CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/3-21G

	hartrees
Energy at 0K	-271.419303
Energy at 298.15K	-271.432733
Nuclear repulsion energy	243.543172

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 mPW1PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3563	3401	0.10
2	A'	3143	3001	31.13
3	A'	3090	2949	29.78
4	A'	3068	2929	36.77
5	A'	3066	2927	13.19
6	A'	3050	2911	10.83
7	A'	3002	2865	45.03
8	A'	1593	1521	3.20
9	A'	1572	1501	9.56
10	A'	1562	1491	5.89
11	A'	1550	1480	0.22
12	A'	1546	1476	0.00
13	A'	1480	1413	3.53
14	A'	1462	1396	7.88
15	A'	1411	1347	0.52
16	A'	1389	1326	5.56
17	A'	1334	1273	26.85
18	A'	1264	1207	29.64
19	A'	1150	1098	6.84
20	A'	1082	1033	0.09
21	A'	1054	1006	36.05
22	A'	1042	995	13.64
23	A'	1007	961	34.51
24	A'	915	874	5.20
25	A'	495	472	14.02
26	A'	371	354	0.18
27	A'	311	297	6.91
28	A'	136	130	2.22
29	A"	3146	3003	90.73
30	A"	3140	2997	0.09
31	A"	3108	2967	5.15
32	A"	3082	2942	2.61
33	A"	3032	2894	59.42
34	A"	1569	1498	10.47
35	A"	1380	1318	1.18
36	A"	1364	1302	1.27
37	A"	1341	1280	0.58
38	A"	1266	1208	0.17
39	A"	1201	1146	0.31
40	A"	1033	986	1.97
41	A"	898	857	0.09
42	A"	807	770	0.32
43	A"	758	723	7.28
44	A"	297	283	143.46
45	A"	252	240	0.75
46	A"	154	147	2.14
47	A"	105	100	5.15
48	A"	76	72	1.11

Unscaled Zero Point Vibrational Energy (zpe) 36857.1 cm^-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 35183.8 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 mPW1PW91/3-21G

