CCCBDB calculation results Page

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

Energy calculated at B1B95/STO-3G

	hartrees
Energy at 0K	-269.458603
Energy at 298.15K	-269.471568
Nuclear repulsion energy	250.999011

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3735	3298	41.68
2	A	3515	3104	0.70
3	A	3511	3100	2.77
4	A	3508	3098	1.51
5	A	3501	3091	1.64
6	A	3483	3075	3.24
7	A	3468	3062	0.18
8	A	3371	2977	5.90
9	A	3363	2970	0.35
10	A	3336	2946	2.43
11	A	3331	2941	1.02
12	A	3275	2892	19.59
13	A	1697	1498	3.14
14	A	1686	1489	3.89
15	A	1685	1488	1.26
16	A	1679	1483	3.53
17	A	1677	1481	0.46
18	A	1663	1468	0.56
19	A	1602	1414	11.89
20	A	1579	1394	0.11
21	A	1559	1377	4.85
22	A	1535	1356	5.11
23	A	1484	1310	12.56
24	A	1445	1276	4.01
25	A	1430	1263	0.21
26	A	1381	1219	3.03
27	A	1349	1191	13.41
28	A	1280	1131	17.28
29	A	1236	1092	7.57
30	A	1199	1058	10.56
31	A	1181	1043	1.58
32	A	1144	1010	0.47
33	A	1084	957	1.12
34	A	1039	917	1.03
35	A	992	876	6.65
36	A	947	836	1.72
37	A	901	795	1.89
38	A	796	703	6.30
39	A	486	429	3.24
40	A	449	397	0.43
41	A	393	347	4.94
42	A	358	316	68.42
43	A	319	282	1.18
44	A	238	211	0.03
45	A	208	183	0.20
46	A	187	165	1.20
47	A	108	95	0.01
48	A	70	62	0.21

Unscaled Zero Point Vibrational Energy (zpe) 39730.2 cm^-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 35081.8 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 B1B95/STO-3G

A	B	C
0.22374	0.05633	0.04853

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

Geometric Data calculated at B1B95/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.523	1.330	0.215
H2	-0.809	2.101	-0.102
H3	-2.515	1.604	-0.171
H4	-1.567	1.320	1.312
O5	-2.024	-1.122	0.082
H6	-2.907	-0.771	-0.297
C7	-1.095	-0.067	-0.325
H8	-1.034	0.000	-1.437
C9	0.302	-0.502	0.211
H10	0.295	-0.455	1.311
C11	2.840	-0.144	0.152
H12	3.649	0.477	-0.256
H13	2.895	-0.104	1.248
H14	3.013	-1.183	-0.160
C15	1.466	0.354	-0.345
H16	1.443	0.325	-1.446
H17	1.330	1.403	-0.044
H18	0.456	-1.556	-0.071

