CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-272.019952
Energy at 298.15K	-272.033528
HF Energy	-271.181339
Nuclear repulsion energy	254.839963

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	3757	3542	14.79
2	A	3206	3024	19.24
3	A	3193	3011	38.91
4	A	3192	3010	32.90
5	A	3183	3001	26.52
6	A	3159	2979	32.40
7	A	3138	2959	0.74
8	A	3103	2926	36.73
9	A	3099	2923	33.41
10	A	3098	2922	10.13
11	A	3091	2915	1.33
12	A	3037	2864	49.05
13	A	1574	1484	5.50
14	A	1565	1476	4.18
15	A	1563	1474	8.24
16	A	1561	1472	2.24
17	A	1559	1470	1.71
18	A	1546	1458	0.48
19	A	1479	1395	20.73
20	A	1471	1388	1.97
21	A	1466	1382	16.93
22	A	1439	1357	9.66
23	A	1420	1339	2.45
24	A	1367	1289	0.43
25	A	1345	1268	20.41
26	A	1325	1249	5.29
27	A	1286	1213	16.63
28	A	1228	1158	15.38
29	A	1182	1114	24.75
30	A	1138	1073	30.65
31	A	1129	1065	20.19
32	A	1085	1023	2.82
33	A	1039	980	4.64
34	A	998	941	10.24
35	A	945	891	22.25
36	A	905	854	0.63
37	A	867	817	0.19
38	A	768	724	2.84
39	A	503	474	10.00
40	A	461	435	0.91
41	A	422	398	9.60
42	A	331	312	1.39
43	A	323	305	127.93
44	A	277	261	0.81
45	A	256	242	0.46
46	A	190	179	1.89
47	A	114	108	0.02
48	A	78	74	0.61

Unscaled Zero Point Vibrational Energy (zpe) 37228.5 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 35106.5 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
0.23328	0.05801	0.04993

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

Geometric Data calculated at MP2/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.607	1.279	-0.208
H2	1.011	2.129	0.119
H3	2.633	1.451	0.135
H4	1.614	1.243	-1.301
O5	1.953	-1.121	-0.099
H6	2.846	-0.919	0.231
C7	1.087	-0.060	0.330
H8	1.074	-0.027	1.431
C9	-0.312	-0.471	-0.148
H10	-0.289	-0.536	-1.241
C11	-2.836	-0.150	-0.160
H12	-3.668	0.478	0.169
H13	-2.866	-0.212	-1.251
H14	-2.990	-1.155	0.242
C15	-1.485	0.416	0.305
H16	-1.485	0.485	1.399
H17	-1.383	1.426	-0.092
H18	-0.492	-1.481	0.236

