CCCBDB calculation results Page

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

Energy calculated at G4

	hartrees
Energy at 0K	-272.768121
Energy at 298.15K	-272.758864
HF Energy	-273.003026
Nuclear repulsion energy	243.946248

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3829	3695	17.25
2	A'	3100	2992	38.20
3	A'	3029	2923	74.02
4	A'	3028	2922	16.50
5	A'	3016	2910	19.05
6	A'	3001	2896	14.34
7	A'	2954	2850	52.55
8	A'	1530	1476	2.80
9	A'	1513	1460	2.83
10	A'	1501	1449	0.34
11	A'	1490	1438	0.63
12	A'	1485	1433	0.09
13	A'	1462	1411	8.86
14	A'	1412	1363	1.11
15	A'	1401	1352	0.19
16	A'	1360	1312	11.00
17	A'	1298	1252	19.75
18	A'	1237	1194	31.77
19	A'	1126	1087	2.73
20	A'	1073	1036	87.64
21	A'	1072	1035	0.54
22	A'	1037	1001	0.95
23	A'	1000	965	13.98
24	A'	899	867	2.84
25	A'	493	476	10.96
26	A'	361	349	0.04
27	A'	311	300	3.77
28	A'	133	128	1.25
29	A"	3094	2986	66.28
30	A"	3074	2966	58.79
31	A"	3050	2943	8.49
32	A"	3025	2919	2.66
33	A"	2978	2874	53.12
34	A"	1500	1447	5.01
35	A"	1334	1287	0.43
36	A"	1319	1273	0.70
37	A"	1298	1253	0.01
38	A"	1238	1195	0.43
39	A"	1193	1151	1.30
40	A"	988	953	1.04
41	A"	861	831	0.01
42	A"	773	746	0.29
43	A"	737	711	2.91
44	A"	268	259	103.48
45	A"	247	239	1.45
46	A"	150	145	1.42
47	A"	100	97	3.48
48	A"	75	73	1.16

Unscaled Zero Point Vibrational Energy (zpe) 36226.9 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 34959.0 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 B3LYP/6-31G(2df,p)

