CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-272.977845
Energy at 298.15K	-272.991379
HF Energy	-272.977845
Nuclear repulsion energy	255.080911

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3916	3746	21.13
2	A	3136	3000	29.53
3	A	3124	2988	38.35
4	A	3118	2982	61.92
5	A	3115	2979	50.70
6	A	3096	2962	21.95
7	A	3069	2936	3.22
8	A	3047	2914	44.34
9	A	3045	2912	33.00
10	A	3041	2909	24.08
11	A	3035	2903	13.62
12	A	2979	2850	53.81
13	A	1517	1451	6.64
14	A	1508	1442	7.44
15	A	1504	1439	1.33
16	A	1503	1438	5.43
17	A	1500	1435	7.13
18	A	1484	1420	1.04
19	A	1439	1376	15.21
20	A	1423	1361	1.63
21	A	1419	1357	33.93
22	A	1401	1340	2.95
23	A	1381	1321	3.84
24	A	1338	1279	3.57
25	A	1321	1263	21.17
26	A	1299	1242	11.36
27	A	1254	1199	11.57
28	A	1192	1140	15.07
29	A	1162	1112	35.88
30	A	1115	1066	50.20
31	A	1105	1057	1.85
32	A	1057	1011	3.48
33	A	1016	972	2.83
34	A	976	933	9.89
35	A	927	887	19.78
36	A	885	846	0.94
37	A	848	811	0.15
38	A	759	726	3.01
39	A	496	475	8.76
40	A	458	438	1.54
41	A	420	401	9.55
42	A	329	315	0.42
43	A	302	289	114.96
44	A	270	259	0.32
45	A	245	235	1.76
46	A	189	181	1.73
47	A	111	106	0.06
48	A	92	88	0.48

Unscaled Zero Point Vibrational Energy (zpe) 36481.6 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 34894.6 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/6-311G**

A	B	C
0.23432	0.05800	0.04989

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.502	1.296	0.203
H2	-0.831	2.088	-0.141
H3	-2.511	1.545	-0.143
H4	-1.508	1.288	1.296
O5	-1.985	-1.080	0.091
H6	-2.858	-0.853	-0.228
C7	-1.079	-0.070	-0.327
H8	-1.045	-0.024	-1.428
C9	0.292	-0.506	0.170
H10	0.263	-0.549	1.265
C11	2.803	-0.157	0.136
H12	3.613	0.499	-0.193
H13	2.866	-0.249	1.225
H14	2.978	-1.149	-0.291
C15	1.441	0.387	-0.289
H16	1.412	0.486	-1.381
H17	1.315	1.396	0.117
H18	0.456	-1.530	-0.181