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0890	1.0954	1.0931	2.4270	2.5614	1.5342	2.1627	2.5976	2.8210	4.6678	5.3494	4.8296	5.2216	3.2510	3.5737	2.9958	3.4961
H2	1.0890		1.7584	1.7790	3.3909	3.5602	2.2010	2.5251	2.9294	3.2630	4.4805	4.9624	4.7323	5.1782	3.0331	3.2508	2.5038	3.9125
H3	1.0954	1.7584		1.7729	2.6704	2.3818	2.1707	2.5087	3.5277	3.7924	5.7065	6.3763	5.9104	6.1988	4.2494	4.4141	4.0223	4.2865
H4	1.0931	1.7790	1.7729		2.6738	2.9227	2.1532	3.0607	2.8243	2.6064	4.8009	5.5363	4.7114	5.4160	3.5870	4.1789	3.2366	3.7710
O5	2.4270	3.3909	2.6704	2.6738		0.9731	1.4346	2.0752	2.3565	2.5830	4.8867	5.8504	5.0378	4.9549	3.7869	4.0789	4.1965	2.4940
H6	2.5614	3.5602	2.3818	2.9227	0.9731		1.9602	2.3181	3.2118	3.4845	5.7472	6.6630	5.9438	5.8409	4.5325	4.7000	4.8462	3.3851
C7	1.5342	2.2010	2.1707	2.1532	1.4346	1.9602		1.1016	1.5338	2.1419	3.9545	4.7885	4.2604	4.2226	2.6155	2.8377	2.9129	2.1263
H8	2.1627	2.5251	2.5087	3.0607	2.0752	2.3181	1.1016		2.1471	3.0426	4.2236	4.9339	4.7704	4.3827	2.8308	2.6101	3.2355	2.4485
C9	2.5976	2.9294	3.5277	2.8243	2.3565	3.2118	1.5338	2.1471		1.0956	2.5447	3.5027	2.7948	2.7919	1.5384	2.1635	2.1788	1.0956
H10	2.8210	3.2630	3.7924	2.6064	2.5830	3.4845	2.1419	3.0426	1.0956		2.7939	3.7999	2.5979	3.1430	2.1742	3.0727	2.5234	1.7649
C11	4.6678	4.4805	5.7065	4.8009	4.8867	5.7472	3.9545	4.2236	2.5447	2.7939		1.0937	1.0930	1.0932	1.5371	2.1587	2.1450	2.7242
H12	5.3494	4.9624	6.3763	5.5363	5.8504	6.6630	4.7885	4.9339	3.5027	3.7999	1.0937		1.7708	1.7703	2.1889	2.5063	2.4881	3.7325
H13	4.8296	4.7323	5.9104	4.7114	5.0378	5.9438	4.2604	4.7704	2.7948	2.5979	1.0930	1.7708		1.7698	2.1735	3.0685	2.4957	3.0753
H14	5.2216	5.1782	6.1988	5.4160	4.9549	5.8409	4.2226	4.3827	2.7919	3.1430	1.0932	1.7703	1.7698		2.1768	2.5094	3.0590	2.5191
C15	3.2510	3.0331	4.2494	3.5870	3.7869	4.5325	2.6155	2.8308	1.5384	2.1742	1.5371	2.1889	2.1735	2.1768		1.0959	1.0900	2.1418
H16	3.5737	3.2508	4.4141	4.1789	4.0789	4.7000	2.8377	2.6101	2.1635	3.0727	2.1587	2.5063	3.0685	2.5094	1.0959		1.7653	2.4905
H17	2.9958	2.5038	4.0223	3.2366	4.1965	4.8462	2.9129	3.2355	2.1788	2.5234	2.1450	2.4881	2.4957	3.0590	1.0900	1.7653		3.0577
H18	3.4961	3.9125	4.2865	3.7710	2.4940	3.3851	2.1263	2.4485	1.0956	1.7649	2.7242	3.7325	3.0753	2.5191	2.1418	2.4905	3.0577

picture of 2-Pentanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	O5	109.623	C1	C7	H8	109.171
C1	C7	C9	115.702	H2	C1	H3	107.218
H2	C1	H4	109.229	H2	C1	C7	112.984
H3	C1	H4	108.212	H3	C1	C7	110.160
H4	C1	C7	108.923	O5	C7	H8	109.110
O5	C7	C9	105.042	H6	O5	C7	107.445
C7	C9	H10	107.925	C7	C9	C15	116.710
C7	C9	H18	106.741	H8	C7	C9	107.987
C9	C15	C11	111.664	C9	C15	H16	109.277
C9	C15	H17	110.821	H10	C9	C15	110.124
H10	C9	H18	107.310	C11	C15	H16	108.989
C11	C15	H17	108.265	H12	C11	H13	108.158
H12	C11	H14	108.092	H12	C11	C15	111.496
H13	C11	H14	108.100	H13	C11	C15	110.319
H14	C11	C15	110.565	C15	C9	H18	107.617
H16	C15	H17	107.725

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂O (2-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 (2-Pentanol)

using model chemistry: MP2/6-31G*

States and conformations

All results from a given calculation for C₅H₁₂O (2-Pentanol)