CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-272.013489
Energy at 298.15K	-272.026938
HF Energy	-271.178013
Nuclear repulsion energy	244.554535

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 MP2/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3775	3560	22.47
2	A'	3192	3010	30.07
3	A'	3109	2932	35.72
4	A'	3102	2925	27.70
5	A'	3096	2919	20.31
6	A'	3078	2902	15.75
7	A'	3047	2873	45.35
8	A'	1594	1503	2.75
9	A'	1574	1485	6.08
10	A'	1564	1475	0.70
11	A'	1555	1466	1.00
12	A'	1552	1464	0.05
13	A'	1505	1419	9.69
14	A'	1471	1387	2.93
15	A'	1453	1370	0.52
16	A'	1395	1316	8.38
17	A'	1326	1250	31.21
18	A'	1267	1195	28.21
19	A'	1161	1095	2.82
20	A'	1117	1053	0.16
21	A'	1106	1043	70.31
22	A'	1079	1017	11.25
23	A'	1043	983	14.33
24	A'	933	880	3.89
25	A'	506	477	12.87
26	A'	373	352	0.10
27	A'	322	304	5.24
28	A'	138	130	1.77
29	A"	3190	3008	44.90
30	A"	3168	2988	48.32
31	A"	3146	2967	13.50
32	A"	3121	2943	4.49
33	A"	3090	2914	50.00
34	A"	1565	1476	7.00
35	A"	1374	1296	0.89
36	A"	1359	1282	0.97
37	A"	1339	1263	0.11
38	A"	1279	1206	0.18
39	A"	1229	1159	1.46
40	A"	1019	961	1.17
41	A"	892	841	0.03
42	A"	798	752	0.53
43	A"	754	711	3.06
44	A"	297	280	131.93
45	A"	258	244	0.78
46	A"	158	149	2.07
47	A"	100	94	3.91
48	A"	78	73	2.67

Unscaled Zero Point Vibrational Energy (zpe) 37322.3 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 35195.0 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 MP2/6-31G*

