CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-272.987913
Energy at 298.15K	-273.001255
Nuclear repulsion energy	245.036338

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3908	3739	28.91
2	A'	3124	2989	39.87
3	A'	3053	2921	58.35
4	A'	3046	2914	36.04
5	A'	3039	2908	21.75
6	A'	3023	2892	17.77
7	A'	2984	2855	55.14
8	A'	1532	1466	3.56
9	A'	1513	1447	8.24
10	A'	1504	1439	0.41
11	A'	1493	1429	0.91
12	A'	1490	1425	0.07
13	A'	1469	1406	4.70
14	A'	1414	1353	3.20
15	A'	1411	1350	1.70
16	A'	1361	1302	10.39
17	A'	1299	1243	34.09
18	A'	1244	1190	21.88
19	A'	1137	1088	5.90
20	A'	1095	1048	89.30
21	A'	1092	1045	1.51
22	A'	1059	1013	1.64
23	A'	1020	976	13.21
24	A'	910	870	4.19
25	A'	498	476	12.17
26	A'	364	349	0.06
27	A'	313	300	4.61
28	A'	133	127	1.52
29	A"	3118	2983	72.70
30	A"	3101	2966	55.73
31	A"	3077	2943	9.47
32	A"	3051	2918	3.18
33	A"	3015	2884	50.95
34	A"	1501	1436	8.57
35	A"	1338	1280	0.68
36	A"	1326	1268	0.56
37	A"	1304	1248	0.00
38	A"	1241	1187	0.58
39	A"	1193	1142	1.14
40	A"	992	949	1.45
41	A"	866	828	0.00
42	A"	780	746	0.19
43	A"	740	708	3.98
44	A"	279	267	119.58
45	A"	246	236	0.70
46	A"	151	145	1.26
47	A"	98	93	4.27
48	A"	75	72	1.00

Unscaled Zero Point Vibrational Energy (zpe) 36509.1 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 34928.3 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 mPW1PW91/6-311G**

A	B	C
0.53111	0.03826	0.03690

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.296	-2.794	0.000
H2	2.179	-3.163	0.000
C3	1.408	-1.384	0.000
H4	1.955	-1.030	0.887
H5	1.955	-1.030	-0.887
C6	0.011	-0.801	0.000
H7	-0.521	-1.182	-0.878
H8	-0.521	-1.182	0.878
C9	0.000	0.723	0.000
H10	0.546	1.094	0.876
H11	0.546	1.094	-0.876
C12	-1.405	1.316	0.000
H13	-1.951	0.946	0.875
H14	-1.951	0.946	-0.875
C15	-1.411	2.839	0.000
H16	-0.900	3.235	0.882
H17	-0.900	3.235	-0.882
H18	-2.428	3.236	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		0.9572	1.4154	2.0814	2.0814	2.3718	2.5829	2.5829	3.7483	4.0557	4.0557	4.9180	5.0294	5.0294	6.2495	6.4772	6.4772	7.0877
H2	0.9572		1.9392	2.3202	2.3202	3.2062	3.4620	3.4620	4.4548	4.6425	4.6425	5.7360	5.8909	5.8909	6.9930	7.1547	7.1547	7.8850
C3	1.4154	1.9392		1.1000	1.1000	1.5133	2.1285	2.1285	2.5335	2.7654	2.7654	3.8983	4.1799	4.1799	5.0764	5.2378	5.2378	6.0046
H4	2.0814	2.3202	1.1000		1.7736	2.1483	3.0435	2.4799	2.7713	2.5487	3.0990	4.1924	4.3769	4.7181	5.2038	5.1324	5.4286	6.1803
H5	2.0814	2.3202	1.1000	1.7736		2.1483	2.4799	3.0435	2.7713	3.0990	2.5487	4.1924	4.7181	4.3769	5.2038	5.4286	5.1324	6.1803
C6	2.3718	3.2062	1.5133	2.1483	2.1483		1.0948	1.0948	1.5233	2.1546	2.1546	2.5464	2.7686	2.7686	3.9071	4.2302	4.2302	4.7165
H7	2.5829	3.4620	2.1285	3.0435	2.4799	1.0948		1.7553	2.1605	3.0646	2.5131	2.7908	3.1053	2.5634	4.2100	4.7694	4.4330	4.8913
H8	2.5829	3.4620	2.1285	2.4799	3.0435	1.0948	1.7553		2.1605	2.5131	3.0646	2.7908	2.5634	3.1053	4.2100	4.4330	4.7694	4.8913
C9	3.7483	4.4548	2.5335	2.7713	2.7713	1.5233	2.1605	2.1605		1.0972	1.0972	1.5248	2.1496	2.1496	2.5430	2.8106	2.8106	3.4946
H10	4.0557	4.6425	2.7654	2.5487	3.0990	2.1546	3.0646	2.5131	1.0972		1.7525	2.1501	2.5013	3.0534	2.7642	2.5838	3.1251	3.7687
H11	4.0557	4.6425	2.7654	3.0990	2.5487	2.1546	2.5131	3.0646	1.0972	1.7525		2.1501	3.0534	2.5013	2.7642	3.1251	2.5838	3.7687
C12	4.9180	5.7360	3.8983	4.1924	4.1924	2.5464	2.7908	2.7908	1.5248	2.1501	2.1501		1.0957	1.0957	1.5228	2.1718	2.1718	2.1760
H13	5.0294	5.8909	4.1799	4.3769	4.7181	2.7686	3.1053	2.5634	2.1496	2.5013	3.0534	1.0957		1.7500	2.1540	2.5190	3.0711	2.4978
H14	5.0294	5.8909	4.1799	4.7181	4.3769	2.7686	2.5634	3.1053	2.1496	3.0534	2.5013	1.0957	1.7500		2.1540	3.0711	2.5190	2.4978
C15	6.2495	6.9930	5.0764	5.2038	5.2038	3.9071	4.2100	4.2100	2.5430	2.7642	2.7642	1.5228	2.1540	2.1540		1.0936	1.0936	1.0923
H16	6.4772	7.1547	5.2378	5.1324	5.4286	4.2302	4.7694	4.4330	2.8106	2.5838	3.1251	2.1718	2.5190	3.0711	1.0936		1.7636	1.7644
H17	6.4772	7.1547	5.2378	5.4286	5.1324	4.2302	4.4330	4.7694	2.8106	3.1251	2.5838	2.1718	3.0711	2.5190	1.0936	1.7636		1.7644
H18	7.0877	7.8850	6.0046	6.1803	6.1803	4.7165	4.8913	4.8913	3.4946	3.7687	3.7687	2.1760	2.4978	2.4978	1.0923	1.7644	1.7644

