CCCBDB calculation results Page

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

Energy calculated at B97D3/3-21G

	hartrees
Energy at 0K	-271.320028
Energy at 298.15K	-271.333269
HF Energy	-271.320028
Nuclear repulsion energy

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 B97D3/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3394	3336	3.62
2	A'	3059	3007	43.86
3	A'	3010	2959	40.47
4	A'	2988	2937	45.33
5	A'	2986	2935	18.17
6	A'	2972	2922	10.20
7	A'	2903	2854	57.29
8	A'	1559	1532	3.31
9	A'	1544	1517	6.36
10	A'	1533	1507	3.81
11	A'	1521	1495	0.11
12	A'	1516	1490	0.01
13	A'	1443	1418	5.28
14	A'	1429	1405	4.08
15	A'	1375	1352	0.62
16	A'	1358	1334	6.35
17	A'	1306	1284	17.73
18	A'	1237	1216	29.96
19	A'	1117	1098	5.37
20	A'	1037	1020	0.10
21	A'	1006	989	11.98
22	A'	987	970	12.23
23	A'	962	945	55.71
24	A'	882	867	5.23
25	A'	484	476	13.60
26	A'	363	356	0.20
27	A'	304	299	6.41
28	A'	132	130	1.98
29	A"	3065	3013	123.06
30	A"	3057	3005	1.61
31	A"	3026	2974	4.47
32	A"	3001	2950	2.35
33	A"	2928	2878	75.63
34	A"	1539	1513	8.01
35	A"	1353	1330	0.92
36	A"	1337	1314	1.22
37	A"	1311	1289	0.82
38	A"	1236	1215	0.01
39	A"	1167	1148	0.10
40	A"	1013	995	1.67
41	A"	879	865	0.04
42	A"	791	777	0.31
43	A"	742	730	5.92
44	A"	290	285	129.57
45	A"	246	241	0.65
46	A"	145	143	1.97
47	A"	93	92	4.15
48	A"	67	66	1.13

Unscaled Zero Point Vibrational Energy (zpe) 35845.3 cm^-1
Scaled (by 0.983) Zero Point Vibrational Energy (zpe) 35235.9 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 B97D3/3-21G

