CCCBDB calculation results Page

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

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-269.385995
Energy at 298.15K	-269.398754
Nuclear repulsion energy	237.469068

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3475	3215	60.82
2	A'	3369	3117	4.30
3	A'	3237	2995	15.77
4	A'	3232	2990	1.87
5	A'	3221	2980	0.13
6	A'	3207	2967	4.36
7	A'	3093	2862	21.98
8	A'	1657	1533	2.16
9	A'	1648	1525	0.34
10	A'	1638	1515	1.31
11	A'	1625	1504	0.51
12	A'	1620	1499	0.38
13	A'	1552	1436	8.96
14	A'	1531	1417	0.55
15	A'	1487	1376	0.19
16	A'	1442	1334	5.97
17	A'	1377	1274	1.81
18	A'	1297	1200	24.43
19	A'	1171	1083	1.55
20	A'	1097	1015	0.08
21	A'	1080	999	6.51
22	A'	1059	979	0.75
23	A'	1021	944	9.09
24	A'	937	867	2.30
25	A'	471	436	4.63
26	A'	358	331	0.09
27	A'	301	279	2.11
28	A'	135	125	0.97
29	A"	3371	3119	7.63
30	A"	3345	3095	12.95
31	A"	3334	3084	0.57
32	A"	3319	3071	0.00
33	A"	3184	2946	28.47
34	A"	1647	1524	3.25
35	A"	1395	1291	0.02
36	A"	1379	1276	0.22
37	A"	1346	1245	0.32
38	A"	1289	1193	0.30
39	A"	1186	1097	1.37
40	A"	1038	961	1.28
41	A"	901	834	0.13
42	A"	802	742	0.65
43	A"	760	703	6.82
44	A"	327	303	56.70
45	A"	231	213	0.06
46	A"	127	117	0.23
47	A"	99	92	2.28
48	A"	64	59	0.68

Unscaled Zero Point Vibrational Energy (zpe) 38240.8 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 35380.4 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 BLYP/STO-3G

A	B	C
0.49572	0.03598	0.03467

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.341	-2.899	0.000
H2	2.351	-3.172	0.000
C3	1.463	-1.412	0.000
H4	2.016	-1.035	0.905
H5	2.016	-1.035	-0.905
C6	0.001	-0.822	0.000
H7	-0.538	-1.198	-0.897
H8	-0.538	-1.198	0.897
C9	0.000	0.752	0.000
H10	0.547	1.121	0.896
H11	0.547	1.121	-0.896
C12	-1.458	1.348	0.000
H13	-2.004	0.978	0.895
H14	-2.004	0.978	-0.895
C15	-1.462	2.918	0.000
H16	-0.945	3.311	0.898
H17	-0.945	3.311	-0.898
H18	-2.502	3.304	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		1.0461	1.4917	2.1795	2.1795	2.4720	2.6887	2.6887	3.8900	4.1945	4.1945	5.0866	5.1986	5.1986	6.4569	6.6779	6.6779	7.2966
H2	1.0461		1.9710	2.3451	2.3451	3.3235	3.6121	3.6121	4.5748	4.7420	4.7420	5.9110	6.0822	6.0822	7.1849	7.3278	7.3278	8.0921
C3	1.4917	1.9710		1.1257	1.1257	1.5767	2.2033	2.2033	2.6129	2.8389	2.8389	4.0191	4.3056	4.3056	5.2255	5.3771	5.3771	6.1612
H4	2.1795	2.3451	1.1257		1.8098	2.2189	3.1298	2.5592	2.8420	2.6086	3.1699	4.3087	4.4959	4.8430	5.3420	5.2583	5.5589	6.3284
H5	2.1795	2.3451	1.1257	1.8098		2.2189	2.5592	3.1298	2.8420	3.1699	2.6086	4.3087	4.8430	4.4959	5.3420	5.5589	5.2583	6.3284
C6	2.4720	3.3235	1.5767	2.2189	2.2189		1.1120	1.1120	1.5741	2.2077	2.2077	2.6148	2.8395	2.8395	4.0154	4.3335	4.3335	4.8252
H7	2.6887	3.6121	2.2033	3.1298	2.5592	1.1120		1.7936	2.2129	3.1252	2.5599	2.8518	3.1776	2.6240	4.3122	4.8699	4.5270	4.9924
H8	2.6887	3.6121	2.2033	2.5592	3.1298	1.1120	1.7936		2.2129	2.5599	3.1252	2.8518	2.6240	3.1776	4.3122	4.5270	4.8699	4.9924
C9	3.8900	4.5748	2.6129	2.8420	2.8420	1.5741	2.2129	2.2129		1.1124	1.1124	1.5748	2.2065	2.2065	2.6126	2.8714	2.8714	3.5730
H10	4.1945	4.7420	2.8389	2.6086	3.1699	2.2077	3.1252	2.5599	1.1124		1.7919	2.2075	2.5548	3.1203	2.8402	2.6496	3.2000	3.8549
H11	4.1945	4.7420	2.8389	3.1699	2.6086	2.2077	2.5599	3.1252	1.1124	1.7919		2.2075	3.1203	2.5548	2.8402	3.2000	2.6496	3.8549
C12	5.0866	5.9110	4.0191	4.3087	4.3087	2.6148	2.8518	2.8518	1.5748	2.2075	2.2075		1.1122	1.1122	1.5694	2.2186	2.2186	2.2166
H13	5.1986	6.0822	4.3056	4.4959	4.8430	2.8395	3.1776	2.6240	2.2065	2.5548	3.1203	1.1122		1.7910	2.2037	2.5618	3.1274	2.5410
H14	5.1986	6.0822	4.3056	4.8430	4.4959	2.8395	2.6240	3.1776	2.2065	3.1203	2.5548	1.1122	1.7910		2.2037	3.1274	2.5618	2.5410
C15	6.4569	7.1849	5.2255	5.3420	5.3420	4.0154	4.3122	4.3122	2.6126	2.8402	2.8402	1.5694	2.2037	2.2037		1.1088	1.1088	1.1089
H16	6.6779	7.3278	5.3771	5.2583	5.5589	4.3335	4.8699	4.5270	2.8714	2.6496	3.2000	2.2186	2.5618	3.1274	1.1088		1.7967	1.7975
H17	6.6779	7.3278	5.3771	5.5589	5.2583	4.3335	4.5270	4.8699	2.8714	3.2000	2.6496	2.2186	3.1274	2.5618	1.1088	1.7967		1.7975
H18	7.2966	8.0921	6.1612	6.3284	6.3284	4.8252	4.9924	4.9924	3.5730	3.8549	3.8549	2.2166	2.5410	2.5410	1.1089	1.7975	1.7975

