CCCBDB calculation results Page

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

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-272.911350
Energy at 298.15K	-272.924445
HF Energy	-272.911350
Nuclear repulsion energy	243.712147

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3776	3727	18.41
2	A'	3036	2996	47.00
3	A'	2969	2931	74.49
4	A'	2964	2926	39.80
5	A'	2955	2916	24.19
6	A'	2941	2903	15.70
7	A'	2905	2867	56.61
8	A'	1493	1474	3.65
9	A'	1482	1463	4.99
10	A'	1472	1453	1.01
11	A'	1462	1443	0.42
12	A'	1458	1439	0.05
13	A'	1412	1394	6.88
14	A'	1382	1364	1.73
15	A'	1364	1346	0.16
16	A'	1329	1311	8.27
17	A'	1268	1252	13.92
18	A'	1210	1194	24.75
19	A'	1098	1084	2.23
20	A'	1047	1033	0.09
21	A'	1023	1010	64.23
22	A'	1001	988	45.31
23	A'	977	965	12.58
24	A'	879	867	4.37
25	A'	488	481	12.54
26	A'	358	353	0.06
27	A'	309	305	4.57
28	A'	131	129	1.38
29	A"	3030	2990	86.64
30	A"	3013	2974	55.86
31	A"	2988	2949	8.92
32	A"	2964	2925	2.23
33	A"	2931	2893	41.58
34	A"	1472	1453	6.88
35	A"	1309	1292	0.37
36	A"	1298	1281	1.01
37	A"	1271	1254	0.03
38	A"	1211	1195	0.09
39	A"	1160	1145	0.58
40	A"	973	960	0.64
41	A"	847	836	0.01
42	A"	759	749	0.14
43	A"	722	713	2.82
44	A"	240	237	21.66
45	A"	236	233	82.30
46	A"	139	137	2.03
47	A"	84	83	3.43
48	A"	67	66	1.81

Unscaled Zero Point Vibrational Energy (zpe) 35451.0 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 34990.1 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 B97D3/6-311+G(3df,2p)

A	B	C
0.52649	0.03783	0.03649

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.305	-2.819	0.000
H2	2.196	-3.186	0.000
C3	1.405	-1.389	0.000
H4	1.954	-1.040	0.890
H5	1.954	-1.040	-0.890
C6	-0.000	-0.805	0.000
H7	-0.538	-1.180	-0.880
H8	-0.538	-1.180	0.880
C9	0.000	0.726	0.000
H10	0.549	1.094	0.879
H11	0.549	1.094	-0.879
C12	-1.409	1.328	0.000
H13	-1.957	0.959	0.878
H14	-1.957	0.959	-0.878
C15	-1.405	2.858	0.000
H16	-0.888	3.250	0.884
H17	-0.888	3.250	-0.884
H18	-2.422	3.264	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		0.9635	1.4339	2.0926	2.0926	2.3997	2.6183	2.6183	3.7773	4.0814	4.0814	4.9558	5.0684	5.0684	6.2907	6.5137	6.5137	7.1340
H2	0.9635		1.9638	2.3359	2.3359	3.2389	3.5029	3.5029	4.4859	4.6697	4.6697	5.7764	5.9332	5.9332	7.0353	7.1916	7.1916	7.9326
C3	1.4339	1.9638		1.1023	1.1023	1.5211	2.1427	2.1427	2.5384	2.7694	2.7694	3.9107	4.1935	4.1935	5.0919	5.2496	5.2496	6.0241
H4	2.0926	2.3359	1.1023		1.7793	2.1600	3.0597	2.4959	2.7796	2.5551	3.1073	4.2077	4.3925	4.7347	5.2216	5.1461	5.4432	6.2017
H5	2.0926	2.3359	1.1023	1.7793		2.1600	2.4959	3.0597	2.7796	3.1073	2.5551	4.2077	4.7347	4.3925	5.2216	5.4432	5.1461	6.2017
C6	2.3997	3.2389	1.5211	2.1600	2.1600		1.0975	1.0975	1.5311	2.1639	2.1639	2.5561	2.7775	2.7775	3.9236	4.2448	4.2448	4.7355
H7	2.6183	3.5029	2.1427	3.0597	2.4959	1.0975		1.7604	2.1674	3.0739	2.5210	2.7971	3.1118	2.5678	4.2234	4.7820	4.4446	4.9070
H8	2.6183	3.5029	2.1427	2.4959	3.0597	1.0975	1.7604		2.1674	2.5210	3.0739	2.7971	2.5678	3.1118	4.2234	4.4446	4.7820	4.9070
C9	3.7773	4.4859	2.5384	2.7796	2.7796	1.5311	2.1674	2.1674		1.0996	1.0996	1.5321	2.1577	2.1577	2.5535	2.8185	2.8185	3.5083
H10	4.0814	4.6697	2.7694	2.5551	3.1073	2.1639	3.0739	2.5210	1.0996		1.7573	2.1585	2.5097	3.0632	2.7747	2.5910	3.1338	3.7821
H11	4.0814	4.6697	2.7694	3.1073	2.5551	2.1639	2.5210	3.0739	1.0996	1.7573		2.1585	3.0632	2.5097	2.7747	3.1338	2.5910	3.7821
C12	4.9558	5.7764	3.9107	4.2077	4.2077	2.5561	2.7971	2.7971	1.5321	2.1585	2.1585		1.0984	1.0984	1.5307	2.1794	2.1794	2.1855
H13	5.0684	5.9332	4.1935	4.3925	4.7347	2.7775	3.1118	2.5678	2.1577	2.5097	3.0632	1.0984		1.7554	2.1637	2.5281	3.0814	2.5097
H14	5.0684	5.9332	4.1935	4.7347	4.3925	2.7775	2.5678	3.1118	2.1577	3.0632	2.5097	1.0984	1.7554		2.1637	3.0814	2.5281	2.5097
C15	6.2907	7.0353	5.0919	5.2216	5.2216	3.9236	4.2234	4.2234	2.5535	2.7747	2.7747	1.5307	2.1637	2.1637		1.0964	1.0964	1.0951
H16	6.5137	7.1916	5.2496	5.1461	5.4432	4.2448	4.7820	4.4446	2.8185	2.5910	3.1338	2.1794	2.5281	3.0814	1.0964		1.7683	1.7701
H17	6.5137	7.1916	5.2496	5.4432	5.1461	4.2448	4.4446	4.7820	2.8185	3.1338	2.5910	2.1794	3.0814	2.5281	1.0964	1.7683		1.7701
H18	7.1340	7.9326	6.0241	6.2017	6.2017	4.7355	4.9070	4.9070	3.5083	3.7821	3.7821	2.1855	2.5097	2.5097	1.0951	1.7701	1.7701

