CCCBDB calculation results Page

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

Energy calculated at MP3/6-31+G**

	hartrees
Energy at 0K	-272.174435
Energy at 298.15K	-272.187910
HF Energy	-271.202530
Nuclear repulsion energy	244.789971

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 MP3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3955	3680	18.64
2	A'	3217	2994	36.74
3	A'	3138	2920	41.28
4	A'	3130	2913	28.41
5	A'	3125	2907	24.86
6	A'	3107	2891	19.93
7	A'	3077	2863	46.23
8	A'	1599	1488	3.46
9	A'	1577	1467	3.62
10	A'	1567	1458	0.23
11	A'	1557	1449	0.97
12	A'	1553	1445	0.10
13	A'	1523	1417	9.71
14	A'	1479	1376	1.47
15	A'	1469	1367	0.98
16	A'	1408	1310	9.72
17	A'	1336	1243	28.75
18	A'	1273	1184	37.63
19	A'	1166	1085	2.15
20	A'	1127	1049	78.56
21	A'	1116	1039	0.14
22	A'	1081	1006	1.71
23	A'	1044	971	11.88
24	A'	933	869	2.60
25	A'	507	472	11.65
26	A'	374	348	0.09
27	A'	322	300	4.77
28	A'	138	128	1.62
29	A"	3212	2989	58.89
30	A"	3192	2970	57.96
31	A"	3169	2949	13.16
32	A"	3144	2925	4.91
33	A"	3114	2898	51.53
34	A"	1565	1456	5.14
35	A"	1379	1283	0.75
36	A"	1364	1269	0.92
37	A"	1345	1252	0.00
38	A"	1284	1195	0.36
39	A"	1236	1151	2.13
40	A"	1019	948	1.11
41	A"	890	828	0.18
42	A"	795	740	0.60
43	A"	751	699	1.59
44	A"	290	269	125.99
45	A"	256	238	0.94
46	A"	156	145	1.71
47	A"	99	93	3.84
48	A"	78	72	2.11

Unscaled Zero Point Vibrational Energy (zpe) 37617.4 cm^-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 35003.0 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 MP3/6-31+G**

