CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-272.964968
Energy at 298.15K	-272.978354
Nuclear repulsion energy	245.128698

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3861	3685	10.97
2	A'	3125	2982	46.73
3	A'	3058	2918	63.21
4	A'	3049	2910	40.66
5	A'	3043	2904	25.77
6	A'	3027	2889	20.46
7	A'	2989	2853	60.80
8	A'	1547	1477	3.58
9	A'	1529	1459	9.65
10	A'	1518	1449	1.18
11	A'	1506	1437	0.82
12	A'	1503	1434	0.00
13	A'	1485	1417	3.84
14	A'	1428	1363	5.05
15	A'	1423	1358	0.86
16	A'	1372	1309	12.80
17	A'	1310	1251	41.37
18	A'	1252	1195	25.13
19	A'	1141	1089	4.39
20	A'	1100	1050	90.21
21	A'	1095	1045	0.18
22	A'	1063	1014	1.86
23	A'	1024	977	14.01
24	A'	914	872	4.20
25	A'	500	477	13.08
26	A'	367	350	0.06
27	A'	315	301	5.18
28	A'	134	128	1.73
29	A"	3119	2977	91.14
30	A"	3104	2962	57.84
31	A"	3078	2938	9.95
32	A"	3052	2913	3.68
33	A"	3017	2880	57.58
34	A"	1521	1451	9.80
35	A"	1354	1293	0.69
36	A"	1341	1280	0.72
37	A"	1317	1257	0.00
38	A"	1251	1194	0.61
39	A"	1200	1146	1.32
40	A"	1000	954	1.61
41	A"	870	830	0.02
42	A"	779	743	0.34
43	A"	739	705	4.08
44	A"	304	290	140.45
45	A"	249	238	0.36
46	A"	153	146	1.40
47	A"	100	95	4.53
48	A"	77	73	1.31

Unscaled Zero Point Vibrational Energy (zpe) 36650.4 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 34979.2 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 mPW1PW91/6-311G*

A	B	C
0.53115	0.03831	0.03695

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.297	-2.790	0.000
H2	2.179	-3.166	0.000
C3	1.409	-1.381	0.000
H4	1.958	-1.030	0.886
H5	1.958	-1.030	-0.886
C6	0.014	-0.799	0.000
H7	-0.518	-1.183	-0.877
H8	-0.518	-1.183	0.877
C9	0.000	0.723	0.000
H10	0.546	1.096	0.875
H11	0.546	1.096	-0.875
C12	-1.406	1.313	0.000
H13	-1.952	0.941	0.874
H14	-1.952	0.941	-0.874
C15	-1.414	2.834	0.000
H16	-0.905	3.235	0.881
H17	-0.905	3.235	-0.881
H18	-2.432	3.232	0.000

Atom - Atom Distances (Å)

