CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-272.823867
Energy at 298.15K	-272.837245
Nuclear repulsion energy	255.476252

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3809	3616	9.77
2	A	3167	3006	26.11
3	A	3155	2995	34.54
4	A	3151	2991	58.22
5	A	3144	2984	30.18
6	A	3123	2964	33.06
7	A	3097	2940	2.21
8	A	3074	2918	43.49
9	A	3070	2915	26.07
10	A	3070	2914	29.54
11	A	3060	2905	6.78
12	A	2994	2842	58.20
13	A	1539	1461	5.04
14	A	1529	1452	3.60
15	A	1529	1451	4.95
16	A	1524	1447	4.77
17	A	1520	1443	2.89
18	A	1511	1434	0.35
19	A	1454	1380	20.27
20	A	1440	1367	1.69
21	A	1434	1362	25.10
22	A	1410	1338	7.92
23	A	1394	1323	3.60
24	A	1339	1271	0.91
25	A	1324	1257	25.35
26	A	1297	1231	5.41
27	A	1259	1195	15.82
28	A	1199	1139	15.40
29	A	1170	1111	36.19
30	A	1117	1060	49.86
31	A	1115	1058	3.72
32	A	1069	1015	2.14
33	A	1016	965	5.01
34	A	978	929	6.20
35	A	930	882	18.49
36	A	884	839	0.82
37	A	852	808	0.27
38	A	752	714	3.19
39	A	486	462	8.84
40	A	444	422	0.95
41	A	411	390	10.63
42	A	312	296	27.41
43	A	306	291	94.69
44	A	261	248	0.32
45	A	242	230	0.48
46	A	174	165	1.54
47	A	114	109	0.01
48	A	80	76	0.52

Unscaled Zero Point Vibrational Energy (zpe) 36663.4 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 34804.5 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 B1B95/6-31G*

A	B	C
0.23504	0.05817	0.05013

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.516	1.286	0.204
H2	-0.851	2.087	-0.127
H3	-2.524	1.533	-0.147
H4	-1.532	1.272	1.297
O5	-1.973	-1.087	0.084
H6	-2.858	-0.830	-0.202
C7	-1.076	-0.068	-0.328
H8	-1.041	-0.023	-1.429
C9	0.294	-0.496	0.174
H10	0.264	-0.528	1.270
C11	2.801	-0.151	0.140
H12	3.615	0.492	-0.203
H13	2.866	-0.218	1.230
H14	2.976	-1.154	-0.262
C15	1.444	0.384	-0.296
H16	1.417	0.465	-1.390
H17	1.318	1.402	0.088
H18	0.456	-1.526	-0.161

