CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-272.818818
Energy at 298.15K	-272.832134
Nuclear repulsion energy	245.182856

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3825	3632	16.93
2	A'	3154	2994	36.75
3	A'	3076	2920	50.16
4	A'	3071	2915	32.94
5	A'	3063	2907	24.95
6	A'	3045	2891	17.07
7	A'	3002	2850	57.06
8	A'	1560	1481	3.78
9	A'	1540	1462	5.58
10	A'	1530	1453	0.55
11	A'	1519	1442	0.82
12	A'	1516	1439	0.11
13	A'	1485	1410	9.17
14	A'	1438	1365	2.64
15	A'	1428	1355	0.79
16	A'	1372	1302	13.22
17	A'	1307	1241	34.17
18	A'	1248	1185	26.50
19	A'	1147	1089	10.41
20	A'	1110	1054	80.72
21	A'	1099	1044	0.23
22	A'	1067	1013	0.48
23	A'	1026	974	14.87
24	A'	916	870	4.07
25	A'	492	467	12.10
26	A'	362	344	0.05
27	A'	310	294	4.51
28	A'	132	125	1.46
29	A"	3147	2987	61.37
30	A"	3127	2968	57.33
31	A"	3104	2946	12.10
32	A"	3077	2921	3.49
33	A"	3033	2879	61.42
34	A"	1529	1451	7.38
35	A"	1346	1278	0.71
36	A"	1334	1266	1.18
37	A"	1312	1245	0.02
38	A"	1251	1187	0.54
39	A"	1204	1143	1.28
40	A"	997	947	1.43
41	A"	867	823	0.01
42	A"	778	739	0.41
43	A"	742	704	3.67
44	A"	294	279	128.13
45	A"	250	237	0.54
46	A"	151	144	1.55
47	A"	100	95	4.18
48	A"	75	72	1.07

Unscaled Zero Point Vibrational Energy (zpe) 36776.9 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 34912.3 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 B1B95/6-31G*

A	B	C
0.53033	0.03836	0.03700

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.296	-2.789	0.000
H2	2.186	-3.159	0.000
C3	1.407	-1.381	0.000
H4	1.955	-1.024	0.885
H5	1.955	-1.024	-0.885
C6	0.009	-0.800	0.000
H7	-0.523	-1.182	-0.878
H8	-0.523	-1.182	0.878
C9	0.000	0.722	0.000
H10	0.546	1.093	0.877
H11	0.546	1.093	-0.877
C12	-1.405	1.313	0.000
H13	-1.950	0.942	0.876
H14	-1.950	0.942	-0.876
C15	-1.409	2.834	0.000
H16	-0.897	3.229	0.882
H17	-0.897	3.229	-0.882
H18	-2.426	3.233	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		0.9641	1.4123	2.0818	2.0818	2.3688	2.5816	2.5816	3.7428	4.0502	4.0502	4.9110	5.0229	5.0229	6.2402	6.4661	6.4661	7.0800
H2	0.9641		1.9406	2.3223	2.3223	3.2095	3.4672	3.4672	4.4541	4.6407	4.6407	5.7347	5.8904	5.8904	6.9885	7.1477	7.1477	7.8824
C3	1.4123	1.9406		1.1008	1.1008	1.5136	2.1298	2.1298	2.5305	2.7627	2.7627	3.8939	4.1758	4.1758	5.0695	5.2292	5.2292	5.9990
H4	2.0818	2.3223	1.1008		1.7705	2.1493	3.0455	2.4833	2.7667	2.5432	3.0938	4.1871	4.3725	4.7137	5.1949	5.1210	5.4175	6.1730
H5	2.0818	2.3223	1.1008	1.7705		2.1493	2.4833	3.0455	2.7667	3.0938	2.5432	4.1871	4.7137	4.3725	5.1949	5.4175	5.1210	6.1730
C6	2.3688	3.2095	1.5136	2.1493	2.1493		1.0952	1.0952	1.5224	2.1546	2.1546	2.5424	2.7647	2.7647	3.9014	4.2235	4.2235	4.7119
H7	2.5816	3.4672	2.1298	3.0455	2.4833	1.0952		1.7555	2.1606	3.0654	2.5138	2.7872	3.1019	2.5588	4.2049	4.7639	4.4269	4.8870
H8	2.5816	3.4672	2.1298	2.4833	3.0455	1.0952	1.7555		2.1606	2.5138	3.0654	2.7872	2.5588	3.1019	4.2049	4.4269	4.7639	4.8870
C9	3.7428	4.4541	2.5305	2.7667	2.7667	1.5224	2.1606	2.1606		1.0976	1.0976	1.5238	2.1492	2.1492	2.5390	2.8053	2.8053	3.4919
H10	4.0502	4.6407	2.7627	2.5432	3.0938	2.1546	3.0654	2.5138	1.0976		1.7531	2.1502	2.5013	3.0539	2.7609	2.5779	3.1207	3.7663
H11	4.0502	4.6407	2.7627	3.0938	2.5432	2.1546	2.5138	3.0654	1.0976	1.7531		2.1502	3.0539	2.5013	2.7609	3.1207	2.5779	3.7663
C12	4.9110	5.7347	3.8939	4.1871	4.1871	2.5424	2.7872	2.7872	1.5238	2.1502	2.1502		1.0961	1.0961	1.5216	2.1704	2.1704	2.1755
H13	5.0229	5.8904	4.1758	4.3725	4.7137	2.7647	3.1019	2.5588	2.1492	2.5013	3.0539	1.0961		1.7511	2.1538	2.5182	3.0710	2.4983
H14	5.0229	5.8904	4.1758	4.7137	4.3725	2.7647	2.5588	3.1019	2.1492	3.0539	2.5013	1.0961	1.7511		2.1538	3.0710	2.5182	2.4983
C15	6.2402	6.9885	5.0695	5.1949	5.1949	3.9014	4.2049	4.2049	2.5390	2.7609	2.7609	1.5216	2.1538	2.1538		1.0941	1.0941	1.0928
H16	6.4661	7.1477	5.2292	5.1210	5.4175	4.2235	4.7639	4.4269	2.8053	2.5779	3.1207	2.1704	2.5182	3.0710	1.0941		1.7644	1.7659
H17	6.4661	7.1477	5.2292	5.4175	5.1210	4.2235	4.4269	4.7639	2.8053	3.1207	2.5779	2.1704	3.0710	2.5182	1.0941	1.7644		1.7659
H18	7.0800	7.8824	5.9990	6.1730	6.1730	4.7119	4.8870	4.8870	3.4919	3.7663	3.7663	2.1755	2.4983	2.4983	1.0928	1.7659	1.7659