A	B	C
0.51527	0.03809	0.03669

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

Geometric Data calculated at mPW1PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.301	-2.805	0.000
H2	2.209	-3.198	0.000
C3	1.435	-1.359	0.000
H4	1.970	-0.992	0.890
H5	1.970	-0.992	-0.890
C6	0.017	-0.802	0.000
H7	-0.502	-1.189	-0.884
H8	-0.502	-1.189	0.884
C9	0.000	0.731	0.000
H10	0.535	1.104	0.884
H11	0.535	1.104	-0.884
C12	-1.427	1.302	0.000
H13	-1.962	0.930	0.883
H14	-1.962	0.930	-0.883
C15	-1.429	2.838	0.000
H16	-0.912	3.222	0.887
H17	-0.912	3.222	-0.887
H18	-2.450	3.234	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		0.9891	1.4519	2.1279	2.1279	2.3788	2.5772	2.5772	3.7678	4.0808	4.0808	4.9305	5.0378	5.0378	6.2687	6.4814	6.4814	7.1088
H2	0.9891		1.9947	2.3909	2.3909	3.2467	3.4875	3.4875	4.5071	4.7002	4.7002	5.7850	5.9343	5.9343	7.0473	7.1930	7.1930	7.9415
C3	1.4519	1.9947		1.1013	1.1013	1.5231	2.1356	2.1356	2.5354	2.7679	2.7679	3.9080	4.1905	4.1905	5.0812	5.2233	5.2233	6.0155
H4	2.1279	2.3909	1.1013		1.7790	2.1541	3.0485	2.4796	2.7638	2.5399	3.0979	4.1939	4.3764	4.7217	5.1969	5.1048	5.4051	6.1787
H5	2.1279	2.3909	1.1013	1.7790		2.1541	2.4796	3.0485	2.7638	3.0979	2.5399	4.1939	4.7217	4.3764	5.1969	5.4051	5.1048	6.1787
C6	2.3788	3.2467	1.5231	2.1541	2.1541		1.0957	1.0957	1.5335	2.1648	2.1648	2.5523	2.7747	2.7747	3.9171	4.2243	4.2243	4.7304
H7	2.5772	3.4875	2.1356	3.0485	2.4796	1.0957		1.7679	2.1728	3.0762	2.5173	2.8008	3.1221	2.5740	4.2262	4.7710	4.4302	4.9133
H8	2.5772	3.4875	2.1356	2.4796	3.0485	1.0957	1.7679		2.1728	2.5173	3.0762	2.8008	2.5740	3.1221	4.2262	4.4302	4.7710	4.9133
C9	3.7678	4.5071	2.5354	2.7638	2.7638	1.5335	2.1728	2.1728		1.0989	1.0989	1.5368	2.1607	2.1607	2.5459	2.7970	2.7970	3.5022
H10	4.0808	4.7002	2.7679	2.5399	3.0979	2.1648	3.0762	2.5173	1.0989		1.7683	2.1610	2.5032	3.0641	2.7649	2.5649	3.1170	3.7717
H11	4.0808	4.7002	2.7679	3.0979	2.5399	2.1648	2.5173	3.0762	1.0989	1.7683		2.1610	3.0641	2.5032	2.7649	3.1170	2.5649	3.7717
C12	4.9305	5.7850	3.9080	4.1939	4.1939	2.5523	2.8008	2.8008	1.5368	2.1610	2.1610		1.0974	1.0974	1.5358	2.1762	2.1762	2.1858
H13	5.0378	5.9343	4.1905	4.3764	4.7217	2.7747	3.1221	2.5740	2.1607	2.5032	3.0641	1.0974		1.7659	2.1686	2.5202	3.0796	2.5146
H14	5.0378	5.9343	4.1905	4.7217	4.3764	2.7747	2.5740	3.1221	2.1607	3.0641	2.5032	1.0974	1.7659		2.1686	3.0796	2.5202	2.5146
C15	6.2687	7.0473	5.0812	5.1969	5.1969	3.9171	4.2262	4.2262	2.5459	2.7649	2.7649	1.5358	2.1686	2.1686		1.0957	1.0957	1.0948
H16	6.4814	7.1930	5.2233	5.1048	5.4051	4.2243	4.7710	4.4302	2.7970	2.5649	3.1170	2.1762	2.5202	3.0796	1.0957		1.7738	1.7747
H17	6.4814	7.1930	5.2233	5.4051	5.1048	4.2243	4.4302	4.7710	2.7970	3.1170	2.5649	2.1762	3.0796	2.5202	1.0957	1.7738		1.7747
H18	7.1088	7.9415	6.0155	6.1787	6.1787	4.7304	4.9133	4.9133	3.5022	3.7717	3.7717	2.1858	2.5146	2.5146	1.0948	1.7747	1.7747

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	112.175	O1	C3	H5	112.175
O1	C3	C6	106.158	H2	O1	C3	108.101
C3	C6	H7	108.164	C3	C6	H8	108.164
C3	C6	C9	112.090	H4	C3	H5	107.741
H4	C3	C6	109.271	H5	C3	C6	109.271
C6	C9	H10	109.535	C6	C9	H11	109.535
C6	C9	C12	112.460	H7	C6	H8	107.565
H7	C6	C9	110.356	H8	C6	C9	110.356
C9	C12	H13	109.078	C9	C12	H14	109.078
C9	C12	C15	111.901	H10	C9	H11	107.140
H10	C9	C12	109.013	H11	C9	C12	109.013
C12	C15	H16	110.460	C12	C15	H17	110.460
C12	C15	H18	111.277	H13	C12	H14	107.140
H13	C12	C15	109.761	H14	C12	C15	109.761
H16	C15	H17	108.086	H16	C15	H18	108.228
H17	C15	H18	108.228

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.575
2	H	0.348
3	C	-0.170
4	H	0.190
5	H	0.190
6	C	-0.438
7	H	0.229
8	H	0.229
9	C	-0.425
10	H	0.209
11	H	0.209
12	C	-0.434
13	H	0.215
14	H	0.215
15	C	-0.624
16	H	0.210
17	H	0.210
18	H	0.212

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

	x	y	z	Total
	1.444	0.787	0.000	1.644
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.833	-4.356	0.000
y	-4.356	-42.496	0.000
z	0.000	0.000	-39.285

Traceless
	x	y	z
x	7.057	-4.356	0.000
y	-4.356	-5.937	0.000
z	0.000	0.000	-1.120

Polar
3z²-r²	-2.241
x²-y²	8.663
xy	-4.356
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	301.362
(<r²>)^1/2	17.360

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

using model chemistry: mPW1PW91/3-21G

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: mPW1PW91/3-21G

States and conformations

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