CCCBDB calculation results Page

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

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-271.416623
Energy at 298.15K	-271.430118
HF Energy	-271.416623
Nuclear repulsion energy	253.649790

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 wB97X-D/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3604	3416	0.38
2	A	3179	3013	19.41
3	A	3161	2996	70.18
4	A	3155	2990	28.61
5	A	3151	2987	18.82
6	A	3146	2982	1.93
7	A	3117	2954	2.23
8	A	3100	2938	24.39
9	A	3083	2922	21.51
10	A	3080	2919	6.32
11	A	3078	2917	23.06
12	A	3023	2865	48.80
13	A	1576	1494	17.42
14	A	1573	1491	9.34
15	A	1570	1488	7.23
16	A	1565	1484	3.71
17	A	1559	1478	2.18
18	A	1548	1467	1.39
19	A	1472	1396	8.60
20	A	1466	1389	7.02
21	A	1457	1381	28.71
22	A	1427	1352	9.26
23	A	1408	1334	3.56
24	A	1377	1305	1.25
25	A	1360	1289	17.18
26	A	1329	1260	7.35
27	A	1283	1216	21.29
28	A	1220	1157	18.10
29	A	1169	1108	21.71
30	A	1126	1067	43.57
31	A	1104	1046	2.04
32	A	1053	998	2.53
33	A	1041	987	2.36
34	A	979	928	12.43
35	A	933	885	24.92
36	A	918	870	10.22
37	A	855	810	0.67
38	A	774	734	5.49
39	A	488	463	9.13
40	A	457	433	0.45
41	A	408	386	10.37
42	A	336	319	0.66
43	A	295	279	142.76
44	A	263	249	2.17
45	A	242	229	1.12
46	A	194	184	2.87
47	A	116	110	0.02
48	A	74	70	0.81

Unscaled Zero Point Vibrational Energy (zpe) 36943.5 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 35015.1 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 wB97X-D/3-21G*

A	B	C
0.22937	0.05769	0.04967

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.471	1.315	0.211
H2	-0.775	2.093	-0.119
H3	-2.475	1.594	-0.132
H4	-1.475	1.277	1.305
O5	-2.004	-1.084	0.095
H6	-2.909	-0.867	-0.213
C7	-1.080	-0.060	-0.344
H8	-1.026	0.009	-1.444
C9	0.285	-0.513	0.167
H10	0.248	-0.545	1.263
C11	2.802	-0.171	0.145
H12	3.618	0.479	-0.187
H13	2.848	-0.250	1.237
H14	2.966	-1.170	-0.275
C15	1.439	0.383	-0.300
H16	1.415	0.467	-1.394
H17	1.311	1.395	0.104
H18	0.441	-1.540	-0.183

