CCCBDB calculation results Page

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

Energy calculated at B1B95/6-311G**

	hartrees
Energy at 0K	-272.899415
Energy at 298.15K	-272.912702
Nuclear repulsion energy	245.284232

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 B1B95/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3885	3730	27.29
2	A'	3119	2995	40.49
3	A'	3046	2925	57.08
4	A'	3040	2919	37.59
5	A'	3034	2912	23.54
6	A'	3016	2895	17.93
7	A'	2975	2856	57.79
8	A'	1525	1464	3.31
9	A'	1506	1446	7.39
10	A'	1497	1437	0.43
11	A'	1486	1427	0.86
12	A'	1482	1423	0.05
13	A'	1460	1402	5.14
14	A'	1405	1349	3.38
15	A'	1401	1345	1.11
16	A'	1350	1296	10.81
17	A'	1288	1237	33.38
18	A'	1235	1185	21.19
19	A'	1131	1085	6.25
20	A'	1090	1046	71.47
21	A'	1088	1045	19.78
22	A'	1055	1013	1.55
23	A'	1016	975	12.56
24	A'	905	869	4.34
25	A'	489	469	12.01
26	A'	359	345	0.06
27	A'	306	294	4.48
28	A'	129	124	1.44
29	A"	3112	2988	72.45
30	A"	3094	2971	57.95
31	A"	3071	2948	10.56
32	A"	3044	2923	3.34
33	A"	3005	2886	53.55
34	A"	1494	1435	8.38
35	A"	1328	1275	0.74
36	A"	1316	1264	0.73
37	A"	1295	1243	0.00
38	A"	1233	1184	0.50
39	A"	1186	1138	1.15
40	A"	984	945	1.43
41	A"	858	824	0.01
42	A"	773	743	0.18
43	A"	734	705	3.69
44	A"	282	271	118.58
45	A"	244	235	0.51
46	A"	148	142	1.10
47	A"	97	93	4.00
48	A"	73	70	0.97

Unscaled Zero Point Vibrational Energy (zpe) 36344.4 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 34894.3 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 B1B95/6-311G**