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	111.998	O1	C3	H5	111.998
O1	C3	C6	107.306	H2	O1	C3	100.432
C3	C6	H7	108.836	C3	C6	H8	108.836
C3	C6	C9	112.048	H4	C3	H5	107.006
H4	C3	C6	109.249	H5	C3	C6	109.249
C6	C9	H10	109.318	C6	C9	H11	109.318
C6	C9	C12	112.277	H7	C6	H8	107.507
H7	C6	C9	109.750	H8	C6	C9	109.750
C9	C12	H13	109.193	C9	C12	H14	109.193
C9	C12	C15	112.387	H10	C9	H11	107.294
H10	C9	C12	109.253	H11	C9	C12	109.253
C12	C15	H16	110.694	C12	C15	H17	110.694
C12	C15	H18	110.532	H13	C12	H14	107.246
H13	C12	C15	109.343	H14	C12	C15	109.343
H16	C15	H17	108.234	H16	C15	H18	108.299
H17	C15	H18	108.299

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.223
2	H	0.150
3	C	-0.054
4	H	0.055
5	H	0.055
6	C	-0.131
7	H	0.071
8	H	0.071
9	C	-0.127
10	H	0.064
11	H	0.064
12	C	-0.125
13	H	0.066
14	H	0.066
15	C	-0.212
16	H	0.069
17	H	0.069
18	H	0.070

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

	x	y	z	Total
	0.965	0.688	0.000	1.185
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.811	-2.483	0.000
y	-2.483	-39.906	0.000
z	0.000	0.000	-36.645

Traceless
	x	y	z
x	5.465	-2.483	0.000
y	-2.483	-5.178	0.000
z	0.000	0.000	-0.287

Polar
3z²-r²	-0.574
x²-y²	7.095
xy	-2.483
xz	0.000
yz	0.000

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

	x	y	z
x	4.946	-0.932	0.000
y	-0.932	5.671	0.000
z	0.000	0.000	3.942

<r²> (average value of r²) Å²

<r²>	315.526
(<r²>)^1/2	17.763

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

using model chemistry: BLYP/STO-3G

States and conformations

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

using model chemistry: BLYP/STO-3G

States and conformations

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