CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-272.881392
Energy at 298.15K	-272.894820
Nuclear repulsion energy	254.406320

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3780	3617	8.07
2	A	3143	3007	28.63
3	A	3131	2995	37.50
4	A	3127	2992	61.34
5	A	3120	2985	32.05
6	A	3099	2965	32.47
7	A	3072	2939	3.66
8	A	3053	2921	42.80
9	A	3049	2917	19.99
10	A	3048	2916	38.10
11	A	3037	2906	9.67
12	A	2970	2841	59.19
13	A	1535	1469	6.05
14	A	1526	1460	4.98
15	A	1525	1459	1.78
16	A	1524	1458	7.78
17	A	1519	1453	1.40
18	A	1508	1442	0.45
19	A	1448	1385	19.59
20	A	1437	1375	3.89
21	A	1432	1370	19.35
22	A	1408	1347	9.75
23	A	1391	1331	3.94
24	A	1340	1282	1.20
25	A	1325	1268	21.81
26	A	1296	1240	6.00
27	A	1258	1203	16.95
28	A	1196	1145	15.21
29	A	1163	1112	35.81
30	A	1112	1064	47.34
31	A	1104	1056	1.58
32	A	1058	1012	2.82
33	A	1015	971	4.65
34	A	976	934	9.56
35	A	925	885	20.30
36	A	884	846	0.81
37	A	847	810	0.29
38	A	753	720	3.50
39	A	492	470	8.58
40	A	450	430	1.28
41	A	412	394	9.23
42	A	320	306	1.00
43	A	310	297	120.66
44	A	267	255	1.01
45	A	248	237	0.53
46	A	183	175	1.59
47	A	115	110	0.01
48	A	81	78	0.50

Unscaled Zero Point Vibrational Energy (zpe) 36506.8 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 34926.0 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 B3PW91/6-31G*

A	B	C
0.23318	0.05755	0.04964

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.535	1.289	0.207
H2	-0.871	2.098	-0.119
H3	-2.543	1.531	-0.154
H4	-1.560	1.276	1.302
O5	-1.977	-1.096	0.082
H6	-2.863	-0.845	-0.214
C7	-1.080	-0.067	-0.326
H8	-1.044	-0.020	-1.430
C9	0.296	-0.491	0.179
H10	0.272	-0.511	1.278
C11	2.815	-0.147	0.145
H12	3.631	0.491	-0.213
H13	2.879	-0.189	1.239
H14	2.993	-1.161	-0.234
C15	1.454	0.380	-0.308
H16	1.432	0.437	-1.405
H17	1.329	1.409	0.054
H18	0.455	-1.528	-0.145