A	B	C
0.53128	0.03837	0.03701

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

Geometric Data calculated at B1B95/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.293	-2.791	0.000
H2	2.177	-3.161	0.000
C3	1.406	-1.381	0.000
H4	1.952	-1.027	0.886
H5	1.952	-1.027	-0.886
C6	0.010	-0.800	0.000
H7	-0.521	-1.180	-0.877
H8	-0.521	-1.180	0.877
C9	0.000	0.722	0.000
H10	0.546	1.093	0.876
H11	0.546	1.093	-0.876
C12	-1.404	1.314	0.000
H13	-1.948	0.944	0.875
H14	-1.948	0.944	-0.875
C15	-1.407	2.835	0.000
H16	-0.895	3.229	0.881
H17	-0.895	3.229	-0.881
H18	-2.423	3.235	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		0.9581	1.4153	2.0818	2.0818	2.3691	2.5798	2.5798	3.7437	4.0511	4.0511	4.9115	5.0222	5.0222	6.2408	6.4664	6.4664	7.0798
H2	0.9581		1.9398	2.3217	2.3217	3.2045	3.4598	3.4598	4.4512	4.6388	4.6388	5.7306	5.8847	5.8847	6.9853	7.1447	7.1447	7.8779
C3	1.4153	1.9398		1.0994	1.0994	1.5118	2.1267	2.1267	2.5294	2.7612	2.7612	3.8927	4.1738	4.1738	5.0682	5.2273	5.2273	5.9969
H4	2.0818	2.3217	1.0994		1.7727	2.1461	3.0410	2.4774	2.7663	2.5433	3.0940	4.1858	4.3696	4.7111	5.1942	5.1204	5.4169	6.1710
H5	2.0818	2.3217	1.0994	1.7727		2.1461	2.4774	3.0410	2.7663	3.0940	2.5433	4.1858	4.7111	4.3696	5.1942	5.4169	5.1204	6.1710
C6	2.3691	3.2045	1.5118	2.1461	2.1461		1.0940	1.0940	1.5215	2.1526	2.1526	2.5426	2.7642	2.7642	3.9012	4.2224	4.2224	4.7114
H7	2.5798	3.4598	2.1267	3.0410	2.4774	1.0940		1.7545	2.1585	3.0621	2.5107	2.7872	3.1013	2.5591	4.2045	4.7621	4.4255	4.8868
H8	2.5798	3.4598	2.1267	2.4774	3.0410	1.0940	1.7545		2.1585	2.5107	3.0621	2.7872	2.5591	3.1013	4.2045	4.4255	4.7621	4.8868
C9	3.7437	4.4512	2.5294	2.7663	2.7663	1.5215	2.1585	2.1585		1.0964	1.0964	1.5232	2.1472	2.1472	2.5388	2.8045	2.8045	3.4906
H10	4.0511	4.6388	2.7612	2.5433	3.0940	2.1526	3.0621	2.5107	1.0964		1.7514	2.1483	2.4985	3.0506	2.7598	2.5772	3.1190	3.7639
H11	4.0511	4.6388	2.7612	3.0940	2.5433	2.1526	2.5107	3.0621	1.0964	1.7514		2.1483	3.0506	2.4985	2.7598	3.1190	2.5772	3.7639
C12	4.9115	5.7306	3.8927	4.1858	4.1858	2.5426	2.7872	2.7872	1.5232	2.1483	2.1483		1.0948	1.0948	1.5213	2.1691	2.1691	2.1748
H13	5.0222	5.8847	4.1738	4.3696	4.7111	2.7642	3.1013	2.5591	2.1472	2.4985	3.0506	1.0948		1.7491	2.1529	2.5167	3.0686	2.4979
H14	5.0222	5.8847	4.1738	4.7111	4.3696	2.7642	2.5591	3.1013	2.1472	3.0506	2.4985	1.0948	1.7491		2.1529	3.0686	2.5167	2.4979
C15	6.2408	6.9853	5.0682	5.1942	5.1942	3.9012	4.2045	4.2045	2.5388	2.7598	2.7598	1.5213	2.1529	2.1529		1.0928	1.0928	1.0914
H16	6.4664	7.1447	5.2273	5.1204	5.4169	4.2224	4.7621	4.4255	2.8045	2.5772	3.1190	2.1691	2.5167	3.0686	1.0928		1.7623	1.7634
H17	6.4664	7.1447	5.2273	5.4169	5.1204	4.2224	4.4255	4.7621	2.8045	3.1190	2.5772	2.1691	3.0686	2.5167	1.0928	1.7623		1.7634
H18	7.0798	7.8779	5.9969	6.1710	6.1710	4.7114	4.8868	4.8868	3.4906	3.7639	3.7639	2.1748	2.4979	2.4979	1.0914	1.7634	1.7634

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	111.139	O1	C3	H5	111.139
O1	C3	C6	108.021	H2	O1	C3	108.077
C3	C6	H7	108.334	C3	C6	H8	108.334
C3	C6	C9	112.999	H4	C3	H5	107.460
H4	C3	C6	109.536	H5	C3	C6	109.536
C6	C9	H10	109.555	C6	C9	H11	109.555
C6	C9	C12	113.254	H7	C6	H8	106.616
H7	C6	C9	110.165	H8	C6	C9	110.165
C9	C12	H13	109.106	C9	C12	H14	109.106
C9	C12	C15	112.999	H10	C9	H11	106.018
H10	C9	C12	109.101	H11	C9	C12	109.101
C12	C15	H16	111.087	C12	C15	H17	111.087
C12	C15	H18	111.634	H13	C12	H14	106.030
H13	C12	C15	109.680	H14	C12	C15	109.680
H16	C15	H17	107.480	H16	C15	H18	107.681
H17	C15	H18	107.681

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.402
2	H	0.241
3	C	-0.023
4	H	0.100
5	H	0.100
6	C	-0.274
7	H	0.134
8	H	0.134
9	C	-0.261
10	H	0.121
11	H	0.121
12	C	-0.267
13	H	0.126
14	H	0.126
15	C	-0.333
16	H	0.118
17	H	0.118
18	H	0.122

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

	x	y	z	Total
	1.288	0.698	0.000	1.465
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.832	-4.077	0.000
y	-4.077	-43.065	0.000
z	0.000	0.000	-39.604

Traceless
	x	y	z
x	6.503	-4.077	0.000
y	-4.077	-5.848	0.000
z	0.000	0.000	-0.655

Polar
3z²-r²	-1.310
x²-y²	8.234
xy	-4.077
xz	0.000
yz	0.000

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

	x	y	z
x	9.467	-1.181	0.000
y	-1.181	10.546	0.000
z	0.000	0.000	8.083

<r²> (average value of r²) Å²

<r²>	299.378
(<r²>)^1/2	17.303

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

using model chemistry: B1B95/6-311G**

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: B1B95/6-311G**

States and conformations

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