CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-272.941740
Energy at 298.15K	-272.955163
Nuclear repulsion energy	254.848288

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3890	3702	20.01
2	A	3156	3004	25.30
3	A	3144	2992	35.52
4	A	3140	2989	60.12
5	A	3135	2984	28.31
6	A	3115	2965	28.36
7	A	3087	2938	3.39
8	A	3062	2915	51.54
9	A	3060	2912	21.10
10	A	3059	2911	33.84
11	A	3049	2902	11.87
12	A	2998	2854	49.40
13	A	1517	1444	9.60
14	A	1508	1436	7.96
15	A	1507	1434	1.12
16	A	1505	1433	9.56
17	A	1502	1429	1.91
18	A	1490	1418	0.56
19	A	1433	1364	20.08
20	A	1423	1355	3.80
21	A	1420	1352	26.29
22	A	1396	1329	5.37
23	A	1378	1312	4.90
24	A	1332	1268	0.80
25	A	1312	1249	16.96
26	A	1287	1225	6.49
27	A	1248	1188	16.23
28	A	1191	1133	14.95
29	A	1158	1102	36.52
30	A	1106	1053	34.77
31	A	1104	1051	22.45
32	A	1059	1008	3.26
33	A	1012	963	4.42
34	A	974	927	9.29
35	A	925	880	22.53
36	A	881	838	0.56
37	A	847	807	0.13
38	A	751	714	3.01
39	A	493	469	7.70
40	A	451	430	1.69
41	A	415	395	9.99
42	A	322	307	1.39
43	A	284	271	123.61
44	A	264	251	2.16
45	A	247	235	1.30
46	A	184	175	1.78
47	A	114	109	0.04
48	A	80	76	0.63

Unscaled Zero Point Vibrational Energy (zpe) 36507.3 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 34747.6 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 mPW1PW91/6-31+G**

A	B	C
0.23390	0.05777	0.04981

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.528	1.289	0.205
H2	-0.865	2.091	-0.128
H3	-2.535	1.532	-0.152
H4	-1.547	1.281	1.299
O5	-1.977	-1.094	0.079
H6	-2.867	-0.849	-0.190
C7	-1.077	-0.065	-0.325
H8	-1.043	-0.024	-1.426
C9	0.296	-0.491	0.179
H10	0.271	-0.512	1.276
C11	2.809	-0.150	0.143
H12	3.624	0.489	-0.210
H13	2.874	-0.199	1.235
H14	2.986	-1.159	-0.242
C15	1.451	0.381	-0.304
H16	1.427	0.443	-1.400
H17	1.328	1.406	0.063
H18	0.456	-1.525	-0.146

