CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G**

	hartrees
Energy at 0K	-272.838989
Energy at 298.15K	-272.852277
Nuclear repulsion energy	245.050019

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 B1B95/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3877	3702	17.67
2	A'	3143	3001	35.16
3	A'	3062	2924	49.59
4	A'	3057	2919	33.13
5	A'	3049	2911	23.74
6	A'	3031	2894	16.27
7	A'	2982	2847	58.12
8	A'	1538	1469	3.99
9	A'	1518	1449	5.02
10	A'	1508	1440	0.44
11	A'	1497	1430	0.77
12	A'	1494	1426	0.11
13	A'	1467	1401	9.09
14	A'	1418	1354	2.20
15	A'	1410	1347	0.93
16	A'	1355	1293	12.21
17	A'	1290	1232	32.64
18	A'	1234	1178	24.95
19	A'	1138	1086	12.43
20	A'	1100	1050	80.79
21	A'	1091	1041	0.47
22	A'	1058	1010	0.39
23	A'	1017	971	15.83
24	A'	909	868	4.15
25	A'	490	468	11.85
26	A'	360	344	0.05
27	A'	308	294	4.38
28	A'	131	125	1.39
29	A"	3135	2993	57.08
30	A"	3114	2974	55.58
31	A"	3092	2952	12.38
32	A"	3066	2927	3.50
33	A"	3014	2878	60.69
34	A"	1506	1438	6.85
35	A"	1332	1271	0.72
36	A"	1319	1259	1.10
37	A"	1298	1240	0.01
38	A"	1238	1182	0.57
39	A"	1192	1138	1.13
40	A"	987	943	1.38
41	A"	859	820	0.00
42	A"	773	738	0.32
43	A"	737	703	3.85
44	A"	284	271	122.90
45	A"	249	237	0.77
46	A"	151	144	1.50
47	A"	100	96	4.12
48	A"	75	72	0.94

Unscaled Zero Point Vibrational Energy (zpe) 36524.5 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 34873.6 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 B1B95/6-31G**

A	B	C
0.53025	0.03830	0.03694

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

Geometric Data calculated at B1B95/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.296	-2.793	0.000
H2	2.184	-3.162	0.000
C3	1.407	-1.384	0.000
H4	1.955	-1.024	0.885
H5	1.955	-1.024	-0.885
C6	0.009	-0.801	0.000
H7	-0.524	-1.182	-0.878
H8	-0.524	-1.182	0.878
C9	0.000	0.722	0.000
H10	0.547	1.093	0.876
H11	0.547	1.093	-0.876
C12	-1.405	1.315	0.000
H13	-1.951	0.944	0.875
H14	-1.951	0.944	-0.875
C15	-1.409	2.837	0.000
H16	-0.897	3.233	0.882
H17	-0.897	3.233	-0.882
H18	-2.426	3.237	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		0.9616	1.4135	2.0850	2.0850	2.3711	2.5836	2.5836	3.7460	4.0531	4.0531	4.9157	5.0271	5.0271	6.2458	6.4722	6.4722	7.0855
H2	0.9616		1.9404	2.3252	2.3252	3.2098	3.4671	3.4671	4.4557	4.6423	4.6423	5.7373	5.8925	5.8925	6.9924	7.1523	7.1523	7.8861
C3	1.4135	1.9404		1.1015	1.1015	1.5146	2.1308	2.1308	2.5325	2.7644	2.7644	3.8971	4.1787	4.1787	5.0739	5.2340	5.2340	6.0033
H4	2.0850	2.3252	1.1015		1.7701	2.1495	3.0461	2.4843	2.7666	2.5425	3.0930	4.1883	4.3740	4.7149	5.1969	5.1235	5.4197	6.1749
H5	2.0850	2.3252	1.1015	1.7701		2.1495	2.4843	3.0461	2.7666	3.0930	2.5425	4.1883	4.7149	4.3740	5.1969	5.4197	5.1235	6.1749
C6	2.3711	3.2098	1.5146	2.1495	2.1495		1.0954	1.0954	1.5231	2.1553	2.1553	2.5447	2.7665	2.7665	3.9047	4.2272	4.2272	4.7152
H7	2.5836	3.4671	2.1308	3.0461	2.4843	1.0954		1.7552	2.1614	3.0662	2.5150	2.7895	3.1034	2.5609	4.2082	4.7673	4.4307	4.8904
H8	2.5836	3.4671	2.1308	2.4843	3.0461	1.0954	1.7552		2.1614	2.5150	3.0662	2.7895	2.5609	3.1034	4.2082	4.4307	4.7673	4.8904
C9	3.7460	4.4557	2.5325	2.7666	2.7666	1.5231	2.1614	2.1614		1.0977	1.0977	1.5247	2.1498	2.1498	2.5413	2.8080	2.8080	3.4941
H10	4.0531	4.6423	2.7644	2.5425	3.0930	2.1553	3.0662	2.5150	1.0977		1.7526	2.1510	2.5025	3.0546	2.7632	2.5811	3.1230	3.7685
H11	4.0531	4.6423	2.7644	3.0930	2.5425	2.1553	2.5150	3.0662	1.0977	1.7526		2.1510	3.0546	2.5025	2.7632	3.1230	2.5811	3.7685
C12	4.9157	5.7373	3.8971	4.1883	4.1883	2.5447	2.7895	2.7895	1.5247	2.1510	2.1510		1.0962	1.0962	1.5223	2.1713	2.1713	2.1764
H13	5.0271	5.8925	4.1787	4.3740	4.7149	2.7665	3.1034	2.5609	2.1498	2.5025	3.0546	1.0962		1.7505	2.1547	2.5197	3.0718	2.4995
H14	5.0271	5.8925	4.1787	4.7149	4.3740	2.7665	2.5609	3.1034	2.1498	3.0546	2.5025	1.0962	1.7505		2.1547	3.0718	2.5197	2.4995
C15	6.2458	6.9924	5.0739	5.1969	5.1969	3.9047	4.2082	4.2082	2.5413	2.7632	2.7632	1.5223	2.1547	2.1547		1.0939	1.0939	1.0926
H16	6.4722	7.1523	5.2340	5.1235	5.4197	4.2272	4.7673	4.4307	2.8080	2.5811	3.1230	2.1713	2.5197	3.0718	1.0939		1.7636	1.7652
H17	6.4722	7.1523	5.2340	5.4197	5.1235	4.2272	4.4307	4.7673	2.8080	3.1230	2.5811	2.1713	3.0718	2.5197	1.0939	1.7636		1.7652
H18	7.0855	7.8861	6.0033	6.1749	6.1749	4.7152	4.8904	4.8904	3.4941	3.7685	3.7685	2.1764	2.4995	2.4995	1.0926	1.7652	1.7652

