CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-272.926108
Energy at 298.15K	-272.939453
Nuclear repulsion energy	244.855610

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3902	3712	19.91
2	A'	3150	2997	35.04
3	A'	3070	2921	51.34
4	A'	3064	2916	33.22
5	A'	3057	2909	22.03
6	A'	3040	2893	16.47
7	A'	2993	2848	56.77
8	A'	1547	1472	3.93
9	A'	1526	1452	5.85
10	A'	1517	1443	0.49
11	A'	1506	1433	0.79
12	A'	1503	1430	0.13
13	A'	1478	1406	8.28
14	A'	1429	1359	2.63
15	A'	1422	1353	1.01
16	A'	1367	1301	11.38
17	A'	1302	1239	33.25
18	A'	1244	1184	25.93
19	A'	1145	1089	11.36
20	A'	1106	1052	80.57
21	A'	1095	1042	0.45
22	A'	1063	1011	0.43
23	A'	1022	973	16.56
24	A'	914	870	4.09
25	A'	498	474	12.03
26	A'	366	348	0.06
27	A'	315	300	4.54
28	A'	135	128	1.49
29	A"	3143	2991	58.51
30	A"	3123	2971	54.76
31	A"	3100	2950	11.39
32	A"	3074	2925	3.50
33	A"	3025	2879	59.32
34	A"	1516	1442	7.17
35	A"	1345	1279	0.73
36	A"	1331	1266	0.91
37	A"	1310	1246	0.02
38	A"	1247	1187	0.62
39	A"	1201	1143	1.12
40	A"	996	947	1.41
41	A"	867	825	0.00
42	A"	779	741	0.34
43	A"	742	706	4.21
44	A"	279	266	123.70
45	A"	251	239	1.20
46	A"	154	146	1.65
47	A"	101	96	4.39
48	A"	77	74	1.13

Unscaled Zero Point Vibrational Energy (zpe) 36716.8 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 34936.1 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 mPW1PW91/6-31G**