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0942	1.0971	1.0946	2.4605	2.6477	1.5336	2.1548	2.5351	2.7422	4.5241	5.1722	4.7071	5.1085	3.0974	3.4099	2.7846	3.4586
H2	1.0942		1.7716	1.7837	3.4130	3.6501	2.1861	2.4824	2.8279	3.1489	4.2417	4.6809	4.5233	4.9668	2.8032	3.0118	2.2109	3.8316
H3	1.0971	1.7716		1.7788	2.7282	2.5000	2.1743	2.5168	3.4852	3.7326	5.5710	6.1944	5.7974	6.1045	4.1002	4.2429	3.7983	4.2810
H4	1.0946	1.7837	1.7788		2.7055	2.9931	2.1591	3.0604	2.7559	2.5074	4.6615	5.3660	4.5851	5.3106	3.4439	4.0367	3.0355	3.7175
O5	2.4605	3.4130	2.7282	2.7055		0.9802	1.4474	2.1257	2.3607	2.5936	4.8920	5.8422	5.0541	4.9846	3.7633	4.0395	4.1395	2.5032
H6	2.6477	3.6501	2.5000	2.9931	0.9802		2.0038	2.4142	3.2364	3.4998	5.7642	6.6646	5.9689	5.8833	4.5250	4.6774	4.7985	3.4176
C7	1.5336	2.1861	2.1743	2.1591	1.4474	2.0038		1.1039	1.5261	2.1398	3.9135	4.7311	4.2381	4.1957	2.5576	2.7583	2.8342	2.1280
H8	2.1548	2.4824	2.5168	3.0604	2.1257	2.4142	1.1039		2.1421	3.0428	4.1484	4.8343	4.7186	4.3236	2.7433	2.4848	3.1271	2.4782
C9	2.5351	2.8279	3.4852	2.7559	2.3607	3.2364	1.5261	2.1421		1.0971	2.5395	3.4952	2.7894	2.7953	1.5335	2.1625	2.1672	1.0962
H10	2.7422	3.1489	3.7326	2.5074	2.5936	3.4998	2.1398	3.0428	1.0971		2.8131	3.8092	2.6172	3.1854	2.1733	3.0742	2.4978	1.7663
C11	4.5241	4.2417	5.5710	4.6615	4.8920	5.7642	3.9135	4.1484	2.5395	2.8131		1.0952	1.0959	1.0958	1.5372	2.1675	2.1632	2.7479
H12	5.1722	4.6809	6.1944	5.3660	5.8422	6.6646	4.7311	4.8343	3.4952	3.8092	1.0952		1.7753	1.7757	2.1842	2.5119	2.4994	3.7638
H13	4.7071	4.5233	5.7974	4.5851	5.0541	5.9689	4.2381	4.7186	2.7894	2.6172	1.0959	1.7753		1.7736	2.1793	3.0808	2.5213	3.0775
H14	5.1085	4.9668	6.1045	5.3106	4.9846	5.8833	4.1957	4.3236	2.7953	3.1854	1.0958	1.7757	1.7736		2.1786	2.5172	3.0765	2.5531
C15	3.0974	2.8032	4.1002	3.4439	3.7633	4.5250	2.5576	2.7433	1.5335	2.1733	1.5372	2.1842	2.1793	2.1786		1.0982	1.0969	2.1694
H16	3.4099	3.0118	4.2429	4.0367	4.0395	4.6774	2.7583	2.4848	2.1625	3.0742	2.1675	2.5119	3.0808	2.5172	1.0982		1.7656	2.5381
H17	2.7846	2.2109	3.7983	3.0355	4.1395	4.7985	2.8342	3.1271	2.1672	2.4978	2.1632	2.4994	2.5213	3.0765	1.0969	1.7656		3.0745
H18	3.4586	3.8316	4.2810	3.7175	2.5032	3.4176	2.1280	2.4782	1.0962	1.7663	2.7479	3.7638	3.0775	2.5531	2.1694	2.5381	3.0745

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	111.219	C1	C7	H8	108.465
C1	C7	C9	111.900	H2	C1	H3	107.889
H2	C1	H4	109.164	H2	C1	C7	111.495
H3	C1	H4	108.510	H3	C1	C7	110.385
H4	C1	C7	109.335	O5	C7	H8	112.156
O5	C7	C9	105.076	H6	O5	C7	109.758
C7	C9	H10	108.205	C7	C9	C15	113.420
C7	C9	H18	107.348	H8	C7	C9	107.994
C9	C15	C11	111.588	C9	C15	H16	109.395
C9	C15	H17	109.838	H10	C9	C15	110.308
H10	C9	H18	107.275	C11	C15	H16	109.542
C11	C15	H17	109.276	H12	C11	H13	108.238
H12	C11	H14	108.279	H12	C11	C15	111.036
H13	C11	H14	108.037	H13	C11	C15	110.600
H14	C11	C15	110.550	C15	C9	H18	110.055
H16	C15	H17	107.096

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.625
2	H	0.209
3	H	0.196
4	H	0.221
5	O	-0.579
6	H	0.347
7	C	0.005
8	H	0.187
9	C	-0.388
10	H	0.213
11	C	-0.603
12	H	0.206
13	H	0.207
14	H	0.207
15	C	-0.439
16	H	0.204
17	H	0.207
18	H	0.225

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

	x	y	z	Total
	-0.474	1.423	-0.770	1.686
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.812	-2.007	1.867
y	-2.007	-42.093	0.815
z	1.867	0.815	-39.246

Traceless
	x	y	z
x	5.858	-2.007	1.867
y	-2.007	-5.064	0.815
z	1.867	0.815	-0.794

Polar
3z²-r²	-1.587
x²-y²	7.281
xy	-2.007
xz	1.867
yz	0.815

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

	x	y	z
x	9.363	-0.045	0.035
y	-0.045	7.488	-0.093
z	0.035	-0.093	7.095

<r²> (average value of r²) Å²

<r²>	239.153
(<r²>)^1/2	15.465

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

using model chemistry: wB97X-D/3-21G*

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: wB97X-D/3-21G*

States and conformations

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