CCCBDB calculation results Page

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

Energy calculated at BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-272.861917
Energy at 298.15K	-272.874971
Nuclear repulsion energy	241.475993

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 BLYP/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3678	3671	15.61
2	A'	3017	3012	43.97
3	A'	2955	2950	69.10
4	A'	2948	2943	40.84
5	A'	2941	2936	19.96
6	A'	2927	2921	20.19
7	A'	2899	2894	49.82
8	A'	1460	1457	2.89
9	A'	1450	1447	3.79
10	A'	1440	1437	0.46
11	A'	1430	1427	0.65
12	A'	1427	1424	0.40
13	A'	1382	1379	6.89
14	A'	1351	1349	1.81
15	A'	1337	1335	0.30
16	A'	1302	1300	9.69
17	A'	1245	1243	18.08
18	A'	1191	1189	18.72
19	A'	1079	1077	2.01
20	A'	1031	1030	0.12
21	A'	1008	1006	31.22
22	A'	973	971	77.79
23	A'	965	963	2.03
24	A'	865	863	4.89
25	A'	480	479	12.29
26	A'	352	351	0.07
27	A'	305	305	4.39
28	A'	133	132	1.40
29	A"	3011	3005	87.94
30	A"	2998	2992	50.53
31	A"	2973	2968	9.57
32	A"	2949	2943	3.51
33	A"	2929	2923	36.38
34	A"	1436	1433	6.13
35	A"	1282	1280	0.70
36	A"	1271	1269	0.79
37	A"	1247	1245	0.05
38	A"	1187	1184	0.01
39	A"	1139	1136	0.38
40	A"	953	951	0.47
41	A"	833	832	0.01
42	A"	748	746	0.15
43	A"	708	707	2.33
44	A"	271	271	97.83
45	A"	229	229	0.29
46	A"	134	133	1.98
47	A"	85	85	3.72
48	A"	67	67	2.36

Unscaled Zero Point Vibrational Energy (zpe) 35010.2 cm^-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 34943.7 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 BLYP/aug-cc-pVDZ