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	110.450	O1	C3	H5	110.450
O1	C3	C6	108.894	H2	O1	C3	108.849
C3	C6	H7	108.586	C3	C6	H8	108.586
C3	C6	C9	112.946	H4	C3	H5	107.373
H4	C3	C6	109.831	H5	C3	C6	109.831
C6	C9	H10	109.531	C6	C9	H11	109.531
C6	C9	C12	113.314	H7	C6	H8	106.602
H7	C6	C9	109.953	H8	C6	C9	109.953
C9	C12	H13	109.065	C9	C12	H14	109.065
C9	C12	C15	113.138	H10	C9	H11	106.049
H10	C9	C12	109.079	H11	C9	C12	109.079
C12	C15	H16	111.019	C12	C15	H17	111.019
C12	C15	H18	111.683	H13	C12	H14	106.037
H13	C12	C15	109.644	H14	C12	C15	109.644
H16	C15	H17	107.507	H16	C15	H18	107.714
H17	C15	H18	107.714

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	O	-0.586
2	H	0.203
3	C	0.014
4	H	0.110
5	H	0.110
6	C	-0.045
7	H	0.117
8	H	0.117
9	C	-0.311
10	H	0.132
11	H	0.132
12	C	-0.105
13	H	0.119
14	H	0.119
15	C	-0.486
16	H	0.124
17	H	0.124
18	H	0.114

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

	x	y	z	Total
	1.137	0.880	0.000	1.437
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.567	-3.626	0.000
y	-3.626	-44.579	0.000
z	0.000	0.000	-40.143

Traceless
	x	y	z
x	6.795	-3.626	0.000
y	-3.626	-6.725	0.000
z	0.000	0.000	-0.070

Polar
3z²-r²	-0.139
x²-y²	9.013
xy	-3.626
xz	0.000
yz	0.000

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

	x	y	z
x	10.670	-1.365	0.000
y	-1.365	12.315	0.000
z	0.000	0.000	9.128

<r²> (average value of r²) Å²

<r²>	303.685
(<r²>)^1/2	17.427

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

using model chemistry: B97D3/6-311+G(3df,2p)

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: B97D3/6-311+G(3df,2p)

States and conformations

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