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0955	1.0980	1.0961	2.4292	2.5482	1.5259	2.1521	2.5539	2.7663	4.5810	5.2434	4.7681	5.1667	3.1663	3.4826	2.8706	3.4671
H2	1.0955		1.7654	1.7803	3.3860	3.5544	2.1845	2.4965	2.8558	3.1723	4.3242	4.7811	4.5980	5.0562	2.8976	3.1179	2.3124	3.8613
H3	1.0980	1.7654		1.7755	2.6985	2.3982	2.1734	2.5060	3.5019	3.7613	5.6226	6.2609	5.8569	6.1563	4.1627	4.3089	3.8798	4.2838
H4	1.0961	1.7803	1.7755		2.7004	2.9142	2.1646	3.0676	2.7988	2.5600	4.7444	5.4643	4.6757	5.3883	3.5333	4.1224	3.1505	3.7447
O5	2.4292	3.3860	2.6985	2.7004		0.9677	1.4249	2.0770	2.3539	2.6134	4.8848	5.8349	5.0735	4.9798	3.7552	4.0230	4.1481	2.4801
H6	2.5482	3.5544	2.3982	2.9142	0.9677		1.9484	2.3383	3.2030	3.4878	5.7315	6.6294	5.9592	5.8642	4.4884	4.6382	4.7671	3.3884
C7	1.5259	2.1845	2.1734	2.1646	1.4249	1.9484		1.1053	1.5261	2.1442	3.9240	4.7449	4.2591	4.2183	2.5734	2.7806	2.8509	2.1274
H8	2.1521	2.4965	2.5060	3.0676	2.0770	2.3383	1.1053		2.1460	3.0500	4.1695	4.8572	4.7478	4.3618	2.7676	2.5182	3.1426	2.4846
C9	2.5539	2.8558	3.5019	2.7988	2.3539	3.2030	1.5261	2.1460		1.0992	2.5421	3.4980	2.8084	2.8091	1.5285	2.1594	2.1666	1.0980
H10	2.7663	3.1723	3.7613	2.5600	2.6134	3.4878	2.1442	3.0500	1.0992		2.8070	3.8082	2.6270	3.1796	2.1686	3.0730	2.5100	1.7584
C11	4.5810	4.3242	5.6226	4.7444	4.8848	5.7315	3.9240	4.1695	2.5421	2.8070		1.0959	1.0968	1.0967	1.5276	2.1579	2.1535	2.7493
H12	5.2434	4.7811	6.2609	5.4643	5.8349	6.6294	4.7449	4.8572	3.4980	3.8082	1.0959		1.7704	1.7709	2.1812	2.5016	2.4920	3.7637
H13	4.7681	4.5980	5.8569	4.6757	5.0735	5.9592	4.2591	4.7478	2.8084	2.6270	1.0968	1.7704		1.7686	2.1786	3.0788	2.5220	3.0959
H14	5.1667	5.0562	6.1563	5.3883	4.9798	5.8642	4.2183	4.3618	2.8091	3.1796	1.0967	1.7709	1.7686		2.1785	2.5219	3.0750	2.5657
C15	3.1663	2.8976	4.1627	3.5333	3.7552	4.4884	2.5734	2.7676	1.5285	2.1686	1.5276	2.1812	2.1786	2.1785		1.0997	1.0982	2.1600
H16	3.4826	3.1179	4.3089	4.1224	4.0230	4.6382	2.7806	2.5182	2.1594	3.0730	2.1579	2.5016	3.0788	2.5219	1.0997		1.7569	2.5312
H17	2.8706	2.3124	3.8798	3.1505	4.1481	4.7671	2.8509	3.1426	2.1666	2.5100	2.1535	2.4920	2.5220	3.0750	1.0982	1.7569		3.0712
H18	3.4671	3.8613	4.2838	3.7447	2.4801	3.3884	2.1274	2.4846	1.0980	1.7584	2.7493	3.7637	3.0959	2.5657	2.1600	2.5312	3.0712

picture of 2-Pentanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	O5	110.777	C1	C7	H8	108.694
C1	C7	C9	113.604	H2	C1	H3	107.182
H2	C1	H4	108.651	H2	C1	C7	111.833
H3	C1	H4	108.040	H3	C1	C7	110.791
H4	C1	C7	110.210	O5	C7	H8	109.700
O5	C7	C9	105.765	H6	O5	C7	107.507
C7	C9	H10	108.420	C7	C9	C15	114.803
C7	C9	H18	107.202	H8	C7	C9	108.213
C9	C15	C11	112.573	C9	C15	H16	109.412
C9	C15	H17	110.059	H10	C9	C15	110.168
H10	C9	H18	106.316	C11	C15	H16	109.359
C11	C15	H17	109.100	H12	C11	H13	107.694
H12	C11	H14	107.736	H12	C11	C15	111.425
H13	C11	H14	107.476	H13	C11	C15	111.162
H14	C11	C15	111.162	C15	C9	H18	109.556
H16	C15	H17	106.132

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.531	-0.433
2	H	0.170	0.099
3	H	0.155	0.106
4	H	0.178	0.128
5	O	-0.637	-0.652
6	H	0.398	0.415
7	C	0.110	0.298
8	H	0.133	0.004
9	C	-0.305	-0.148
10	H	0.163	0.084
11	C	-0.507	-0.321
12	H	0.166	0.083
13	H	0.167	0.078
14	H	0.167	0.083
15	C	-0.316	0.073
16	H	0.157	0.010
17	H	0.160	0.021
18	H	0.172	0.077

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

	x	y	z	Total
	-0.411	1.294	-0.726	1.539
CHELPG
AIM
ESP	-0.408	1.292	-0.713	1.531

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.178	-1.721	1.810
y	-1.721	-41.786	0.775
z	1.810	0.775	-39.239

Traceless
	x	y	z
x	5.335	-1.721	1.810
y	-1.721	-4.578	0.775
z	1.810	0.775	-0.757

Polar
3z²-r²	-1.514
x²-y²	6.608
xy	-1.721
xz	1.810
yz	0.775

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	239.273
(<r²>)^1/2	15.468

All results from a given calculation for C₅H₁₂O (2-Pentanol)

using model chemistry: B3PW91/6-31G*

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 (2-Pentanol)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₅H₁₂O (2-Pentanol)