809	C5	C3	H11	109.838
O6	C1	H7	109.700	H8	C2	H9	106.671
H10	C3	H11	106.857	H12	C4	H13	107.676
H12	C4	H14	108.446	H13	C4	H14	107.727
H15	C5	H16	106.885	H15	C5	H17	107.492
H16	C5	H17	107.955

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.014
2	C	-0.038
3	C	-0.032
4	C	-0.031
5	C	-0.058
6	O	-0.265
7	H	-0.003
8	H	0.017
9	H	0.027
10	H	0.026
11	H	0.019
12	H	0.024
13	H	0.023
14	H	0.045
15	H	0.036
16	H	0.024
17	H	0.031
18	H	0.143

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

	x	y	z	Total
	1.094	-0.386	0.860	1.444
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.241	1.996	0.212
y	1.996	-38.819	1.318
z	0.212	1.318	-39.881

Traceless
	x	y	z
x	0.109	1.996	0.212
y	1.996	0.742	1.318
z	0.212	1.318	-0.851

Polar
3z²-r²	-1.702
x²-y²	-0.422
xy	1.996
xz	0.212
yz	1.318

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

	x	y	z
x	10.583	0.130	0.054
y	0.130	8.488	0.134
z	0.054	0.134	8.099

<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: B1B95/cc-pVDZ

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: B1B95/cc-pVDZ

States and conformations

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