A	B	C
0.52997	0.03821	0.03686

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.299	-2.794	0.000
H2	2.185	-3.163	0.000
C3	1.409	-1.385	0.000
H4	1.958	-1.027	0.885
H5	1.958	-1.027	-0.885
C6	0.010	-0.802	0.000
H7	-0.523	-1.184	-0.878
H8	-0.523	-1.184	0.878
C9	0.000	0.723	0.000
H10	0.547	1.095	0.877
H11	0.547	1.095	-0.877
C12	-1.406	1.316	0.000
H13	-1.953	0.945	0.876
H14	-1.953	0.945	-0.876
C15	-1.413	2.840	0.000
H16	-0.901	3.237	0.882
H17	-0.901	3.237	-0.882
H18	-2.431	3.237	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		0.9606	1.4135	2.0843	2.0843	2.3729	2.5854	2.5854	3.7495	4.0569	4.0569	4.9205	5.0325	5.0325	6.2524	6.4803	6.4803	7.0915
H2	0.9606		1.9401	2.3241	2.3241	3.2107	3.4680	3.4680	4.4586	4.6457	4.6457	5.7414	5.8971	5.8971	6.9986	7.1602	7.1602	7.8916
C3	1.4135	1.9401		1.1017	1.1017	1.5159	2.1320	2.1320	2.5359	2.7680	2.7680	3.9017	4.1838	4.1838	5.0806	5.2422	5.2422	6.0094
H4	2.0843	2.3241	1.1017		1.7707	2.1513	3.0479	2.4861	2.7709	2.5475	3.0975	4.1939	4.3800	4.7207	5.2049	5.1333	5.4291	6.1826
H5	2.0843	2.3241	1.1017	1.7707		2.1513	2.4861	3.0479	2.7709	3.0975	2.5475	4.1939	4.7207	4.3800	5.2049	5.4291	5.1333	6.1826
C6	2.3729	3.2107	1.5159	2.1513	2.1513		1.0958	1.0958	1.5248	2.1571	2.1571	2.5477	2.7701	2.7701	3.9095	4.2332	4.2332	4.7193
H7	2.5854	3.4680	2.1320	3.0479	2.4861	1.0958		1.7557	2.1632	3.0682	2.5170	2.7924	3.1067	2.5646	4.2128	4.7729	4.4365	4.8942
H8	2.5854	3.4680	2.1320	2.4861	3.0479	1.0958	1.7557		2.1632	2.5170	3.0682	2.7924	2.5646	3.1067	4.2128	4.4365	4.7729	4.8942
C9	3.7495	4.4586	2.5359	2.7709	2.7709	1.5248	2.1632	2.1632		1.0981	1.0981	1.5262	2.1519	2.1519	2.5447	2.8125	2.8125	3.4972
H10	4.0569	4.6457	2.7680	2.5475	3.0975	2.1571	3.0682	2.5170	1.0981		1.7534	2.1525	2.5046	3.0567	2.7665	2.5859	3.1274	3.7718
H11	4.0569	4.6457	2.7680	3.0975	2.5475	2.1571	2.5170	3.0682	1.0981	1.7534		2.1525	3.0567	2.5046	2.7665	3.1274	2.5859	3.7718
C12	4.9205	5.7414	3.9017	4.1939	4.1939	2.5477	2.7924	2.7924	1.5262	2.1525	2.1525		1.0967	1.0967	1.5238	2.1734	2.1734	2.1774
H13	5.0325	5.8971	4.1838	4.3800	4.7207	2.7701	3.1067	2.5646	2.1519	2.5046	3.0567	1.0967		1.7511	2.1556	2.5213	3.0735	2.4995
H14	5.0325	5.8971	4.1838	4.7207	4.3800	2.7701	2.5646	3.1067	2.1519	3.0567	2.5046	1.0967	1.7511		2.1556	3.0735	2.5213	2.4995
C15	6.2524	6.9986	5.0806	5.2049	5.2049	3.9095	4.2128	4.2128	2.5447	2.7665	2.7665	1.5238	2.1556	2.1556		1.0943	1.0943	1.0931
H16	6.4803	7.1602	5.2422	5.1333	5.4291	4.2332	4.7729	4.4365	2.8125	2.5859	3.1274	2.1734	2.5213	3.0735	1.0943		1.7645	1.7656
H17	6.4803	7.1602	5.2422	5.4291	5.1333	4.2332	4.4365	4.7729	2.8125	3.1274	2.5859	2.1734	3.0735	2.5213	1.0943	1.7645		1.7656
H18	7.0915	7.8916	6.0094	6.1826	6.1826	4.7193	4.8942	4.8942	3.4972	3.7718	3.7718	2.1774	2.4995	2.4995	1.0931	1.7656	1.7656

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	111.325	O1	C3	H5	111.325
O1	C3	C6	108.146	H2	O1	C3	108.086
C3	C6	H7	108.367	C3	C6	H8	108.367
C3	C6	C9	113.018	H4	C3	H5	106.963
H4	C3	C6	109.533	H5	C3	C6	109.533
C6	C9	H10	109.579	C6	C9	H11	109.579
C6	C9	C12	113.238	H7	C6	H8	106.473
H7	C6	C9	110.190	H8	C6	C9	110.190
C9	C12	H13	109.159	C9	C12	H14	109.159
C9	C12	C15	113.091	H10	C9	H11	105.942
H10	C9	C12	109.121	H11	C9	C12	109.121
C12	C15	H16	111.166	C12	C15	H17	111.166
C12	C15	H18	111.569	H13	C12	H14	105.943
H13	C12	C15	109.619	H14	C12	C15	109.619
H16	C15	H17	107.454	H16	C15	H18	107.645
H17	C15	H18	107.645

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	O	-0.558
2	H	0.319
3	C	0.011
4	H	0.102
5	H	0.102
6	C	-0.252
7	H	0.137
8	H	0.137
9	C	-0.240
10	H	0.120
11	H	0.120
12	C	-0.242
13	H	0.126
14	H	0.126
15	C	-0.397
16	H	0.129
17	H	0.129
18	H	0.130

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

	x	y	z	Total
	1.273	0.709	0.000	1.457
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.143	-4.044	0.000
y	-4.044	-42.201	0.000
z	0.000	0.000	-39.147

Traceless
	x	y	z
x	6.531	-4.044	0.000
y	-4.044	-5.557	0.000
z	0.000	0.000	-0.975

Polar
3z²-r²	-1.950
x²-y²	8.059
xy	-4.044
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>	300.059
(<r²>)^1/2	17.322

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

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

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: mPW1PW91/6-31G**

States and conformations

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