CCCBDB calculation results Page

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

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-272.916018
Energy at 298.15K	-272.929165
HF Energy	-272.916018
Nuclear repulsion energy	243.806273

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3756	3703	14.70
2	A'	3042	2999	47.87
3	A'	2977	2935	79.25
4	A'	2971	2929	39.69
5	A'	2963	2921	20.97
6	A'	2948	2907	14.91
7	A'	2904	2863	61.02
8	A'	1496	1475	2.55
9	A'	1483	1463	4.52
10	A'	1473	1452	0.76
11	A'	1463	1442	0.44
12	A'	1459	1438	0.05
13	A'	1421	1401	6.12
14	A'	1383	1364	1.80
15	A'	1368	1349	0.14
16	A'	1333	1314	9.12
17	A'	1273	1256	16.21
18	A'	1215	1198	26.26
19	A'	1101	1086	2.12
20	A'	1049	1034	0.09
21	A'	1026	1011	66.10
22	A'	1006	992	32.70
23	A'	980	966	16.17
24	A'	880	868	4.09
25	A'	488	481	11.83
26	A'	357	352	0.05
27	A'	308	304	4.26
28	A'	130	128	1.27
29	A"	3036	2993	91.21
30	A"	3020	2977	58.07
31	A"	2995	2953	8.57
32	A"	2971	2929	2.47
33	A"	2929	2888	51.77
34	A"	1472	1452	6.15
35	A"	1312	1294	0.40
36	A"	1300	1282	0.86
37	A"	1274	1256	0.03
38	A"	1213	1196	0.14
39	A"	1163	1147	0.81
40	A"	976	962	0.87
41	A"	849	837	0.00
42	A"	762	751	0.16
43	A"	725	714	3.34
44	A"	253	250	98.94
45	A"	239	236	2.45
46	A"	142	140	1.52
47	A"	88	87	3.41
48	A"	68	67	1.07

Unscaled Zero Point Vibrational Energy (zpe) 35518.7 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 35021.4 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/cc-pVTZ

A	B	C
0.52663	0.03786	0.03652

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.301	-2.818	0.000
H2	2.195	-3.181	0.000
C3	1.406	-1.389	0.000
H4	1.956	-1.036	0.889
H5	1.956	-1.036	-0.889
C6	0.003	-0.804	0.000
H7	-0.534	-1.180	-0.880
H8	-0.534	-1.180	0.880
C9	0.000	0.726	0.000
H10	0.549	1.095	0.878
H11	0.549	1.095	-0.878
C12	-1.408	1.327	0.000
H13	-1.956	0.958	0.877
H14	-1.956	0.958	-0.877
C15	-1.406	2.857	0.000
H16	-0.890	3.249	0.884
H17	-0.890	3.249	-0.884
H18	-2.424	3.261	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		0.9642	1.4330	2.0960	2.0960	2.3962	2.6127	2.6127	3.7753	4.0804	4.0804	4.9520	5.0638	5.0638	6.2875	6.5109	6.5109	7.1297
H2	0.9642		1.9575	2.3336	2.3336	3.2330	3.4963	3.4963	4.4809	4.6650	4.6650	5.7707	5.9272	5.9272	7.0296	7.1858	7.1858	7.9263
C3	1.4330	1.9575		1.1029	1.1029	1.5205	2.1410	2.1410	2.5397	2.7707	2.7707	3.9113	4.1936	4.1936	5.0926	5.2501	5.2501	6.0243
H4	2.0960	2.3336	1.1029		1.7778	2.1583	3.0576	2.4941	2.7786	2.5538	3.1056	4.2062	4.3912	4.7331	5.2198	5.1440	5.4409	6.1997
H5	2.0960	2.3336	1.1029	1.7778		2.1583	2.4941	3.0576	2.7786	3.1056	2.5538	4.2062	4.7331	4.3912	5.2198	5.4409	5.1440	6.1997
C6	2.3962	3.2330	1.5205	2.1583	2.1583		1.0972	1.0972	1.5301	2.1624	2.1624	2.5559	2.7774	2.7774	3.9226	4.2434	4.2434	4.7344
H7	2.6127	3.4963	2.1410	3.0576	2.4941	1.0972		1.7598	2.1662	3.0724	2.5197	2.7970	3.1118	2.5681	4.2226	4.7807	4.4433	4.9060
H8	2.6127	3.4963	2.1410	2.4941	3.0576	1.0972	1.7598		2.1662	2.5197	3.0724	2.7970	2.5681	3.1118	4.2226	4.4433	4.7807	4.9060
C9	3.7753	4.4809	2.5397	2.7786	2.7786	1.5301	2.1662	2.1662		1.0993	1.0993	1.5313	2.1566	2.1566	2.5529	2.8177	2.8177	3.5073
H10	4.0804	4.6650	2.7707	2.5538	3.1056	2.1624	3.0724	2.5197	1.0993		1.7563	2.1577	2.5088	3.0620	2.7741	2.5902	3.1328	3.7813
H11	4.0804	4.6650	2.7707	3.1056	2.5538	2.1624	2.5197	3.0724	1.0993	1.7563		2.1577	3.0620	2.5088	2.7741	3.1328	2.5902	3.7813
C12	4.9520	5.7707	3.9113	4.2062	4.2062	2.5559	2.7970	2.7970	1.5313	2.1577	2.1577		1.0981	1.0981	1.5300	2.1784	2.1784	2.1846
H13	5.0638	5.9272	4.1936	4.3912	4.7331	2.7774	3.1118	2.5681	2.1566	2.5088	3.0620	1.0981		1.7548	2.1627	2.5269	3.0802	2.5084
H14	5.0638	5.9272	4.1936	4.7331	4.3912	2.7774	2.5681	3.1118	2.1566	3.0620	2.5088	1.0981	1.7548		2.1627	3.0802	2.5269	2.5084
C15	6.2875	7.0296	5.0926	5.2198	5.2198	3.9226	4.2226	4.2226	2.5529	2.7741	2.7741	1.5300	2.1627	2.1627		1.0963	1.0963	1.0950
H16	6.5109	7.1858	5.2501	5.1440	5.4409	4.2434	4.7807	4.4433	2.8177	2.5902	3.1328	2.1784	2.5269	3.0802	1.0963		1.7681	1.7703
H17	6.5109	7.1858	5.2501	5.4409	5.1440	4.2434	4.4433	4.7807	2.8177	3.1328	2.5902	2.1784	3.0802	2.5269	1.0963	1.7681		1.7703
H18	7.1297	7.9263	6.0243	6.1997	6.1997	4.7344	4.9060	4.9060	3.5073	3.7813	3.7813	2.1846	2.5084	2.5084	1.0950	1.7703	1.7703