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0974	1.0989	1.0976	2.5066	2.5680	1.5582	2.1762	2.5863	2.7743	4.6065	5.2627	4.7584	5.1996	3.1937	3.5444	2.8653	3.5111
H2	1.0974		1.7782	1.7836	3.4495	3.5625	2.1986	2.4991	2.8479	3.1228	4.2927	4.7469	4.5170	5.0398	2.8789	3.1671	2.2505	3.8696
H3	1.0989	1.7782		1.7829	2.7815	2.4106	2.1983	2.5230	3.5378	3.7862	5.6428	6.2662	5.8477	6.1909	4.1758	4.3497	3.8518	4.3381
H4	1.0976	1.7836	1.7829		2.7726	2.9597	2.1968	3.0951	2.8328	2.5732	4.7868	5.5107	4.6838	5.4231	3.5881	4.2012	3.1988	3.7783
O5	2.5066	3.4495	2.7815	2.7726		1.0235	1.4632	2.1323	2.4100	2.7078	4.9618	5.9030	5.1564	5.0432	3.8125	4.0550	4.1997	2.5220
H6	2.5680	3.5625	2.4106	2.9597	1.0235		1.9445	2.3249	3.2601	3.5974	5.7992	6.6737	6.0413	5.9365	4.5155	4.6306	4.7691	3.4610
C7	1.5582	2.1986	2.1983	2.1968	1.4632	1.9445		1.1156	1.5579	2.1814	3.9649	4.7751	4.2887	4.2602	2.5949	2.8016	2.8495	2.1645
H8	2.1762	2.4991	2.5230	3.0951	2.1323	2.3249	1.1156		2.1798	3.0859	4.1897	4.8523	4.7594	4.4053	2.7500	2.4973	3.0811	2.5507
C9	2.5863	2.8479	3.5378	2.8328	2.4100	3.2601	1.5579	2.1798		1.1007	2.5645	3.5183	2.8211	2.8203	1.5481	2.1753	2.1801	1.1012
H10	2.7743	3.1228	3.7862	2.5732	2.7078	3.5974	2.1814	3.0859	1.1007		2.8137	3.8169	2.6240	3.1751	2.1832	3.0863	2.5218	1.7735
C11	4.6065	4.2927	5.6428	4.7868	4.9618	5.7992	3.9649	4.1897	2.5645	2.8137		1.0981	1.0980	1.0980	1.5445	2.1745	2.1717	2.7795
H12	5.2627	4.7469	6.2662	5.5107	5.9030	6.6737	4.7751	4.8523	3.5183	3.8169	1.0981		1.7797	1.7798	2.1883	2.5112	2.5061	3.7891
H13	4.7584	4.5170	5.8477	4.6838	5.1564	6.0413	4.2887	4.7594	2.8211	2.6240	1.0980	1.7797		1.7783	2.1886	3.0904	2.5277	3.1297
H14	5.1996	5.0398	6.1909	5.4231	5.0432	5.9365	4.2602	4.4053	2.8203	3.1751	1.0980	1.7798	1.7783		2.1886	2.5287	3.0881	2.5858
C15	3.1937	2.8789	4.1758	3.5881	3.8125	4.5155	2.5949	2.7500	1.5481	2.1832	1.5445	2.1883	2.1886	2.1886		1.1014	1.1005	2.1769
H16	3.5444	3.1671	4.3497	4.2012	4.0550	4.6306	2.8016	2.4973	2.1753	3.0863	2.1745	2.5112	3.0904	2.5287	1.1014		1.7724	2.5299
H17	2.8653	2.2505	3.8518	3.1988	4.1997	4.7691	2.8495	3.0811	2.1801	2.5218	2.1717	2.5061	2.5277	3.0881	1.1005	1.7724		3.0852
H18	3.5111	3.8696	4.3381	3.7783	2.5220	3.4610	2.1645	2.5507	1.1012	1.7735	2.7795	3.7891	3.1297	2.5858	2.1769	2.5299	3.0852

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	112.085	C1	C7	H8	107.808
C1	C7	C9	112.193	H2	C1	H3	108.115
H2	C1	H4	108.694	H2	C1	C7	110.571
H3	C1	H4	108.515	H3	C1	C7	110.456
H4	C1	C7	110.420	O5	C7	H8	110.834
O5	C7	C9	105.784	H6	O5	C7	101.414
C7	C9	H10	109.061	C7	C9	C15	113.324
C7	C9	H18	107.740	H8	C7	C9	108.095
C9	C15	C11	112.039	C9	C15	H16	109.211
C9	C15	H17	109.634	H10	C9	C15	109.867
H10	C9	H18	107.307	C11	C15	H16	109.399
C11	C15	H17	109.231	H12	C11	H13	108.259
H12	C11	H14	108.276	H12	C11	C15	110.665
H13	C11	H14	108.147	H13	C11	C15	110.699
H14	C11	C15	110.701	C15	C9	H18	109.349
H16	C15	H17	107.205

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.240
2	H	0.079
3	H	0.070
4	H	0.080
5	O	-0.256
6	H	0.165
7	C	0.030
8	H	0.058
9	C	-0.141
10	H	0.075
11	C	-0.227
12	H	0.075
13	H	0.075
14	H	0.075
15	C	-0.136
16	H	0.070
17	H	0.071
18	H	0.079

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

	x	y	z	Total
	-0.222	1.126	-0.642	1.316
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.207	-1.791	1.592
y	-1.791	-38.674	0.580
z	1.592	0.580	-36.479

Traceless
	x	y	z
x	3.369	-1.791	1.592
y	-1.791	-3.331	0.580
z	1.592	0.580	-0.038

Polar
3z²-r²	-0.076
x²-y²	4.467
xy	-1.791
xz	1.592
yz	0.580

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

	x	y	z
x	5.497	0.088	0.095
y	0.088	4.222	-0.077
z	0.095	-0.077	3.889

<r²> (average value of r²) Å²

<r²>	242.590
(<r²>)^1/2	15.575

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

using model chemistry: B1B95/STO-3G

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: B1B95/STO-3G

States and conformations

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