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0933	1.0948	1.0936	2.4276	2.5775	1.5254	2.1471	2.5431	2.7658	4.5444	5.1921	4.7445	5.1277	3.1193	3.4142	2.8199	3.4598
H2	1.0933		1.7648	1.7786	3.3800	3.5729	2.1807	2.4828	2.8443	3.1828	4.2813	4.7206	4.5823	5.0014	2.8425	3.0231	2.2696	3.8410
H3	1.0948	1.7648		1.7729	2.6877	2.4248	2.1661	2.5021	3.4869	3.7499	5.5867	6.2127	5.8305	6.1159	4.1204	4.2475	3.8370	4.2731
H4	1.0936	1.7786	1.7729		2.6994	2.9546	2.1595	3.0584	2.7792	2.5515	4.6921	5.3909	4.6361	5.3459	3.4669	4.0417	3.0607	3.7388
O5	2.4276	3.3800	2.6877	2.6994		0.9568	1.4196	2.0747	2.3489	2.5912	4.8763	5.8233	5.0502	4.9781	3.7464	4.0197	4.1257	2.4967
H6	2.5775	3.5729	2.4248	2.9546	0.9568		1.9456	2.3260	3.1932	3.4732	5.7151	6.6107	5.9359	5.8436	4.4746	4.6208	4.7528	3.3824
C7	1.5254	2.1807	2.1661	2.1595	1.4196	1.9456		1.1016	1.5221	2.1373	3.9110	4.7288	4.2433	4.1985	2.5619	2.7615	2.8425	2.1237
H8	2.1471	2.4828	2.5021	3.0584	2.0747	2.3260	1.1016		2.1381	3.0395	4.1562	4.8477	4.7310	4.3294	2.7653	2.5101	3.1581	2.4649
C9	2.5431	2.8443	3.4869	2.7792	2.3489	3.1932	1.5221	2.1381		1.0965	2.5359	3.4892	2.7939	2.8005	1.5268	2.1553	2.1611	1.0949
H10	2.7658	3.1828	3.7499	2.5515	2.5912	3.4732	2.1373	3.0395	1.0965		2.8069	3.8006	2.6202	3.1864	2.1635	3.0648	2.4917	1.7583
C11	4.5444	4.2813	5.5867	4.6921	4.8763	5.7151	3.9110	4.1562	2.5359	2.8069		1.0930	1.0940	1.0939	1.5275	2.1568	2.1517	2.7378
H12	5.1921	4.7206	6.2127	5.3909	5.8233	6.6107	4.7288	4.8477	3.4892	3.8006	1.0930		1.7680	1.7683	2.1771	2.5016	2.4869	3.7531
H13	4.7445	4.5823	5.8305	4.6361	5.0502	5.9359	4.2433	4.7310	2.7939	2.6202	1.0940	1.7680		1.7665	2.1743	3.0731	2.5180	3.0702
H14	5.1277	5.0014	6.1159	5.3459	4.9781	5.8436	4.1985	4.3294	2.8005	3.1864	1.0939	1.7683	1.7665		2.1731	2.5124	3.0678	2.5533
C15	3.1193	2.8425	4.1204	3.4669	3.7464	4.4746	2.5619	2.7653	1.5268	2.1635	1.5275	2.1771	2.1743	2.1731		1.0965	1.0951	2.1587
H16	3.4142	3.0231	4.2475	4.0417	4.0197	4.6208	2.7615	2.5101	2.1553	3.0648	2.1568	2.5016	3.0731	2.5124	1.0965		1.7558	2.5336
H17	2.8199	2.2696	3.8370	3.0607	4.1257	4.7528	2.8425	3.1581	2.1611	2.4917	2.1517	2.4869	2.5180	3.0678	1.0951	1.7558		3.0647
H18	3.4598	3.8410	4.2731	3.7388	2.4967	3.3824	2.1237	2.4649	1.0949	1.7583	2.7378	3.7531	3.0702	2.5533	2.1587	2.5336	3.0647

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	110.983	C1	C7	H8	108.558
C1	C7	C9	113.124	H2	C1	H3	107.525
H2	C1	H4	108.847	H2	C1	C7	111.704
H3	C1	H4	108.226	H3	C1	C7	110.443
H4	C1	C7	109.994	O5	C7	H8	110.111
O5	C7	C9	105.918	H6	O5	C7	108.336
C7	C9	H10	108.313	C7	C9	C15	114.335
C7	C9	H18	107.363	H8	C7	C9	108.084
C9	C15	C11	112.257	C9	C15	H16	109.395
C9	C15	H17	109.928	H10	C9	C15	110.043
H10	C9	H18	106.723	C11	C15	H16	109.465
C11	C15	H17	109.146	H12	C11	H13	107.888
H12	C11	H14	107.925	H12	C11	C15	111.284
H13	C11	H14	107.686	H13	C11	C15	110.998
H14	C11	C15	110.907	C15	C9	H18	109.758
H16	C15	H17	106.482

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.317
2	H	0.117
3	H	0.104
4	H	0.123
5	O	-0.400
6	H	0.237
7	C	0.018
8	H	0.102
9	C	-0.233
10	H	0.120
11	C	-0.315
12	H	0.117
13	H	0.114
14	H	0.115
15	C	-0.265
16	H	0.114
17	H	0.119
18	H	0.129

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

	x	y	z	Total
	-0.385	1.311	-0.774	1.570
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.961	-1.701	1.847
y	-1.701	-42.461	0.792
z	1.847	0.792	-39.792

Traceless
	x	y	z
x	5.165	-1.701	1.847
y	-1.701	-4.584	0.792
z	1.847	0.792	-0.581

Polar
3z²-r²	-1.162
x²-y²	6.500
xy	-1.701
xz	1.847
yz	0.792

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

	x	y	z
x	10.710	-0.201	0.064
y	-0.201	8.809	-0.087
z	0.064	-0.087	8.287

<r²> (average value of r²) Å²

<r²>	238.301
(<r²>)^1/2	15.437

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

using model chemistry: wB97X-D/6-311G**

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/6-311G**

States and conformations

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