CCCBDB calculation results Page

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

Energy calculated at CID/6-311G**

	hartrees
Energy at 0K	-272.087814
Energy at 298.15K	-272.101431
Nuclear repulsion energy	260.002261

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 CID/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4104	4104	37.23
2	A	3249	3249	29.92
3	A	3227	3227	38.99
4	A	3220	3220	99.26
5	A	3218	3218	21.07
6	A	3198	3198	15.06
7	A	3189	3189	1.72
8	A	3156	3156	40.06
9	A	3150	3150	22.76
10	A	3147	3147	16.43
11	A	3143	3143	33.22
12	A	3093	3093	43.20
13	A	1588	1588	6.20
14	A	1585	1585	6.17
15	A	1575	1575	6.24
16	A	1572	1572	6.36
17	A	1560	1560	2.00
18	A	1550	1550	0.71
19	A	1529	1529	4.74
20	A	1499	1499	2.40
21	A	1490	1490	11.16
22	A	1484	1484	7.42
23	A	1445	1445	0.05
24	A	1403	1403	21.39
25	A	1377	1377	2.34
26	A	1350	1350	8.88
27	A	1327	1327	34.45
28	A	1252	1252	29.08
29	A	1223	1223	4.23
30	A	1158	1158	11.42
31	A	1131	1131	28.31
32	A	1099	1099	1.94
33	A	1077	1077	0.62
34	A	1042	1042	35.41
35	A	982	982	6.94
36	A	906	906	3.20
37	A	824	824	1.48
38	A	810	810	0.12
39	A	522	522	4.45
40	A	499	499	8.54
41	A	414	414	2.50
42	A	323	323	2.81
43	A	286	286	54.55
44	A	242	242	64.20
45	A	230	230	6.71
46	A	196	196	1.69
47	A	103	103	4.08
48	A	98	98	0.16

Unscaled Zero Point Vibrational Energy (zpe) 37920.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 37920.0 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 CID/6-311G**

A	B	C
0.25144	0.06372	0.05545

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

Geometric Data calculated at CID/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	0.026	0.213
C2	-1.273	-0.677	-0.252
C3	1.251	-0.722	-0.206
C4	-2.547	-0.014	0.255
C5	2.539	-0.031	0.228
O6	-0.040	1.329	-0.334
H7	-0.030	0.089	1.306
H8	-1.233	-1.713	0.080
H9	-1.268	-0.688	-1.342
H10	1.240	-0.833	-1.289
H11	1.215	-1.723	0.223
H12	-3.429	-0.535	-0.110
H13	-2.581	-0.022	1.343
H14	-2.596	1.018	-0.076
H15	3.409	-0.625	-0.036
H16	2.650	0.936	-0.257
H17	2.557	0.123	1.306
H18	0.623	1.851	0.094