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	1.0953	1.0940	2.4272	2.5531	1.5224	2.1491	2.5487	2.7619	4.5705	5.2305	4.7594	5.1543	3.1561	3.4682	2.8623	3.4610
H2	1.0933		1.7614	1.7771	3.3794	3.5577	2.1754	2.4878	2.8478	3.1686	4.3123	4.7670	4.5912	5.0401	2.8845	3.0966	2.3054	3.8500
H3	1.0953	1.7614		1.7731	2.6939	2.4043	2.1695	2.5039	3.4950	3.7537	5.6104	6.2469	5.8457	6.1421	4.1517	4.2947	3.8710	4.2766
H4	1.0940	1.7771	1.7731		2.7041	2.9153	2.1611	3.0630	2.7911	2.5538	4.7288	5.4445	4.6624	5.3735	3.5170	4.1029	3.1318	3.7385
O5	2.4272	3.3794	2.6939	2.7041		0.9617	1.4250	2.0686	2.3528	2.6119	4.8783	5.8267	5.0657	4.9729	3.7507	4.0165	4.1433	2.4804
H6	2.5531	3.5577	2.4043	2.9153	0.9617		1.9592	2.3523	3.2041	3.4799	5.7288	6.6272	5.9505	5.8609	4.4910	4.6446	4.7693	3.3909
C7	1.5224	2.1754	2.1695	2.1611	1.4250	1.9592		1.1022	1.5228	2.1398	3.9148	4.7343	4.2491	4.2076	2.5666	2.7718	2.8453	2.1241
H8	2.1491	2.4878	2.5039	3.0630	2.0686	2.3523	1.1022		2.1419	3.0440	4.1616	4.8501	4.7382	4.3496	2.7645	2.5143	3.1439	2.4773
C9	2.5487	2.8478	3.4950	2.7911	2.3528	3.2041	1.5228	2.1419		1.0972	2.5370	3.4912	2.8010	2.8035	1.5261	2.1557	2.1629	1.0959
H10	2.7619	3.1686	3.7537	2.5538	2.6119	3.4799	2.1398	3.0440	1.0972		2.8033	3.8016	2.6220	3.1771	2.1651	3.0676	2.5037	1.7562
C11	4.5705	4.3123	5.6104	4.7288	4.8783	5.7288	3.9148	4.1616	2.5370	2.8033		1.0935	1.0945	1.0944	1.5253	2.1544	2.1498	2.7413
H12	5.2305	4.7670	6.2469	5.4445	5.8267	6.6272	4.7343	4.8501	3.4912	3.8016	1.0935		1.7667	1.7671	2.1776	2.4987	2.4875	3.7546
H13	4.7594	4.5912	5.8457	4.6624	5.0657	5.9505	4.2491	4.7382	2.8010	2.6220	1.0945	1.7667		1.7652	2.1744	3.0731	2.5175	3.0844
H14	5.1543	5.0401	6.1421	5.3735	4.9729	5.8609	4.2076	4.3496	2.8035	3.1771	1.0944	1.7671	1.7652		2.1746	2.5164	3.0692	2.5581
C15	3.1561	2.8845	4.1517	3.5170	3.7507	4.4910	2.5666	2.7645	1.5261	2.1651	1.5253	2.1776	2.1744	2.1746		1.0976	1.0961	2.1559
H16	3.4682	3.0966	4.2947	4.1029	4.0165	4.6446	2.7718	2.5143	2.1557	3.0676	2.1544	2.4987	3.0731	2.5164	1.0976		1.7545	2.5274
H17	2.8623	2.3054	3.8710	3.1318	4.1433	4.7693	2.8453	3.1439	2.1629	2.5037	2.1498	2.4875	2.5175	3.0692	1.0961	1.7545		3.0654
H18	3.4610	3.8500	4.2766	3.7385	2.4804	3.3909	2.1241	2.4773	1.0959	1.7562	2.7413	3.7546	3.0844	2.5581	2.1559	2.5274	3.0654

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	110.833	C1	C7	H8	108.886
C1	C7	C9	113.645	H2	C1	H3	107.185
H2	C1	H4	108.675	H2	C1	C7	111.490
H3	C1	H4	108.164	H3	C1	C7	110.896
H4	C1	C7	110.308	O5	C7	H8	109.204
O5	C7	C9	105.858	H6	O5	C7	108.788
C7	C9	H10	108.427	C7	C9	C15	114.666
C7	C9	H18	107.289	H8	C7	C9	108.296
C9	C15	C11	112.488	C9	C15	H16	109.411
C9	C15	H17	110.071	H10	C9	C15	110.173
H10	C9	H18	106.402	C11	C15	H16	109.362
C11	C15	H17	109.093	H12	C11	H13	107.698
H12	C11	H14	107.738	H12	C11	C15	111.448
H13	C11	H14	107.496	H13	C11	C15	111.129
H14	C11	C15	111.148	C15	C9	H18	109.528
H16	C15	H17	106.218

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.623
2	H	0.168
3	H	0.155
4	H	0.182
5	O	-0.511
6	H	0.342
7	C	0.286
8	H	0.136
9	C	-0.461
10	H	0.169
11	C	-0.659
12	H	0.166
13	H	0.167
14	H	0.167
15	C	-0.175
16	H	0.160
17	H	0.156
18	H	0.176

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

	x	y	z	Total
	-0.280	1.514	-0.790	1.731
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.169	-2.135	1.867
y	-2.135	-42.944	0.864
z	1.867	0.864	-40.103

Traceless
	x	y	z
x	5.355	-2.135	1.867
y	-2.135	-4.808	0.864
z	1.867	0.864	-0.547

Polar
3z²-r²	-1.093
x²-y²	6.775
xy	-2.135
xz	1.867
yz	0.864

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	239.129
(<r²>)^1/2	15.464

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

using model chemistry: mPW1PW91/6-31+G**

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: mPW1PW91/6-31+G**

States and conformations

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