CCCBDB calculation results Page

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

Energy calculated at TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-273.098285
Energy at 298.15K	-273.111547
HF Energy	-273.098285
Nuclear repulsion energy	254.371438

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 TPSSh/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3778	3658	9.43
2	A	3096	2998	33.73
3	A	3086	2988	45.61
4	A	3084	2986	73.84
5	A	3077	2979	33.28
6	A	3060	2963	27.17
7	A	3031	2935	3.11
8	A	3020	2924	51.92
9	A	3016	2920	21.79
10	A	3015	2920	36.24
11	A	3004	2909	7.82
12	A	2949	2856	47.46
13	A	1520	1472	5.13
14	A	1511	1463	5.61
15	A	1508	1460	1.82
16	A	1506	1458	4.48
17	A	1502	1455	2.05
18	A	1491	1444	0.36
19	A	1419	1374	5.03
20	A	1417	1373	19.20
21	A	1409	1364	9.35
22	A	1387	1343	6.90
23	A	1367	1324	2.20
24	A	1328	1286	0.64
25	A	1309	1267	15.07
26	A	1280	1240	5.39
27	A	1245	1205	16.68
28	A	1185	1148	12.38
29	A	1136	1100	20.82
30	A	1093	1058	45.84
31	A	1074	1040	8.12
32	A	1031	998	5.23
33	A	998	966	5.17
34	A	953	923	16.17
35	A	904	876	24.50
36	A	868	841	0.26
37	A	830	804	0.12
38	A	738	715	2.45
39	A	474	459	6.73
40	A	432	418	1.34
41	A	398	386	9.58
42	A	308	298	1.83
43	A	255	247	22.84
44	A	252	244	73.95
45	A	237	229	3.36
46	A	173	168	1.41
47	A	109	105	0.01
48	A	80	77	0.60

Unscaled Zero Point Vibrational Energy (zpe) 35970.2 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 34830.0 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 TPSSh/cc-pVTZ

A	B	C
0.23288	0.05750	0.04963

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.581	1.289	0.207
H2	-0.955	2.117	-0.123
H3	-2.598	1.487	-0.144
H4	-1.595	1.266	1.299
O5	-1.980	-1.107	0.096
H6	-2.864	-0.894	-0.231
C7	-1.087	-0.065	-0.326
H8	-1.071	-0.038	-1.424
C9	0.310	-0.485	0.158
H10	0.294	-0.534	1.250
C11	2.839	-0.148	0.159
H12	3.664	0.482	-0.182
H13	2.873	-0.193	1.249
H14	3.001	-1.157	-0.227
C15	1.479	0.400	-0.313
H16	1.476	0.452	-1.405
H17	1.364	1.414	0.068
H18	0.491	-1.498	-0.211