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	110.769	O1	C3	H5	110.769
O1	C3	C6	108.676	H2	O1	C3	108.281
C3	C6	H7	108.529	C3	C6	H8	108.529
C3	C6	C9	113.056	H4	C3	H5	107.243
H4	C3	C6	109.685	H5	C3	C6	109.685
C6	C9	H10	109.502	C6	C9	H11	109.502
C6	C9	C12	113.380	H7	C6	H8	106.615
H7	C6	C9	109.946	H8	C6	C9	109.946
C9	C12	H13	109.055	C9	C12	H14	109.055
C9	C12	C15	113.172	H10	C9	H11	106.026
H10	C9	C12	109.083	H11	C9	C12	109.083
C12	C15	H16	110.991	C12	C15	H17	110.991
C12	C15	H18	111.677	H13	C12	H14	106.043
H13	C12	C15	109.632	H14	C12	C15	109.632
H16	C15	H17	107.513	H16	C15	H18	107.744
H17	C15	H18	107.744

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.321
2	H	0.187
3	C	0.031
4	H	0.037
5	H	0.037
6	C	-0.108
7	H	0.071
8	H	0.071
9	C	-0.120
10	H	0.060
11	H	0.060
12	C	-0.113
13	H	0.068
14	H	0.068
15	C	-0.267
16	H	0.077
17	H	0.077
18	H	0.084

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

	x	y	z	Total
	1.153	0.706	0.000	1.352
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.430	-3.708	0.000
y	-3.708	-43.545	0.000
z	0.000	0.000	-39.822

Traceless
	x	y	z
x	6.254	-3.708	0.000
y	-3.708	-5.919	0.000
z	0.000	0.000	-0.335

Polar
3z²-r²	-0.669
x²-y²	8.115
xy	-3.708
xz	0.000
yz	0.000

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

	x	y	z
x	10.310	-1.383	0.000
y	-1.383	11.697	0.000
z	0.000	0.000	8.718

<r²> (average value of r²) Å²

<r²>	303.142
(<r²>)^1/2	17.411

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

using model chemistry: B97D3/cc-pVTZ

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/cc-pVTZ

States and conformations

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