CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G(2df,p)

	hartrees
Energy at 0K	-271.542315
Energy at 298.15K	-271.555605
Nuclear repulsion energy	256.853679

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3732	3672	12.20
2	A	3069	3019	25.14
3	A	3068	3019	7.06
4	A	3056	3007	25.62
5	A	3049	3000	20.07
6	A	3014	2966	28.53
7	A	2988	2940	1.33
8	A	2976	2928	27.06
9	A	2966	2918	12.86
10	A	2960	2913	38.94
11	A	2950	2903	0.57
12	A	2846	2801	56.81
13	A	1437	1414	8.33
14	A	1432	1409	3.68
15	A	1425	1402	7.99
16	A	1420	1397	8.57
17	A	1416	1393	1.85
18	A	1403	1380	1.91
19	A	1374	1352	20.94
20	A	1344	1322	23.03
21	A	1341	1320	12.83
22	A	1323	1301	3.27
23	A	1309	1288	4.50
24	A	1265	1245	0.51
25	A	1245	1225	36.37
26	A	1227	1208	1.12
27	A	1194	1175	5.61
28	A	1153	1134	28.05
29	A	1139	1121	10.45
30	A	1102	1084	0.26
31	A	1071	1054	64.17
32	A	1059	1042	8.41
33	A	973	957	1.59
34	A	935	920	1.66
35	A	902	888	15.36
36	A	849	835	1.15
37	A	827	814	0.71
38	A	725	713	4.41
39	A	476	469	5.35
40	A	433	427	0.36
41	A	407	400	11.60
42	A	318	313	3.77
43	A	286	281	92.63
44	A	267	262	2.45
45	A	246	242	1.26
46	A	181	178	1.51
47	A	121	119	0.02
48	A	82	81	0.43

Unscaled Zero Point Vibrational Energy (zpe) 35188.1 cm^-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 34625.1 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/6-31G(2df,p)

A	B	C
0.23778	0.05924	0.05111

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

Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.483	1.275	0.206
H2	-0.789	2.072	-0.110
H3	-2.488	1.554	-0.157
H4	-1.509	1.246	1.309
O5	-1.967	-1.074	0.072
H6	-2.864	-0.750	-0.109
C7	-1.067	-0.072	-0.329
H8	-1.014	-0.013	-1.444
C9	0.290	-0.499	0.172
H10	0.258	-0.522	1.280
C11	2.772	-0.147	0.145
H12	3.601	0.490	-0.201
H13	2.828	-0.202	1.245
H14	2.949	-1.167	-0.240
C15	1.426	0.372	-0.303
H16	1.395	0.442	-1.408
H17	1.284	1.407	0.065
H18	0.453	-1.544	-0.152