	O1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	H17	H18
O1		0.9586	1.4141	2.0791	2.0791	2.3688	2.5782	2.5782	3.7453	4.0541	4.0541	4.9131	5.0249	5.0249	6.2442	6.4750	6.4750	7.0831
H2	0.9586		1.9444	2.3235	2.3235	3.2079	3.4607	3.4607	4.4581	4.6476	4.6476	5.7365	5.8910	5.8910	6.9942	7.1594	7.1594	7.8863
C3	1.4141	1.9444		1.1002	1.1002	1.5118	2.1268	2.1268	2.5321	2.7651	2.7651	3.8956	4.1780	4.1780	5.0733	5.2376	5.2376	6.0023
H4	2.0791	2.3235	1.1002		1.7727	2.1496	3.0441	2.4816	2.7737	2.5522	3.1011	4.1938	4.3794	4.7200	5.2050	5.1365	5.4321	6.1822
H5	2.0791	2.3235	1.1002	1.7727		2.1496	2.4816	3.0441	2.7737	3.1011	2.5522	4.1938	4.7200	4.3794	5.2050	5.4321	5.1365	6.1822
C6	2.3688	3.2079	1.5118	2.1496	2.1496		1.0950	1.0950	1.5226	2.1551	2.1551	2.5445	2.7676	2.7676	3.9043	4.2301	4.2301	4.7149
H7	2.5782	3.4607	2.1268	3.0441	2.4816	1.0950		1.7532	2.1615	3.0661	2.5163	2.7902	3.1042	2.5633	4.2088	4.7705	4.4349	4.8911
H8	2.5782	3.4607	2.1268	2.4816	3.0441	1.0950	1.7532		2.1615	2.5163	3.0661	2.7902	2.5633	3.1042	4.2088	4.4349	4.7705	4.8911
C9	3.7453	4.4581	2.5321	2.7737	2.7737	1.5226	2.1615	2.1615		1.0974	1.0974	1.5241	2.1503	2.1503	2.5412	2.8113	2.8113	3.4939
H10	4.0541	4.6476	2.7651	2.5522	3.1011	2.1551	3.0661	2.5163	1.0974		1.7507	2.1502	2.5037	3.0544	2.7626	2.5844	3.1248	3.7679
H11	4.0541	4.6476	2.7651	3.1011	2.5522	2.1551	2.5163	3.0661	1.0974	1.7507		2.1502	3.0544	2.5037	2.7626	3.1248	2.5844	3.7679
C12	4.9131	5.7365	3.8956	4.1938	4.1938	2.5445	2.7902	2.7902	1.5241	2.1502	2.1502		1.0959	1.0959	1.5218	2.1728	2.1728	2.1764
H13	5.0249	5.8910	4.1780	4.3794	4.7200	2.7676	3.1042	2.5633	2.1503	2.5037	3.0544	1.0959		1.7483	2.1534	2.5211	3.0719	2.4980
H14	5.0249	5.8910	4.1780	4.7200	4.3794	2.7676	2.5633	3.1042	2.1503	3.0544	2.5037	1.0959	1.7483		2.1534	3.0719	2.5211	2.4980
C15	6.2442	6.9942	5.0733	5.2050	5.2050	3.9043	4.2088	4.2088	2.5412	2.7626	2.7626	1.5218	2.1534	2.1534		1.0936	1.0936	1.0924
H16	6.4750	7.1594	5.2376	5.1365	5.4321	4.2301	4.7705	4.4349	2.8113	2.5844	3.1248	2.1728	2.5211	3.0719	1.0936		1.7622	1.7628
H17	6.4750	7.1594	5.2376	5.4321	5.1365	4.2301	4.4349	4.7705	2.8113	3.1248	2.5844	2.1728	3.0719	2.5211	1.0936	1.7622		1.7628
H18	7.0831	7.8863	6.0023	6.1822	6.1822	4.7149	4.8911	4.8911	3.4939	3.7679	3.7679	2.1764	2.4980	2.4980	1.0924	1.7628	1.7628

picture of 1-Pentanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	110.945	O1	C3	H5	110.945
O1	C3	C6	108.066	H2	O1	C3	108.538
C3	C6	H7	108.286	C3	C6	H8	108.286
C3	C6	C9	113.117	H4	C3	H5	107.347
H4	C3	C6	109.769	H5	C3	C6	109.769
C6	C9	H10	109.614	C6	C9	H11	109.614
C6	C9	C12	113.262	H7	C6	H8	106.372
H7	C6	C9	110.263	H8	C6	C9	110.263
C9	C12	H13	109.218	C9	C12	H14	109.218
C9	C12	C15	113.086	H10	C9	H11	105.819
H10	C9	C12	109.131	H11	C9	C12	109.131
C12	C15	H16	111.301	C12	C15	H17	111.301
C12	C15	H18	111.663	H13	C12	H14	105.814
H13	C12	C15	109.622	H14	C12	C15	109.622
H16	C15	H17	107.361	H16	C15	H18	107.497
H17	C15	H18	107.497

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.582
2	H	0.392
3	C	-0.170
4	H	0.189
5	H	0.189
6	C	-0.460
7	H	0.226
8	H	0.226
9	C	-0.439
10	H	0.212
11	H	0.212
12	C	-0.433
13	H	0.217
14	H	0.217
15	C	-0.653
16	H	0.218
17	H	0.218
18	H	0.223

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

	x	y	z	Total
	1.401	0.698	0.000	1.565
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.556	-4.402	0.000
y	-4.402	-43.276	0.000
z	0.000	0.000	-39.583

Traceless
	x	y	z
x	6.873	-4.402	0.000
y	-4.402	-6.206	0.000
z	0.000	0.000	-0.667

Polar
3z²-r²	-1.334
x²-y²	8.719
xy	-4.402
xz	0.000
yz	0.000

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>	299.855
(<r²>)^1/2	17.316

All results from a given calculation for C₅H₁₂O (1-Pentanol)

using model chemistry: mPW1PW91/6-311G*

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 (1-Pentanol)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for C₅H₁₂O (1-Pentanol)