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0891	1.0936	1.0918	2.4318	2.5699	1.5369	2.1637	2.5938	2.8159	4.6479	5.3206	4.8085	5.2120	3.2290	3.5560	2.9511	3.4977
H2	1.0891		1.7595	1.7761	3.3902	3.5669	2.1955	2.5198	2.9070	3.2365	4.4274	4.8998	4.6768	5.1358	2.9850	3.2131	2.4308	3.8941
H3	1.0936	1.7595		1.7705	2.6777	2.3979	2.1736	2.5090	3.5269	3.7938	5.6852	6.3417	5.8901	6.1922	4.2229	4.3883	3.9682	4.2957
H4	1.0918	1.7761	1.7705		2.6885	2.9354	2.1609	3.0640	2.8282	2.6102	4.7914	5.5189	4.7005	5.4147	3.5774	4.1717	3.2083	3.7775
O5	2.4318	3.3902	2.6777	2.6885		0.9660	1.4356	2.0688	2.3744	2.6141	4.9139	5.8696	5.0712	4.9917	3.7953	4.0779	4.1881	2.5201
H6	2.5699	3.5669	2.3979	2.9354	0.9660		1.9628	2.3175	3.2241	3.5066	5.7645	6.6710	5.9659	5.8707	4.5324	4.6933	4.8263	3.4083
C7	1.5369	2.1955	2.1736	2.1609	1.4356	1.9628		1.0987	1.5377	2.1478	3.9568	4.7844	4.2639	4.2326	2.6083	2.8289	2.8900	2.1343
H8	2.1637	2.5198	2.5090	3.0640	2.0688	2.3175	1.0987		2.1479	3.0437	4.2200	4.9228	4.7675	4.3898	2.8165	2.5942	3.2040	2.4582
C9	2.5938	2.9070	3.5269	2.8282	2.3744	3.2241	1.5377	2.1479		1.0934	2.5508	3.5061	2.8003	2.7996	1.5395	2.1635	2.1736	1.0930
H10	2.8159	3.2365	3.7938	2.6102	2.6141	3.5066	2.1478	3.0437	1.0934		2.7956	3.7992	2.6012	3.1456	2.1723	3.0693	2.5176	1.7617
C11	4.6479	4.4274	5.6852	4.7914	4.9139	5.7645	3.9568	4.2200	2.5508	2.7956		1.0919	1.0917	1.0921	1.5398	2.1596	2.1500	2.7339
H12	5.3206	4.8998	6.3417	5.5189	5.8696	6.6710	4.7844	4.9228	3.5061	3.7992	1.0919		1.7684	1.7678	2.1898	2.5067	2.4937	3.7399
H13	4.8085	4.6768	5.8901	4.7005	5.0712	5.9659	4.2639	4.7675	2.8003	2.6012	1.0917	1.7684		1.7670	2.1757	3.0681	2.5011	3.0839
H14	5.2120	5.1358	6.1922	5.4147	4.9917	5.8707	4.2326	4.3898	2.7996	3.1456	1.0921	1.7678	1.7670		2.1784	2.5107	3.0617	2.5335
C15	3.2290	2.9850	4.2229	3.5774	3.7953	4.5324	2.6083	2.8165	1.5395	2.1723	1.5398	2.1898	2.1757	2.1784		1.0937	1.0893	2.1420
H16	3.5560	3.2131	4.3883	4.1717	4.0779	4.6933	2.8289	2.5942	2.1635	3.0693	2.1596	2.5067	3.0681	2.5107	1.0937		1.7625	2.4899
H17	2.9511	2.4308	3.9682	3.2083	4.1881	4.8263	2.8900	3.2040	2.1736	2.5176	2.1500	2.4937	2.5011	3.0617	1.0893	1.7625		3.0528
H18	3.4977	3.8941	4.2957	3.7775	2.5201	3.4083	2.1343	2.4582	1.0930	1.7617	2.7339	3.7399	3.0839	2.5335	2.1420	2.4899	3.0528

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	109.747	C1	C7	H8	109.233
C1	C7	C9	115.051	H2	C1	H3	107.425
H2	C1	H4	109.046	H2	C1	C7	112.329
H3	C1	H4	108.217	H3	C1	C7	110.305
H4	C1	C7	109.415	O5	C7	H8	108.714
O5	C7	C9	105.939	H6	O5	C7	108.037
C7	C9	H10	108.254	C7	C9	C15	115.906
C7	C9	H18	107.241	H8	C7	C9	107.961
C9	C15	C11	111.860	C9	C15	H16	109.324
C9	C15	H17	110.370	H10	C9	C15	110.033
H10	C9	H18	107.359	C11	C15	H16	109.002
C11	C15	H17	108.505	H12	C11	H13	108.161
H12	C11	H14	108.084	H12	C11	C15	111.498
H13	C11	H14	108.026	H13	C11	C15	110.380
H14	C11	C15	110.576	C15	C9	H18	107.703
H16	C15	H17	107.677

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.212
2	H	0.061
3	H	0.055
4	H	0.074
5	O	-0.350
6	H	0.191
7	C	0.130
8	H	0.029
9	C	-0.076
10	H	0.052
11	C	-0.229
12	H	0.073
13	H	0.069
14	H	0.069
15	C	-0.117
16	H	0.056
17	H	0.062
18	H	0.062

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

	x	y	z	Total
	-0.305	1.289	-0.701	1.498
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	11.697	-0.183	0.061
y	-0.183	9.466	-0.090
z	0.061	-0.090	8.758

<r²> (average value of r²) Å²

<r²>	239.827
(<r²>)^1/2	15.486

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

using model chemistry: TPSSh/cc-pVTZ

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: TPSSh/cc-pVTZ

States and conformations

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