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	111.397	O1	C3	H5	111.397
O1	C3	C6	108.103	H2	O1	C3	108.057
C3	C6	H7	108.383	C3	C6	H8	108.383
C3	C6	C9	112.961	H4	C3	H5	106.941
H4	C3	C6	109.493	H5	C3	C6	109.493
C6	C9	H10	109.578	C6	C9	H11	109.578
C6	C9	C12	113.215	H7	C6	H8	106.491
H7	C6	C9	110.195	H8	C6	C9	110.195
C9	C12	H13	109.129	C9	C12	H14	109.129
C9	C12	C15	113.032	H10	C9	H11	105.940
H10	C9	C12	109.135	H11	C9	C12	109.135
C12	C15	H16	111.122	C12	C15	H17	111.122
C12	C15	H18	111.621	H13	C12	H14	105.960
H13	C12	C15	109.672	H14	C12	C15	109.672
H16	C15	H17	107.439	H16	C15	H18	107.671
H17	C15	H18	107.671

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.550
2	H	0.314
3	C	0.028
4	H	0.092
5	H	0.092
6	C	-0.229
7	H	0.126
8	H	0.126
9	C	-0.218
10	H	0.109
11	H	0.109
12	C	-0.219
13	H	0.115
14	H	0.115
15	C	-0.363
16	H	0.118
17	H	0.118
18	H	0.119

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

	x	y	z	Total
	1.260	0.692	0.000	1.438
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.230	-4.046	0.000
y	-4.046	-42.155	0.000
z	0.000	0.000	-39.190

Traceless
	x	y	z
x	6.442	-4.046	0.000
y	-4.046	-5.445	0.000
z	0.000	0.000	-0.997

Polar
3z²-r²	-1.994
x²-y²	7.925
xy	-4.046
xz	0.000
yz	0.000

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

	x	y	z
x	8.792	-1.156	0.000
y	-1.156	9.815	0.000
z	0.000	0.000	7.628

<r²> (average value of r²) Å²

<r²>	299.485
(<r²>)^1/2	17.306

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

using model chemistry: B1B95/6-31G**

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: B1B95/6-31G**

States and conformations

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