CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G*

	hartrees
Energy at 0K	-272.040072
Energy at 298.15K	-272.053546
HF Energy	-271.178054
Nuclear repulsion energy	244.751931

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 MP2=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3777	3558	22.48
2	A'	3192	3008	29.82
3	A'	3109	2930	35.64
4	A'	3102	2923	27.53
5	A'	3096	2917	20.19
6	A'	3078	2900	15.85
7	A'	3048	2872	44.94
8	A'	1594	1502	2.70
9	A'	1575	1484	6.25
10	A'	1565	1474	0.72
11	A'	1555	1465	1.02
12	A'	1553	1463	0.05
13	A'	1506	1419	9.56
14	A'	1473	1388	3.05
15	A'	1454	1370	0.51
16	A'	1397	1316	8.17
17	A'	1327	1251	30.95
18	A'	1269	1195	28.41
19	A'	1163	1095	2.87
20	A'	1118	1054	0.13
21	A'	1106	1042	69.02
22	A'	1080	1017	12.54
23	A'	1044	984	14.47
24	A'	935	881	3.94
25	A'	507	478	12.90
26	A'	374	353	0.11
27	A'	323	304	5.24
28	A'	139	131	1.77
29	A"	3190	3006	44.34
30	A"	3168	2985	48.09
31	A"	3146	2964	13.57
32	A"	3121	2940	4.52
33	A"	3091	2913	49.47
34	A"	1565	1475	7.10
35	A"	1376	1296	0.89
36	A"	1361	1282	0.98
37	A"	1341	1263	0.10
38	A"	1280	1206	0.19
39	A"	1230	1159	1.45
40	A"	1021	962	1.20
41	A"	893	842	0.03
42	A"	799	753	0.53
43	A"	756	712	3.13
44	A"	298	281	132.25
45	A"	260	245	0.83
46	A"	160	151	1.96
47	A"	102	97	4.30
48	A"	80	76	2.08

Unscaled Zero Point Vibrational Energy (zpe) 37347.6 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 35188.9 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 MP2=FULL/6-31G*