A	B	C
0.51703	0.03714	0.03583

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.322	-2.839	0.000
H2	2.220	-3.216	0.000
C3	1.433	-1.390	0.000
H4	1.990	-1.048	0.899
H5	1.990	-1.048	-0.899
C6	0.016	-0.808	0.000
H7	-0.522	-1.191	-0.889
H8	-0.522	-1.191	0.889
C9	0.000	0.736	0.000
H10	0.550	1.113	0.887
H11	0.550	1.113	-0.887
C12	-1.426	1.330	0.000
H13	-1.976	0.954	0.886
H14	-1.976	0.954	-0.886
C15	-1.445	2.873	0.000
H16	-0.933	3.279	0.894
H17	-0.933	3.279	-0.894
H18	-2.481	3.262	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		0.9742	1.4532	2.1124	2.1124	2.4148	2.6280	2.6280	3.8120	4.1237	4.1237	4.9935	5.1038	5.1038	6.3472	6.5816	6.5816	7.1886
H2	0.9742		1.9885	2.3586	2.3586	3.2648	3.5230	3.5230	4.5336	4.7248	4.7248	5.8281	5.9820	5.9820	7.1075	7.2756	7.2756	8.0037
C3	1.4532	1.9885		1.1114	1.1114	1.5321	2.1572	2.1572	2.5644	2.7991	2.7991	3.9467	4.2310	4.2310	5.1440	5.3105	5.3105	6.0791
H4	2.1124	2.3586	1.1114		1.7983	2.1821	3.0867	2.5161	2.8199	2.5973	3.1522	4.2583	4.4423	4.7876	5.2900	5.2219	5.5211	6.2741
H5	2.1124	2.3586	1.1114	1.7983		2.1821	2.5161	3.0867	2.8199	3.1522	2.5973	4.2583	4.7876	4.4423	5.2900	5.5211	5.2219	6.2741
C6	2.4148	3.2648	1.5321	2.1821	2.1821		1.1076	1.1076	1.5444	2.1824	2.1824	2.5791	2.8031	2.8031	3.9605	4.2900	4.2900	4.7742
H7	2.6280	3.5230	2.1572	3.0867	2.5161	1.1076		1.7777	2.1860	3.1007	2.5417	2.8223	3.1411	2.5915	4.2616	4.8302	4.4893	4.9449
H8	2.6280	3.5230	2.1572	2.5161	3.0867	1.1076	1.7777		2.1860	2.5417	3.1007	2.8223	2.5915	3.1411	4.2616	4.4893	4.8302	4.9449
C9	3.8120	4.5336	2.5644	2.8199	2.8199	1.5444	2.1860	2.1860		1.1096	1.1096	1.5448	2.1762	2.1762	2.5796	2.8522	2.8522	3.5397
H10	4.1237	4.7248	2.7991	2.5973	3.1522	2.1824	3.1007	2.5417	1.1096		1.7741	2.1766	2.5303	3.0898	2.8042	2.6248	3.1718	3.8189
H11	4.1237	4.7248	2.7991	3.1522	2.5973	2.1824	2.5417	3.1007	1.1096	1.7741		2.1766	3.0898	2.5303	2.8042	3.1718	2.6248	3.8189
C12	4.9935	5.8281	3.9467	4.2583	4.2583	2.5791	2.8223	2.8223	1.5448	2.1766	2.1766		1.1085	1.1085	1.5429	2.1999	2.1999	2.2003
H13	5.1038	5.9820	4.2310	4.4423	4.7876	2.8031	3.1411	2.5915	2.1762	2.5303	3.0898	1.1085		1.7723	2.1791	2.5479	3.1079	2.5226
H14	5.1038	5.9820	4.2310	4.7876	4.4423	2.8031	2.5915	3.1411	2.1762	3.0898	2.5303	1.1085	1.7723		2.1791	3.1079	2.5479	2.5226
C15	6.3472	7.1075	5.1440	5.2900	5.2900	3.9605	4.2616	4.2616	2.5796	2.8042	2.8042	1.5429	2.1791	2.1791		1.1070	1.1070	1.1058
H16	6.5816	7.2756	5.3105	5.2219	5.5211	4.2900	4.8302	4.4893	2.8522	2.6248	3.1718	2.1999	2.5479	3.1079	1.1070		1.7872	1.7870
H17	6.5816	7.2756	5.3105	5.5211	5.2219	4.2900	4.4893	4.8302	2.8522	3.1718	2.6248	2.1999	3.1079	2.5479	1.1070	1.7872		1.7870
H18	7.1886	8.0037	6.0791	6.2741	6.2741	4.7742	4.9449	4.9449	3.5397	3.8189	3.8189	2.2003	2.5226	2.5226	1.1058	1.7870	1.7870

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	110.194	O1	C3	H5	110.194
O1	C3	C6	107.946	H2	O1	C3	108.396
C3	C6	H7	108.542	C3	C6	H8	108.542
C3	C6	C9	112.931	H4	C3	H5	108.003
H4	C3	C6	110.255	H5	C3	C6	110.255
C6	C9	H10	109.547	C6	C9	H11	109.547
C6	C9	C12	113.207	H7	C6	H8	106.739
H7	C6	C9	109.940	H8	C6	C9	109.940
C9	C12	H13	109.103	C9	C12	H14	109.103
C9	C12	C15	113.324	H10	C9	H11	106.158
H10	C9	C12	109.069	H11	C9	C12	109.069
C12	C15	H16	111.161	C12	C15	H17	111.161
C12	C15	H18	111.271	H13	C12	H14	106.148
H13	C12	C15	109.455	H14	C12	C15	109.455
H16	C15	H17	107.643	H16	C15	H18	107.716
H17	C15	H18	107.716

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.426
2	H	0.079
3	C	1.462
4	H	-0.533
5	H	-0.533
6	C	0.992
7	H	-0.501
8	H	-0.501
9	C	1.071
10	H	-0.610
11	H	-0.610
12	C	1.249
13	H	-0.553
14	H	-0.553
15	C	0.988
16	H	-0.341
17	H	-0.341
18	H	-0.341

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

	x	y	z	Total
	1.105	0.922	0.000	1.440
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.482	-3.550	0.000
y	-3.550	-45.646	0.000
z	0.000	0.000	-40.875

Traceless
	x	y	z
x	6.778	-3.550	0.000
y	-3.550	-6.967	0.000
z	0.000	0.000	0.189

Polar
3z²-r²	0.378
x²-y²	9.164
xy	-3.550
xz	0.000
yz	0.000

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

	x	y	z
x	11.248	-1.410	0.000
y	-1.410	12.911	0.000
z	0.000	0.000	9.582

<r²> (average value of r²) Å²

<r²>	309.506
(<r²>)^1/2	17.593

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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