CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-272.998978
Energy at 298.15K	-273.012275
HF Energy	-272.998978
Nuclear repulsion energy	245.218308

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3918	3746	31.54
2	A'	3128	2990	38.24
3	A'	3057	2922	53.53
4	A'	3050	2916	35.76
5	A'	3046	2912	23.95
6	A'	3028	2895	19.60
7	A'	2992	2860	53.79
8	A'	1536	1469	3.59
9	A'	1519	1452	8.19
10	A'	1511	1444	0.65
11	A'	1501	1435	0.53
12	A'	1497	1432	0.04
13	A'	1464	1400	4.73
14	A'	1421	1359	3.84
15	A'	1414	1352	0.33
16	A'	1365	1305	9.82
17	A'	1302	1245	28.62
18	A'	1246	1191	22.57
19	A'	1139	1089	5.86
20	A'	1094	1046	93.63
21	A'	1087	1039	0.27
22	A'	1053	1007	1.38
23	A'	1017	972	12.57
24	A'	910	870	3.51
25	A'	504	482	11.53
26	A'	369	352	0.05
27	A'	318	304	4.37
28	A'	134	128	1.39
29	A"	3120	2983	69.97
30	A"	3104	2968	54.43
31	A"	3082	2947	8.70
32	A"	3056	2921	3.55
33	A"	3023	2890	43.69
34	A"	1503	1437	7.82
35	A"	1339	1280	0.63
36	A"	1328	1270	0.56
37	A"	1306	1249	0.00
38	A"	1245	1190	0.45
39	A"	1198	1145	1.03
40	A"	998	954	0.96
41	A"	873	835	0.00
42	A"	785	751	0.17
43	A"	746	713	3.35
44	A"	251	240	106.61
45	A"	236	226	2.95
46	A"	154	147	1.53
47	A"	86	82	6.03
48	A"	68	65	0.09

Unscaled Zero Point Vibrational Energy (zpe) 36560.1 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 34951.5 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 wB97X-D/cc-pVTZ

A	B	C
0.53200	0.03832	0.03696

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.298	-2.799	0.000
H2	2.180	-3.170	0.000
C3	1.402	-1.384	0.000
H4	1.950	-1.038	0.885
H5	1.950	-1.038	-0.885
C6	0.005	-0.800	0.000
H7	-0.528	-1.176	-0.877
H8	-0.528	-1.176	0.877
C9	0.000	0.724	0.000
H10	0.544	1.092	0.876
H11	0.544	1.092	-0.876
C12	-1.404	1.318	0.000
H13	-1.947	0.951	0.874
H14	-1.947	0.951	-0.874
C15	-1.404	2.842	0.000
H16	-0.891	3.232	0.881
H17	-0.891	3.232	-0.881
H18	-2.417	3.243	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		0.9571	1.4189	2.0763	2.0763	2.3811	2.5956	2.5956	3.7542	4.0589	4.0589	4.9246	5.0355	5.0355	6.2543	6.4761	6.4761	7.0929
H2	0.9571		1.9478	2.3199	2.3199	3.2172	3.4754	3.4754	4.4623	4.6481	4.6481	5.7435	5.8973	5.8973	6.9986	7.1546	7.1546	7.8905
C3	1.4189	1.9478		1.0968	1.0968	1.5148	2.1299	2.1299	2.5316	2.7628	2.7628	3.8958	4.1755	4.1755	5.0724	5.2289	5.2289	5.9998
H4	2.0763	2.3199	1.0968		1.7698	2.1502	3.0430	2.4812	2.7725	2.5516	3.0999	4.1929	4.3750	4.7155	5.2036	5.1282	5.4237	6.1788
H5	2.0763	2.3199	1.0968	1.7698		2.1502	2.4812	3.0430	2.7725	3.0999	2.5516	4.1929	4.7155	4.3750	5.2036	5.4237	5.1282	6.1788
C6	2.3811	3.2172	1.5148	2.1502	2.1502		1.0924	1.0924	1.5234	2.1531	2.1531	2.5436	2.7638	2.7638	3.9042	4.2228	4.2228	4.7127
H7	2.5956	3.4754	2.1299	3.0430	2.4812	1.0924		1.7536	2.1573	3.0595	2.5079	2.7849	3.0988	2.5566	4.2041	4.7589	4.4224	4.8850
H8	2.5956	3.4754	2.1299	2.4812	3.0430	1.0924	1.7536		2.1573	2.5079	3.0595	2.7849	2.5566	3.0988	4.2041	4.4224	4.7589	4.8850
C9	3.7542	4.4623	2.5316	2.7725	2.7725	1.5234	2.1573	2.1573		1.0947	1.0947	1.5246	2.1466	2.1466	2.5409	2.8038	2.8038	3.4914
H10	4.0589	4.6481	2.7628	2.5516	3.0999	2.1531	3.0595	2.5079	1.0947		1.7510	2.1478	2.4955	3.0479	2.7608	2.5767	3.1183	3.7634
H11	4.0589	4.6481	2.7628	3.0999	2.5516	2.1531	2.5079	3.0595	1.0947	1.7510		2.1478	3.0479	2.4955	2.7608	3.1183	2.5767	3.7634
C12	4.9246	5.7435	3.8958	4.1929	4.1929	2.5436	2.7849	2.7849	1.5246	2.1478	2.1478		1.0931	1.0931	1.5235	2.1683	2.1683	2.1752
H13	5.0355	5.8973	4.1755	4.3750	4.7155	2.7638	3.0988	2.5566	2.1466	2.4955	3.0479	1.0931		1.7487	2.1532	2.5141	3.0661	2.4981
H14	5.0355	5.8973	4.1755	4.7155	4.3750	2.7638	2.5566	3.0988	2.1466	3.0479	2.4955	1.0931	1.7487		2.1532	3.0661	2.5141	2.4981
C15	6.2543	6.9986	5.0724	5.2036	5.2036	3.9042	4.2041	4.2041	2.5409	2.7608	2.7608	1.5235	2.1532	2.1532		1.0914	1.0914	1.0901
H16	6.4761	7.1546	5.2289	5.1282	5.4237	4.2228	4.7589	4.4224	2.8038	2.5767	3.1183	2.1683	2.5141	3.0661	1.0914		1.7617	1.7622
H17	6.4761	7.1546	5.2289	5.4237	5.1282	4.2228	4.4224	4.7589	2.8038	3.1183	2.5767	2.1683	3.0661	2.5141	1.0914	1.7617		1.7622
H18	7.0929	7.8905	5.9998	6.1788	6.1788	4.7127	4.8850	4.8850	3.4914	3.7634	3.7634	2.1752	2.4981	2.4981	1.0901	1.7622	1.7622