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	111.262	O1	C3	H5	111.262
O1	C3	C6	108.064	H2	O1	C3	108.010
C3	C6	H7	108.386	C3	C6	H8	108.386
C3	C6	C9	112.922	H4	C3	H5	107.071
H4	C3	C6	109.586	H5	C3	C6	109.586
C6	C9	H10	109.583	C6	C9	H11	109.583
C6	C9	C12	113.150	H7	C6	H8	106.533
H7	C6	C9	110.193	H8	C6	C9	110.193
C9	C12	H13	109.149	C9	C12	H14	109.149
C9	C12	C15	112.963	H10	C9	H11	106.003
H10	C9	C12	109.136	H11	C9	C12	109.136
C12	C15	H16	111.098	C12	C15	H17	111.098
C12	C15	H18	111.578	H13	C12	H14	106.027
H13	C12	C15	109.658	H14	C12	C15	109.658
H16	C15	H17	107.480	H16	C15	H18	107.699
H17	C15	H18	107.699

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	O	-0.633
2	H	0.403
3	C	-0.058
4	H	0.132
5	H	0.132
6	C	-0.309
7	H	0.166
8	H	0.166
9	C	-0.303
10	H	0.149
11	H	0.149
12	C	-0.296
13	H	0.155
14	H	0.155
15	C	-0.489
16	H	0.159
17	H	0.159
18	H	0.162

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

	x	y	z	Total
	1.291	0.711	0.000	1.474
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.140	-4.098	0.000
y	-4.098	-42.367	0.000
z	0.000	0.000	-39.152

Traceless
	x	y	z
x	6.620	-4.098	0.000
y	-4.098	-5.721	0.000
z	0.000	0.000	-0.899

Polar
3z²-r²	-1.798
x²-y²	8.227
xy	-4.098
xz	0.000
yz	0.000

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

	x	y	z
x	8.627	-1.106	0.000
y	-1.106	9.597	0.000
z	0.000	0.000	7.512

<r²> (average value of r²) Å²

<r²>	299.087
(<r²>)^1/2	17.294

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

using model chemistry: B1B95/6-31G*

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: B1B95/6-31G*

States and conformations

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