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.1030	1.1047	1.1040	2.4019	2.4710	1.5080	2.1446	2.5075	2.7227	4.4863	5.1599	4.6743	5.0795	3.0882	3.4029	2.7735	3.4383
H2	1.1030		1.7768	1.7927	3.3643	3.5027	2.1735	2.4855	2.8023	3.1240	4.2037	4.6672	4.4830	4.9479	2.7993	3.0189	2.1844	3.8240
H3	1.1047	1.7768		1.7899	2.6892	2.3349	2.1669	2.5069	3.4696	3.7305	5.5364	6.1813	5.7721	6.0805	4.0916	4.2283	3.7815	4.2720
H4	1.1040	1.7927	1.7899		2.6689	2.7983	2.1488	3.0675	2.7518	2.5002	4.6501	5.3817	4.5734	5.3006	3.4611	4.0574	3.0618	3.7107
O5	2.4019	3.3643	2.6892	2.6689		0.9712	1.4052	2.0817	2.3306	2.5904	4.8286	5.7895	5.0128	4.9266	3.7075	3.9735	4.0890	2.4753
H6	2.4710	3.5027	2.3349	2.7983	0.9712		1.9335	2.3979	3.1760	3.4242	5.6735	6.5834	5.8768	5.8296	4.4390	4.6094	4.6783	3.4113
C7	1.5080	2.1735	2.1669	2.1488	1.4052	1.9335		1.1178	1.5073	2.1317	3.8681	4.7029	4.2031	4.1631	2.5325	2.7363	2.8049	2.1230
H8	2.1446	2.4855	2.5069	3.0675	2.0817	2.3979	1.1178		2.1322	3.0487	4.1073	4.8052	4.6935	4.2993	2.7210	2.4513	3.0935	2.4833
C9	2.5075	2.8023	3.4696	2.7518	2.3306	3.1760	1.5073	2.1322		1.1082	2.5070	3.4759	2.7721	2.7730	1.5089	2.1456	2.1518	1.1065
H10	2.7227	3.1240	3.7305	2.5002	2.5904	3.4242	2.1317	3.0487	1.1082		2.7837	3.7941	2.5906	3.1572	2.1612	3.0736	2.5000	1.7692
C11	4.4863	4.2037	5.5364	4.6501	4.8286	5.6735	3.8681	4.1073	2.5070	2.7837		1.1017	1.1037	1.1037	1.5099	2.1571	2.1528	2.7227
H12	5.1599	4.6672	6.1813	5.3817	5.7895	6.5834	4.7029	4.8052	3.4759	3.7941	1.1017		1.7804	1.7809	2.1800	2.5149	2.5056	3.7481
H13	4.6743	4.4830	5.7721	4.5734	5.0128	5.8768	4.2031	4.6935	2.7721	2.5906	1.1037	1.7804		1.7750	2.1663	3.0839	2.5234	3.0647
H14	5.0795	4.9479	6.0805	5.3006	4.9266	5.8296	4.1631	4.2993	2.7730	3.1572	1.1037	1.7809	1.7750		2.1658	2.5233	3.0801	2.5258
C15	3.0882	2.7993	4.0916	3.4611	3.7075	4.4390	2.5325	2.7210	1.5089	2.1612	1.5099	2.1800	2.1663	2.1658		1.1078	1.1070	2.1545
H16	3.4029	3.0189	4.2283	4.0574	3.9735	4.6094	2.7363	2.4513	2.1456	3.0736	2.1571	2.5149	3.0839	2.5233	1.1078		1.7643	2.5316
H17	2.7735	2.1844	3.7815	3.0618	4.0890	4.6783	2.8049	3.0935	2.1518	2.5000	2.1528	2.5056	2.5234	3.0801	1.1070	1.7643		3.0729
H18	3.4383	3.8240	4.2720	3.7107	2.4753	3.4113	2.1230	2.4833	1.1065	1.7692	2.7227	3.7481	3.0647	2.5258	2.1545	2.5316	3.0729

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	111.027	C1	C7	H8	108.612
C1	C7	C9	112.528	H2	C1	H3	107.184
H2	C1	H4	108.636	H2	C1	C7	111.767
H3	C1	H4	108.265	H3	C1	C7	111.130
H4	C1	C7	109.744	O5	C7	H8	110.678
O5	C7	C9	106.245	H6	O5	C7	107.498
C7	C9	H10	108.211	C7	C9	C15	114.199
C7	C9	H18	107.639	H8	C7	C9	107.702
C9	C15	C11	112.292	C9	C15	H16	109.204
C9	C15	H17	109.739	H10	C9	C15	110.409
H10	C9	H18	106.045	C11	C15	H16	110.035
C11	C15	H17	109.740	H12	C11	H13	107.660
H12	C11	H14	107.711	H12	C11	C15	112.227
H13	C11	H14	107.048	H13	C11	C15	111.005
H14	C11	C15	110.965	C15	C9	H18	109.980
H16	C15	H17	105.612

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.506
2	H	0.149
3	H	0.135
4	H	0.153
5	O	-0.405
6	H	0.298
7	C	0.069
8	H	0.083
9	C	-0.208
10	H	0.124
11	C	-0.482
12	H	0.144
13	H	0.148
14	H	0.148
15	C	-0.232
16	H	0.127
17	H	0.125
18	H	0.131

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

	x	y	z	Total
	-0.445	1.206	-0.440	1.359
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.355	-1.778	1.014
y	-1.778	-41.766	0.506
z	1.014	0.506	-39.545

Traceless
	x	y	z
x	5.300	-1.778	1.014
y	-1.778	-4.316	0.506
z	1.014	0.506	-0.985

Polar
3z²-r²	-1.969
x²-y²	6.411
xy	-1.778
xz	1.014
yz	0.506

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

	x	y	z
x	10.899	-0.181	0.007
y	-0.181	8.692	-0.067
z	0.007	-0.067	8.164

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G(2df,p)

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: LSDA/6-31G(2df,p)

States and conformations

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