A	B	C
0.52705	0.03787	0.03653

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.305	-2.806	0.000
H2	2.192	-3.178	0.000
C3	1.417	-1.391	0.000
H4	1.968	-1.035	0.887
H5	1.968	-1.035	-0.887
C6	0.011	-0.805	0.000
H7	-0.523	-1.186	-0.879
H8	-0.523	-1.186	0.879
C9	0.000	0.727	0.000
H10	0.548	1.099	0.877
H11	0.548	1.099	-0.877
C12	-1.413	1.321	0.000
H13	-1.960	0.950	0.877
H14	-1.960	0.950	-0.877
C15	-1.421	2.852	0.000
H16	-0.910	3.250	0.884
H17	-0.910	3.250	-0.884
H18	-2.442	3.247	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	1.4199	2.0889	2.0889	2.3835	2.5962	2.5962	3.7662	4.0733	4.0733	4.9419	5.0539	5.0539	6.2809	6.5094	6.5094	7.1193
H2	0.9616		1.9479	2.3300	2.3300	3.2230	3.4803	3.4803	4.4776	4.6649	4.6649	5.7649	5.9203	5.9203	7.0295	7.1921	7.1921	7.9217
C3	1.4199	1.9479		1.1029	1.1029	1.5228	2.1397	2.1397	2.5476	2.7789	2.7789	3.9192	4.2014	4.2014	5.1045	5.2665	5.2665	6.0333
H4	2.0889	2.3300	1.1029		1.7733	2.1603	3.0570	2.4958	2.7858	2.5628	3.1112	4.2148	4.4010	4.7410	5.2325	5.1619	5.4570	6.2102
H5	2.0889	2.3300	1.1029	1.7733		2.1603	2.4958	3.0570	2.7858	3.1112	2.5628	4.2148	4.7410	4.4010	5.2325	5.4570	5.1619	6.2102
C6	2.3835	3.2230	1.5228	2.1603	2.1603		1.0972	1.0972	1.5311	2.1632	2.1632	2.5585	2.7810	2.7810	3.9271	4.2512	4.2512	4.7365
H7	2.5962	3.4803	2.1397	3.0570	2.4958	1.0972		1.7574	2.1691	3.0744	2.5235	2.8017	3.1161	2.5746	4.2291	4.7895	4.4535	4.9099
H8	2.5962	3.4803	2.1397	2.4958	3.0570	1.0972	1.7574		2.1691	2.5235	3.0744	2.8017	2.5746	3.1161	4.2291	4.4535	4.7895	4.9099
C9	3.7662	4.4776	2.5476	2.7858	2.7858	1.5311	2.1691	2.1691		1.0993	1.0993	1.5327	2.1588	2.1588	2.5568	2.8247	2.8247	3.5095
H10	4.0733	4.6649	2.7789	2.5628	3.1112	2.1632	3.0744	2.5235	1.0993		1.7548	2.1594	2.5122	3.0640	2.7788	2.5992	3.1395	3.7849
H11	4.0733	4.6649	2.7789	3.1112	2.5628	2.1632	2.5235	3.0744	1.0993	1.7548		2.1594	3.0640	2.5122	2.7788	3.1395	2.5992	3.7849
C12	4.9419	5.7649	3.9192	4.2148	4.2148	2.5585	2.8017	2.8017	1.5327	2.1594	2.1594		1.0979	1.0979	1.5309	2.1808	2.1808	2.1838
H13	5.0539	5.9203	4.2014	4.4010	4.7410	2.7810	3.1161	2.5746	2.1588	2.5122	3.0640	1.0979		1.7533	2.1621	2.5285	3.0808	2.5052
H14	5.0539	5.9203	4.2014	4.7410	4.4010	2.7810	2.5746	3.1161	2.1588	3.0640	2.5122	1.0979	1.7533		2.1621	3.0808	2.5285	2.5052
C15	6.2809	7.0295	5.1045	5.2325	5.2325	3.9271	4.2291	4.2291	2.5568	2.7788	2.7788	1.5309	2.1621	2.1621		1.0959	1.0959	1.0945
H16	6.5094	7.1921	5.2665	5.1619	5.4570	4.2512	4.7895	4.4535	2.8247	2.5992	3.1395	2.1808	2.5285	3.0808	1.0959		1.7671	1.7686
H17	6.5094	7.1921	5.2665	5.4570	5.1619	4.2512	4.4535	4.7895	2.8247	3.1395	2.5992	2.1808	3.0808	2.5285	1.0959	1.7671		1.7686
H18	7.1193	7.9217	6.0333	6.2102	6.2102	4.7365	4.9099	4.9099	3.5095	3.7849	3.7849	2.1838	2.5052	2.5052	1.0945	1.7686	1.7686

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	111.436	O1	C3	H5	111.436
O1	C3	C6	108.151	H2	O1	C3	108.764
C3	C6	H7	108.377	C3	C6	H8	108.377
C3	C6	C9	113.066	H4	C3	H5	106.981
H4	C3	C6	109.406	H5	C3	C6	109.406
C6	C9	H10	109.527	C6	C9	H11	109.527
C6	C9	C12	113.205	H7	C6	H8	106.559
H7	C6	C9	110.115	H8	C6	C9	110.115
C9	C12	H13	109.175	C9	C12	H14	109.175
C9	C12	C15	113.123	H10	C9	H11	106.060
H10	C9	C12	109.136	H11	C9	C12	109.136
C12	C15	H16	111.146	C12	C15	H17	111.146
C12	C15	H18	111.432	H13	C12	H14	106.086
H13	C12	C15	109.520	H14	C12	C15	109.520
H16	C15	H17	107.527	H16	C15	H18	107.703
H17	C15	H18	107.703

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.422
2	H	0.284
3	C	-0.074
4	H	0.081
5	H	0.081
6	C	-0.163
7	H	0.103
8	H	0.103
9	C	-0.163
10	H	0.091
11	H	0.091
12	C	-0.161
13	H	0.095
14	H	0.095
15	C	-0.380
16	H	0.113
17	H	0.113
18	H	0.111

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

	x	y	z	Total
	1.149	0.645	0.000	1.318
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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>	302.659
(<r²>)^1/2	17.397

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

using model chemistry: G4

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: G4

States and conformations

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