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	111.063	O1	C3	H5	111.063
O1	C3	C6	108.118	H2	O1	C3	108.079
C3	C6	H7	108.325	C3	C6	H8	108.325
C3	C6	C9	113.088	H4	C3	H5	107.448
H4	C3	C6	109.569	H5	C3	C6	109.569
C6	C9	H10	109.543	C6	C9	H11	109.543
C6	C9	C12	113.317	H7	C6	H8	106.575
H7	C6	C9	110.147	H8	C6	C9	110.147
C9	C12	H13	109.132	C9	C12	H14	109.132
C9	C12	C15	113.110	H10	C9	H11	105.999
H10	C9	C12	109.089	H11	C9	C12	109.089
C12	C15	H16	111.150	C12	C15	H17	111.150
C12	C15	H18	111.570	H13	C12	H14	105.987
H13	C12	C15	109.615	H14	C12	C15	109.615
H16	C15	H17	107.488	H16	C15	H18	107.644
H17	C15	H18	107.644

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.409
2	H	0.240
3	C	-0.006
4	H	0.098
5	H	0.098
6	C	-0.271
7	H	0.131
8	H	0.131
9	C	-0.257
10	H	0.119
11	H	0.119
12	C	-0.264
13	H	0.124
14	H	0.124
15	C	-0.327
16	H	0.117
17	H	0.117
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
	1.299	0.712	0.000	1.481
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.708	-4.080	0.000
y	-4.080	-43.037	0.000
z	0.000	0.000	-39.514

Traceless
	x	y	z
x	6.568	-4.080	0.000
y	-4.080	-5.927	0.000
z	0.000	0.000	-0.641

Polar
3z²-r²	-1.282
x²-y²	8.330
xy	-4.080
xz	0.000
yz	0.000

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

	x	y	z
x	9.390	-1.170	0.000
y	-1.170	10.460	0.000
z	0.000	0.000	8.022

<r²> (average value of r²) Å²

<r²>	300.080
(<r²>)^1/2	17.323

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

using model chemistry: mPW1PW91/6-311G**

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: mPW1PW91/6-311G**

States and conformations

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