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5187	1.5241	2.5382	2.5490	1.4131	1.0952	2.1308	2.1237	2.1339	2.1343	3.4799	2.8093	2.7853	3.4891	2.8502	2.7913	1.9356
C2	1.5187		2.5248	1.5231	3.8959	2.3557	2.1352	1.0891	1.0893	2.7230	2.7399	2.1652	2.1644	2.1573	4.6876	4.2419	4.2114	3.1790
C3	1.5241	2.5248		3.8908	1.5244	2.4265	2.1410	2.6903	2.7639	1.0890	1.0894	4.6845	4.1919	4.2241	2.1672	2.1701	2.1690	2.6658
C4	2.5382	1.5231	3.8908		5.0859	2.9041	2.7293	2.1549	2.1535	4.1709	4.1315	1.0872	1.0887	1.0849	5.9947	5.3081	5.2127	3.6813
C5	2.5490	3.8959	1.5244	5.0859		2.9689	2.7886	4.1332	4.1703	2.1520	2.1485	5.9984	5.2397	5.2497	1.0865	1.0875	1.0892	2.6893
O6	1.4131	2.3557	2.4265	2.9041	2.9689		2.0553	3.2939	2.5675	2.6876	3.3457	3.8739	3.3303	2.5876	3.9755	2.7198	3.2994	0.9463
H7	1.0952	2.1352	2.1410	2.7293	2.7886	2.0553		2.4898	3.0242	3.0326	2.4503	3.7340	2.5533	3.0588	3.7604	3.2164	2.5873	2.2360
H8	2.1308	1.0891	2.6903	2.1549	4.1332	3.2939	2.4898		1.7532	2.9613	2.4522	2.4987	2.5042	3.0562	4.7702	4.7135	4.3866	4.0191
H9	2.1237	1.0893	2.7639	2.1535	4.1703	2.5675	3.0242	1.7532		2.5133	3.1118	2.4916	3.0616	2.5046	4.8571	4.3785	4.7224	3.4766
H10	2.1339	2.7230	1.0890	4.1709	2.1520	2.6876	3.0326	2.9613	2.5133		1.7547	4.8247	4.7101	4.4284	2.5139	2.4865	3.0630	3.0821
H11	2.1343	2.7399	1.0894	4.1315	2.1485	3.3457	2.4503	2.4522	3.1118	1.7547		4.8043	4.3071	4.7032	2.4676	3.0595	2.5261	3.6249
H12	3.4799	2.1652	4.6845	1.0872	5.9984	3.8739	3.7340	2.4987	2.4916	4.8247	4.8043		1.7585	1.7625	6.8391	6.2563	6.1858	4.7065
H13	2.8093	2.1644	4.1919	1.0887	5.2397	3.3303	2.5533	2.5042	3.0616	4.7101	4.3071	1.7585		1.7597	6.1763	5.5536	5.1398	3.9155
H14	2.7853	2.1573	4.2241	1.0849	5.2497	2.5876	3.0588	3.0562	2.5046	4.4284	4.7032	1.7625	1.7597		6.2262	5.2500	5.4096	3.3292
H15	3.4891	4.6876	2.1672	5.9947	1.0865	3.9755	3.7604	4.7702	4.8571	2.5139	2.4676	6.8391	6.1763	6.2262		1.7501	1.7570	3.7304
H16	2.8502	4.2419	2.1701	5.3081	1.0875	2.7198	3.2164	4.7135	4.3785	2.4865	3.0595	6.2563	5.5536	5.2500	1.7501		1.7644	2.2521
H17	2.7913	4.2114	2.1690	5.2127	1.0892	3.2994	2.5873	4.3866	4.7224	3.0630	2.5261	6.1858	5.1398	5.4096	1.7570	1.7644		2.8629
H18	1.9356	3.1790	2.6658	3.6813	2.6893	0.9463	2.2360	4.0191	3.4766	3.0821	3.6249	4.7065	3.9155	3.3292	3.7304	2.2521	2.8629

picture of 3-Pentanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.113	C1	C2	H8	108.468
C1	C2	H9	107.904	C1	C3	C5	113.468
C1	C3	H10	108.340	C1	C3	H11	108.354
C1	O6	H18	108.622	C2	C1	C3	112.154
C2	C1	O6	106.877	C2	C1	H7	108.454
C2	C4	H12	110.986	C2	C4	H13	110.834
C2	C4	H14	110.493	C3	C1	O6	111.349
C3	C1	H7	108.542	C3	C5	H15	111.093
C3	C5	H16	111.269	C3	C5	H17	111.076
C4	C2	H8	110.049	C4	C2	H9	109.930
C5	C3	H10	109.732	C5	C3	H11	109.438
O6	C1	H7	109.399	H8	C2	H9	107.178
H10	C3	H11	107.316	H12	C4	H13	107.840
H12	C4	H14	108.473	H13	C4	H14	108.109
H15	C5	H16	107.220	H15	C5	H17	107.711
H16	C5	H17	108.303

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂O (3-Pentanol)

using model chemistry: CID/6-311G**

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 (3-Pentanol)

using model chemistry: CID/6-311G**

States and conformations

All results from a given calculation for C₅H₁₂O (3-Pentanol)