A	B	C
0.52632	0.03830	0.03693

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.298	-2.794	0.000
H2	2.195	-3.165	0.000
C3	1.416	-1.371	0.000
H4	1.964	-1.020	0.887
H5	1.964	-1.020	-0.887
C6	0.014	-0.799	0.000
H7	-0.515	-1.182	-0.880
H8	-0.515	-1.182	0.880
C9	0.000	0.726	0.000
H10	0.543	1.100	0.879
H11	0.543	1.100	-0.879
C12	-1.410	1.307	0.000
H13	-1.952	0.935	0.878
H14	-1.952	0.935	-0.878
C15	-1.420	2.832	0.000
H16	-0.908	3.225	0.884
H17	-0.908	3.225	-0.884
H18	-2.440	3.226	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		0.9714	1.4276	2.0921	2.0921	2.3723	2.5801	2.5801	3.7515	4.0620	4.0620	4.9146	5.0231	5.0231	6.2476	6.4708	6.4708	7.0856
H2	0.9714		1.9556	2.3324	2.3324	3.2181	3.4713	3.4713	4.4675	4.6570	4.6570	5.7447	5.8972	5.8972	7.0020	7.1582	7.1582	7.8947
C3	1.4276	1.9556		1.1003	1.1003	1.5142	2.1301	2.1301	2.5305	2.7639	2.7639	3.8939	4.1750	4.1750	5.0701	5.2255	5.2255	6.0000
H4	2.0921	2.3324	1.1003		1.7746	2.1535	3.0482	2.4836	2.7736	2.5519	3.1035	4.1939	4.3766	4.7191	5.2031	5.1252	5.4226	6.1812
H5	2.0921	2.3324	1.1003	1.7746		2.1535	2.4836	3.0482	2.7736	3.1035	2.5519	4.1939	4.7191	4.3766	5.2031	5.4226	5.1252	6.1812
C6	2.3723	3.2181	1.5142	2.1535	2.1535		1.0957	1.0957	1.5249	2.1575	2.1575	2.5426	2.7642	2.7642	3.9035	4.2215	4.2215	4.7138
H7	2.5801	3.4713	2.1301	3.0482	2.4836	1.0957		1.7598	2.1632	3.0684	2.5144	2.7880	3.1040	2.5585	4.2076	4.7628	4.4243	4.8898
H8	2.5801	3.4713	2.1301	2.4836	3.0482	1.0957	1.7598		2.1632	2.5144	3.0684	2.7880	2.5585	3.1040	4.2076	4.4243	4.7628	4.8898
C9	3.7515	4.4675	2.5305	2.7736	2.7736	1.5249	2.1632	2.1632		1.0982	1.0982	1.5254	2.1504	2.1504	2.5396	2.8017	2.8017	3.4931
H10	4.0620	4.6570	2.7639	2.5519	3.1035	2.1575	3.0684	2.5144	1.0982		1.7577	2.1516	2.5001	3.0554	2.7611	2.5733	3.1191	3.7668
H11	4.0620	4.6570	2.7639	3.1035	2.5519	2.1575	2.5144	3.0684	1.0982	1.7577		2.1516	3.0554	2.5001	2.7611	3.1191	2.5733	3.7668
C12	4.9146	5.7447	3.8939	4.1939	4.1939	2.5426	2.7880	2.7880	1.5254	2.1516	2.1516		1.0966	1.0966	1.5245	2.1702	2.1702	2.1774
H13	5.0231	5.8972	4.1750	4.3766	4.7191	2.7642	3.1040	2.5585	2.1504	2.5001	3.0554	1.0966		1.7551	2.1572	2.5170	3.0720	2.5017
H14	5.0231	5.8972	4.1750	4.7191	4.3766	2.7642	2.5585	3.1040	2.1504	3.0554	2.5001	1.0966	1.7551		2.1572	3.0720	2.5170	2.5017
C15	6.2476	7.0020	5.0701	5.2031	5.2031	3.9035	4.2076	4.2076	2.5396	2.7611	2.7611	1.5245	2.1572	2.1572		1.0941	1.0941	1.0936
H16	6.4708	7.1582	5.2255	5.1252	5.4226	4.2215	4.7628	4.4243	2.8017	2.5733	3.1191	2.1702	2.5170	3.0720	1.0941		1.7676	1.7683
H17	6.4708	7.1582	5.2255	5.4226	5.1252	4.2215	4.4243	4.7628	2.8017	3.1191	2.5733	2.1702	3.0720	2.5170	1.0941	1.7676		1.7683
H18	7.0856	7.8947	6.0000	6.1812	6.1812	4.7138	4.8898	4.8898	3.4931	3.7668	3.7668	2.1774	2.5017	2.5017	1.0936	1.7683	1.7683

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	111.052	O1	C3	H5	111.052
O1	C3	C6	107.455	H2	O1	C3	107.688
C3	C6	H7	108.332	C3	C6	H8	108.332
C3	C6	C9	112.740	H4	C3	H5	107.501
H4	C3	C6	109.895	H5	C3	C6	109.895
C6	C9	H10	109.595	C6	C9	H11	109.595
C6	C9	C12	112.929	H7	C6	H8	106.849
H7	C6	C9	110.193	H8	C6	C9	110.193
C9	C12	H13	109.100	C9	C12	H14	109.100
C9	C12	C15	112.749	H10	C9	H11	106.304
H10	C9	C12	109.100	H11	C9	C12	109.100
C12	C15	H16	110.873	C12	C15	H17	110.873
C12	C15	H18	111.477	H13	C12	H14	106.304
H13	C12	C15	109.689	H14	C12	C15	109.689
H16	C15	H17	107.753	H16	C15	H18	107.856
H17	C15	H18	107.856

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G*

States and conformations

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