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0927	1.0951	1.0933	2.4196	2.5386	1.5201	2.1461	2.5403	2.7562	4.5506	5.2079	4.7452	5.1332	3.1351	3.4379	2.8390	3.4543
H2	1.0927		1.7618	1.7762	3.3735	3.5421	2.1764	2.4869	2.8420	3.1679	4.2920	4.7428	4.5795	5.0171	2.8637	3.0617	2.2853	3.8431
H3	1.0951	1.7618		1.7715	2.6872	2.3875	2.1662	2.5022	3.4868	3.7454	5.5918	6.2259	5.8317	6.1217	4.1334	4.2676	3.8510	4.2706
H4	1.0933	1.7762	1.7715		2.6896	2.9034	2.1557	3.0579	2.7790	2.5436	4.7055	5.4174	4.6442	5.3515	3.4909	4.0705	3.0987	3.7298
O5	2.4196	3.3735	2.6872	2.6896		0.9650	1.4192	2.0713	2.3443	2.5929	4.8652	5.8138	5.0483	4.9617	3.7397	4.0090	4.1262	2.4809
H6	2.5386	3.5421	2.3875	2.9034	0.9650		1.9429	2.3365	3.1918	3.4651	5.7100	6.6066	5.9323	5.8435	4.4713	4.6220	4.7441	3.3870
C7	1.5201	2.1764	2.1662	2.1557	1.4192	1.9429		1.1022	1.5199	2.1351	3.9054	4.7251	4.2407	4.1950	2.5600	2.7610	2.8393	2.1215
H8	2.1461	2.4869	2.5022	3.0579	2.0713	2.3365	1.1022		2.1387	3.0396	4.1514	4.8413	4.7294	4.3330	2.7609	2.5059	3.1454	2.4716
C9	2.5403	2.8420	3.4868	2.7790	2.3443	3.1918	1.5199	2.1387		1.0963	2.5311	3.4855	2.7943	2.7959	1.5228	2.1518	2.1584	1.0952
H10	2.7562	3.1679	3.7454	2.5436	2.5929	3.4651	2.1351	3.0396	1.0963		2.8025	3.7997	2.6206	3.1765	2.1623	3.0636	2.4963	1.7546
C11	4.5506	4.2920	5.5918	4.7055	4.8652	5.7100	3.9054	4.1514	2.5311	2.8025		1.0928	1.0938	1.0938	1.5221	2.1524	2.1478	2.7346
H12	5.2079	4.7428	6.2259	5.4174	5.8138	6.6066	4.7251	4.8413	3.4855	3.7997	1.0928		1.7660	1.7665	2.1751	2.4973	2.4871	3.7486
H13	4.7452	4.5795	5.8317	4.6442	5.0483	5.9323	4.2407	4.7294	2.7943	2.6206	1.0938	1.7660		1.7638	2.1705	3.0700	2.5144	3.0743
H14	5.1332	5.0171	6.1217	5.3515	4.9617	5.8435	4.1950	4.3330	2.7959	3.1765	1.0938	1.7665	1.7638		2.1704	2.5142	3.0660	2.5492
C15	3.1351	2.8637	4.1334	3.4909	3.7397	4.4713	2.5600	2.7609	1.5228	2.1623	1.5221	2.1751	2.1705	2.1704		1.0968	1.0954	2.1545
H16	3.4379	3.0617	4.2676	4.0705	4.0090	4.6220	2.7610	2.5059	2.1518	3.0636	2.1524	2.4973	3.0700	2.5142	1.0968		1.7525	2.5290
H17	2.8390	2.2853	3.8510	3.0987	4.1262	4.7441	2.8393	3.1454	2.1584	2.4963	2.1478	2.4871	2.5144	3.0660	1.0954	1.7525		3.0621
H18	3.4543	3.8431	4.2706	3.7298	2.4809	3.3870	2.1215	2.4716	1.0952	1.7546	2.7346	3.7486	3.0743	2.5492	2.1545	2.5290	3.0621

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	110.763	C1	C7	H8	108.805
C1	C7	C9	113.360	H2	C1	H3	107.280
H2	C1	H4	108.692	H2	C1	C7	111.768
H3	C1	H4	108.095	H3	C1	C7	110.808
H4	C1	C7	110.076	O5	C7	H8	109.833
O5	C7	C9	105.755	H6	O5	C7	107.630
C7	C9	H10	108.306	C7	C9	C15	114.566
C7	C9	H18	107.319	H8	C7	C9	108.243
C9	C15	C11	112.458	C9	C15	H16	109.377
C9	C15	H17	109.981	H10	C9	C15	110.232
H10	C9	H18	106.380	C11	C15	H16	109.475
C11	C15	H17	109.197	H12	C11	H13	107.729
H12	C11	H14	107.778	H12	C11	C15	111.518
H13	C11	H14	107.467	H13	C11	C15	111.083
H14	C11	C15	111.083	C15	C9	H18	109.684
H16	C15	H17	106.155

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.511
2	H	0.165
3	H	0.150
4	H	0.172
5	O	-0.638
6	H	0.398
7	C	0.108
8	H	0.129
9	C	-0.295
10	H	0.159
11	C	-0.488
12	H	0.161
13	H	0.161
14	H	0.162
15	C	-0.310
16	H	0.153
17	H	0.156
18	H	0.168

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

	x	y	z	Total
	-0.408	1.299	-0.718	1.539
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.178	-1.748	1.769
y	-1.748	-41.797	0.760
z	1.769	0.760	-39.253

Traceless
	x	y	z
x	5.346	-1.748	1.769
y	-1.748	-4.581	0.760
z	1.769	0.760	-0.765

Polar
3z²-r²	-1.531
x²-y²	6.618
xy	-1.748
xz	1.769
yz	0.760

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

	x	y	z
x	9.943	-0.092	0.044
y	-0.092	8.042	-0.073
z	0.044	-0.073	7.592

<r²> (average value of r²) Å²

<r²>	237.137
(<r²>)^1/2	15.399

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

using model chemistry: B1B95/6-31G*

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: B1B95/6-31G*

States and conformations

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