A	B	C
0.52592	0.03822	0.03685

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

Geometric Data calculated at MP2/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.303	-2.788	0.000
H2	2.201	-3.156	0.000
C3	1.419	-1.366	0.000
H4	1.965	-1.010	0.888
H5	1.965	-1.010	-0.888
C6	0.015	-0.799	0.000
H7	-0.513	-1.183	-0.881
H8	-0.513	-1.183	0.881
C9	0.000	0.726	0.000
H10	0.541	1.100	0.880
H11	0.541	1.100	-0.880
C12	-1.413	1.302	0.000
H13	-1.953	0.928	0.878
H14	-1.953	0.928	-0.878
C15	-1.426	2.826	0.000
H16	-0.915	3.221	0.884
H17	-0.915	3.221	-0.884
H18	-2.448	3.215	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		0.9712	1.4266	2.0942	2.0942	2.3693	2.5781	2.5781	3.7475	4.0585	4.0585	4.9087	5.0175	5.0175	6.2418	6.4659	6.4659	7.0780
H2	0.9712		1.9533	2.3341	2.3341	3.2149	3.4691	3.4691	4.4627	4.6526	4.6526	5.7385	5.8912	5.8912	6.9958	7.1528	7.1528	7.8868
C3	1.4266	1.9533		1.1009	1.1009	1.5147	2.1314	2.1314	2.5281	2.7620	2.7620	3.8906	4.1720	4.1720	5.0665	5.2225	5.2225	5.9950
H4	2.0942	2.3341	1.1009		1.7755	2.1529	3.0488	2.4836	2.7683	2.5460	3.0993	4.1881	4.3708	4.7142	5.1964	5.1186	5.4167	6.1735
H5	2.0942	2.3341	1.1009	1.7755		2.1529	2.4836	3.0488	2.7683	3.0993	2.5460	4.1881	4.7142	4.3708	5.1964	5.4167	5.1186	6.1735
C6	2.3693	3.2149	1.5147	2.1529	2.1529		1.0961	1.0961	1.5251	2.1583	2.1583	2.5397	2.7614	2.7614	3.9009	4.2199	4.2199	4.7091
H7	2.5781	3.4691	2.1314	3.0488	2.4836	1.0961		1.7612	2.1640	3.0697	2.5149	2.7854	3.1021	2.5552	4.2051	4.7615	4.4224	4.8847
H8	2.5781	3.4691	2.1314	2.4836	3.0488	1.0961	1.7612		2.1640	2.5149	3.0697	2.7854	2.5552	3.1021	4.2051	4.4224	4.7615	4.8847
C9	3.7475	4.4627	2.5281	2.7683	2.7683	1.5251	2.1640	2.1640		1.0985	1.0985	1.5254	2.1508	2.1508	2.5384	2.8009	2.8009	3.4909
H10	4.0585	4.6526	2.7620	2.5460	3.0993	2.1583	3.0697	2.5149	1.0985		1.7593	2.1520	2.4999	3.0562	2.7605	2.5727	3.1193	3.7655
H11	4.0585	4.6526	2.7620	3.0993	2.5460	2.1583	2.5149	3.0697	1.0985	1.7593		2.1520	3.0562	2.4999	2.7605	3.1193	2.5727	3.7655
C12	4.9087	5.7385	3.8906	4.1881	4.1881	2.5397	2.7854	2.7854	1.5254	2.1520	2.1520		1.0969	1.0969	1.5247	2.1709	2.1709	2.1753
H13	5.0175	5.8912	4.1720	4.3708	4.7142	2.7614	3.1021	2.5552	2.1508	2.4999	3.0562	1.0969		1.7568	2.1573	2.5169	3.0727	2.4993
H14	5.0175	5.8912	4.1720	4.7142	4.3708	2.7614	2.5552	3.1021	2.1508	3.0562	2.4999	1.0969	1.7568		2.1573	3.0727	2.5169	2.4993
C15	6.2418	6.9958	5.0665	5.1964	5.1964	3.9009	4.2051	4.2051	2.5384	2.7605	2.7605	1.5247	2.1573	2.1573		1.0944	1.0944	1.0938
H16	6.4659	7.1528	5.2225	5.1186	5.4167	4.2199	4.7615	4.4224	2.8009	2.5727	3.1193	2.1709	2.5169	3.0727	1.0944		1.7684	1.7694
H17	6.4659	7.1528	5.2225	5.4167	5.1186	4.2199	4.4224	4.7615	2.8009	3.1193	2.5727	2.1709	3.0727	2.5169	1.0944	1.7684		1.7694
H18	7.0780	7.8868	5.9950	6.1735	6.1735	4.7091	4.8847	4.8847	3.4909	3.7655	3.7655	2.1753	2.4993	2.4993	1.0938	1.7694	1.7694

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	111.256	O1	C3	H5	111.256
O1	C3	C6	107.287	H2	O1	C3	107.583
C3	C6	H7	108.378	C3	C6	H8	108.378
C3	C6	C9	112.545	H4	C3	H5	107.490
H4	C3	C6	109.778	H5	C3	C6	109.778
C6	C9	H10	109.631	C6	C9	H11	109.631
C6	C9	C12	112.730	H7	C6	H8	106.909
H7	C6	C9	110.222	H8	C6	C9	110.222
C9	C12	H13	109.118	C9	C12	H14	109.118
C9	C12	C15	112.659	H10	C9	H11	106.408
H10	C9	C12	109.120	H11	C9	C12	109.120
C12	C15	H16	110.897	C12	C15	H17	110.897
C12	C15	H18	111.287	H13	C12	H14	106.409
H13	C12	C15	109.670	H14	C12	C15	109.670
H16	C15	H17	107.785	H16	C15	H18	107.914
H17	C15	H18	107.914

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

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