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	110.596	O1	C3	H5	110.596
O1	C3	C6	108.471	H2	O1	C3	108.557
C3	C6	H7	108.470	C3	C6	H8	108.470
C3	C6	C9	112.866	H4	C3	H5	107.569
H4	C3	C6	109.802	H5	C3	C6	109.802
C6	C9	H10	109.565	C6	C9	H11	109.565
C6	C9	C12	113.129	H7	C6	H8	106.774
H7	C6	C9	110.029	H8	C6	C9	110.029
C9	C12	H13	109.061	C9	C12	H14	109.061
C9	C12	C15	112.939	H10	C9	H11	106.220
H10	C9	C12	109.063	H11	C9	C12	109.063
C12	C15	H16	110.959	C12	C15	H17	110.959
C12	C15	H18	111.590	H13	C12	H14	106.241
H13	C12	C15	109.657	H14	C12	C15	109.657
H16	C15	H17	107.627	H16	C15	H18	107.766
H17	C15	H18	107.766

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.321
2	H	0.182
3	C	0.030
4	H	0.048
5	H	0.048
6	C	-0.159
7	H	0.094
8	H	0.094
9	C	-0.186
10	H	0.085
11	H	0.085
12	C	-0.157
13	H	0.088
14	H	0.088
15	C	-0.279
16	H	0.084
17	H	0.084
18	H	0.094

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

	x	y	z	Total
	1.212	0.734	0.000	1.417
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.945	-3.893	0.000
y	-3.893	-43.230	0.000
z	0.000	0.000	-39.476

Traceless
	x	y	z
x	6.408	-3.893	0.000
y	-3.893	-6.019	0.000
z	0.000	0.000	-0.389

Polar
3z²-r²	-0.778
x²-y²	8.285
xy	-3.893
xz	0.000
yz	0.000

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

	x	y	z
x	9.845	-1.180	0.000
y	-1.180	11.041	0.000
z	0.000	0.000	8.469

<r²> (average value of r²) Å²

<r²>	299.668
(<r²>)^1/2	17.311

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

using model chemistry: wB97X-D/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: wB97X-D/cc-pVTZ

States and conformations

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