A	B	C
0.52925	0.03817	0.03681

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

Geometric Data calculated at MP3/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.306	-2.792	0.000
H2	2.189	-3.165	0.000
C3	1.417	-1.377	0.000
H4	1.958	-1.016	0.883
H5	1.958	-1.016	-0.883
C6	0.012	-0.802	0.000
H7	-0.515	-1.182	-0.877
H8	-0.515	-1.182	0.877
C9	0.000	0.726	0.000
H10	0.541	1.096	0.876
H11	0.541	1.096	-0.876
C12	-1.412	1.309	0.000
H13	-1.952	0.939	0.875
H14	-1.952	0.939	-0.875
C15	-1.422	2.836	0.000
H16	-0.913	3.228	0.881
H17	-0.913	3.228	-0.881
H18	-2.440	3.224	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		0.9589	1.4194	2.0882	2.0882	2.3735	2.5838	2.5838	3.7522	4.0584	4.0584	4.9200	5.0299	5.0299	6.2542	6.4759	6.4759	7.0869
H2	0.9589		1.9474	2.3349	2.3349	3.2128	3.4659	3.4659	4.4641	4.6520	4.6520	5.7433	5.8955	5.8955	7.0037	7.1601	7.1601	7.8897
C3	1.4194	1.9474		1.0967	1.0967	1.5178	2.1306	2.1306	2.5356	2.7662	2.7662	3.9013	4.1809	4.1809	5.0804	5.2355	5.2355	6.0039
H4	2.0882	2.3349	1.0967		1.7653	2.1474	3.0399	2.4789	2.7652	2.5436	3.0922	4.1886	4.3717	4.7117	5.2002	5.1238	5.4187	6.1725
H5	2.0882	2.3349	1.0967	1.7653		2.1474	2.4789	3.0399	2.7652	3.0922	2.5436	4.1886	4.7117	4.3717	5.2002	5.4187	5.1238	6.1725
C6	2.3735	3.2128	1.5178	2.1474	2.1474		1.0916	1.0916	1.5276	2.1561	2.1561	2.5467	2.7668	2.7668	3.9105	4.2273	4.2273	4.7141
H7	2.5838	3.4659	2.1306	3.0399	2.4789	1.0916		1.7538	2.1618	3.0621	2.5108	2.7892	3.1037	2.5622	4.2114	4.7638	4.4277	4.8877
H8	2.5838	3.4659	2.1306	2.4789	3.0399	1.0916	1.7538		2.1618	2.5108	3.0621	2.7892	2.5622	3.1037	4.2114	4.4277	4.7638	4.8877
C9	3.7522	4.4641	2.5356	2.7652	2.7652	1.5276	2.1618	2.1618		1.0939	1.0939	1.5280	2.1496	2.1496	2.5448	2.8054	2.8054	3.4923
H10	4.0584	4.6520	2.7662	2.5436	3.0922	2.1561	3.0621	2.5108	1.0939		1.7517	2.1508	2.4974	3.0499	2.7653	2.5802	3.1214	3.7655
H11	4.0584	4.6520	2.7662	3.0922	2.5436	2.1561	2.5108	3.0621	1.0939	1.7517		2.1508	3.0499	2.4974	2.7653	3.1214	2.5802	3.7655
C12	4.9200	5.7433	3.9013	4.1886	4.1886	2.5467	2.7892	2.7892	1.5280	2.1508	2.1508		1.0924	1.0924	1.5268	2.1693	2.1693	2.1734
H13	5.0299	5.8955	4.1809	4.3717	4.7117	2.7668	3.1037	2.5622	2.1496	2.4974	3.0499	1.0924		1.7496	2.1547	2.5131	3.0655	2.4949
H14	5.0299	5.8955	4.1809	4.7117	4.3717	2.7668	2.5622	3.1037	2.1496	3.0499	2.4974	1.0924	1.7496		2.1547	3.0655	2.5131	2.4949
C15	6.2542	7.0037	5.0804	5.2002	5.2002	3.9105	4.2114	4.2114	2.5448	2.7653	2.7653	1.5268	2.1547	2.1547		1.0900	1.0900	1.0891
H16	6.4759	7.1601	5.2355	5.1238	5.4187	4.2273	4.7638	4.4277	2.8054	2.5802	3.1214	2.1693	2.5131	3.0655	1.0900		1.7613	1.7623
H17	6.4759	7.1601	5.2355	5.4187	5.1238	4.2273	4.4277	4.7638	2.8054	3.1214	2.5802	2.1693	3.0655	2.5131	1.0900	1.7613		1.7623
H18	7.0869	7.8897	6.0039	6.1725	6.1725	4.7141	4.8877	4.8877	3.4923	3.7655	3.7655	2.1734	2.4949	2.4949	1.0891	1.7623	1.7623

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	111.546	O1	C3	H5	111.546
O1	C3	C6	107.770	H2	O1	C3	108.385
C3	C6	H7	108.368	C3	C6	H8	108.368
C3	C6	C9	112.733	H4	C3	H5	107.186
H4	C3	C6	109.385	H5	C3	C6	109.385
C6	C9	H10	109.555	C6	C9	H11	109.555
C6	C9	C12	112.911	H7	C6	H8	106.900
H7	C6	C9	110.139	H8	C6	C9	110.139
C9	C12	H13	109.107	C9	C12	H14	109.107
C9	C12	C15	112.825	H10	C9	H11	106.387
H10	C9	C12	109.110	H11	C9	C12	109.110
C12	C15	H16	110.880	C12	C15	H17	110.880
C12	C15	H18	111.268	H13	C12	H14	106.421
H13	C12	C15	109.588	H14	C12	C15	109.588
H16	C15	H17	107.787	H16	C15	H18	107.941
H17	C15	H18	107.941

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3/6-31+G**

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: MP3/6-31+G**

States and conformations

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