A	B	C
0.50815	0.03756	0.03618

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

Geometric Data calculated at B97D3/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.311	-2.830	0.000
H2	2.238	-3.203	0.000
C3	1.443	-1.366	0.000
H4	1.979	-0.992	0.895
H5	1.979	-0.992	-0.895
C6	0.015	-0.808	0.000
H7	-0.507	-1.193	-0.889
H8	-0.507	-1.193	0.889
C9	0.000	0.736	0.000
H10	0.537	1.109	0.889
H11	0.537	1.109	-0.889
C12	-1.436	1.311	0.000
H13	-1.973	0.938	0.888
H14	-1.973	0.938	-0.888
C15	-1.438	2.857	0.000
H16	-0.917	3.240	0.892
H17	-0.917	3.240	-0.892
H18	-2.464	3.254	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		1.0000	1.4700	2.1510	2.1510	2.4019	2.6027	2.6027	3.7990	4.1118	4.1118	4.9691	5.0757	5.0757	6.3166	6.5273	6.5273	7.1599
H2	1.0000		2.0018	2.3995	2.3995	3.2686	3.5169	3.5169	4.5306	4.7205	4.7205	5.8207	5.9721	5.9721	7.0884	7.2299	7.2299	7.9881
C3	1.4700	2.0018		1.1083	1.1083	1.5339	2.1504	2.1504	2.5497	2.7819	2.7819	3.9317	4.2147	4.2147	5.1125	5.2522	5.2522	6.0509
H4	2.1510	2.3995	1.1083		1.7898	2.1668	3.0669	2.4946	2.7756	2.5487	3.1109	4.2156	4.3979	4.7456	5.2245	5.1286	5.4309	6.2108
H5	2.1510	2.3995	1.1083	1.7898		2.1668	2.4946	3.0669	2.7756	3.1109	2.5487	4.2156	4.7456	4.3979	5.2245	5.4309	5.1286	6.2108
C6	2.4019	3.2686	1.5339	2.1668	2.1668		1.1006	1.1006	1.5435	2.1767	2.1767	2.5678	2.7899	2.7899	3.9424	4.2484	4.2484	4.7583
H7	2.6027	3.5169	2.1504	3.0669	2.4946	1.1006		1.7783	2.1836	3.0907	2.5281	2.8148	3.1378	2.5859	4.2500	4.7951	4.4521	4.9393
H8	2.6027	3.5169	2.1504	2.4946	3.0669	1.1006	1.7783		2.1836	2.5281	3.0907	2.8148	2.5859	3.1378	4.2500	4.4521	4.7951	4.9393
C9	3.7990	4.5306	2.5497	2.7756	2.7756	1.5435	2.1836	2.1836		1.1037	1.1037	1.5472	2.1727	2.1727	2.5629	2.8122	2.8122	3.5233
H10	4.1118	4.7205	2.7819	2.5487	3.1109	2.1767	3.0907	2.5281	1.1037		1.7778	2.1738	2.5156	3.0799	2.7832	2.5799	3.1347	3.7944
H11	4.1118	4.7205	2.7819	3.1109	2.5487	2.1767	2.5281	3.0907	1.1037	1.7778		2.1738	3.0799	2.5156	2.7832	3.1347	2.5799	3.7944
C12	4.9691	5.8207	3.9317	4.2156	4.2156	2.5678	2.8148	2.8148	1.5472	2.1738	2.1738		1.1025	1.1025	1.5466	2.1879	2.1879	2.1983
H13	5.0757	5.9721	4.2147	4.3979	4.7456	2.7899	3.1378	2.5859	2.1727	2.5156	3.0799	1.1025		1.7762	2.1819	2.5328	3.0957	2.5291
H14	5.0757	5.9721	4.2147	4.7456	4.3979	2.7899	2.5859	3.1378	2.1727	3.0799	2.5156	1.1025	1.7762		2.1819	3.0957	2.5328	2.5291
C15	6.3166	7.0884	5.1125	5.2245	5.2245	3.9424	4.2500	4.2500	2.5629	2.7832	2.7832	1.5466	2.1819	2.1819		1.1012	1.1012	1.1004
H16	6.5273	7.2299	5.2522	5.1286	5.4309	4.2484	4.7951	4.4521	2.8122	2.5799	3.1347	2.1879	2.5328	3.0957	1.1012		1.7836	1.7855
H17	6.5273	7.2299	5.2522	5.4309	5.1286	4.2484	4.4521	4.7951	2.8122	3.1347	2.5799	2.1879	3.0957	2.5328	1.1012	1.7836		1.7855
H18	7.1599	7.9881	6.0509	6.2108	6.2108	4.7583	4.9393	4.9393	3.5233	3.7944	3.7944	2.1983	2.5291	2.5291	1.1004	1.7855	1.7855

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	112.950	O1	C3	H5	112.950
O1	C3	C6	106.909	H2	O1	C3	108.648
C3	C6	H7	108.273	C3	C6	H8	108.273
C3	C6	C9	112.402	H4	C3	H5	106.887
H4	C3	C6	108.503	H5	C3	C6	108.503
C6	C9	H10	109.476	C6	C9	H11	109.476
C6	C9	C12	112.779	H7	C6	H8	107.250
H7	C6	C9	110.238	H8	C6	C9	110.238
C9	C12	H13	109.033	C9	C12	H14	109.033
C9	C12	C15	112.393	H10	C9	H11	106.742
H10	C9	C12	109.093	H11	C9	C12	109.093
C12	C15	H16	110.603	C12	C15	H17	110.603
C12	C15	H18	111.376	H13	C12	H14	106.735
H13	C12	C15	109.740	H14	C12	C15	109.740
H16	C15	H17	107.902	H16	C15	H18	108.118
H17	C15	H18	108.118

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.541
2	H	0.332
3	C	-0.155
4	H	0.172
5	H	0.172
6	C	-0.395
7	H	0.208
8	H	0.208
9	C	-0.384
10	H	0.190
11	H	0.190
12	C	-0.391
13	H	0.195
14	H	0.195
15	C	-0.573
16	H	0.192
17	H	0.192
18	H	0.194

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

	x	y	z	Total
	1.367	0.761	0.000	1.565
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.105	-4.161	0.000
y	-4.161	-42.571	0.000
z	0.000	0.000	-39.380

Traceless
	x	y	z
x	6.871	-4.161	0.000
y	-4.161	-5.829	0.000
z	0.000	0.000	-1.042

Polar
3z²-r²	-2.084
x²-y²	8.466
xy	-4.161
xz	0.000
yz	0.000

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

	x	y	z
x	8.455	-1.281	0.000
y	-1.281	9.556	0.000
z	0.000	0.000	7.146

<r²> (average value of r²) Å²

<r²>	305.200
(<r²>)^1/2	17.470

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

using model chemistry: B97D3/3-21G

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: B97D3/3-21G

States and conformations

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