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	-272.114691
Energy at 298.15K	-272.128145
HF Energy	-271.202112
Nuclear repulsion energy	244.942702

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'	3894	3647	20.39
2	A'	3220	3016	31.41
3	A'	3132	2933	38.10
4	A'	3124	2925	29.22
5	A'	3119	2921	20.98
6	A'	3100	2903	16.60
7	A'	3067	2872	47.75
8	A'	1589	1489	3.19
9	A'	1569	1469	3.79
10	A'	1558	1460	0.58
11	A'	1547	1449	0.79
12	A'	1544	1446	0.03
13	A'	1503	1407	11.62
14	A'	1465	1372	1.63
15	A'	1450	1358	0.65
16	A'	1393	1304	7.23
17	A'	1320	1236	23.91
18	A'	1262	1182	32.26
19	A'	1159	1086	1.95
20	A'	1116	1045	0.11
21	A'	1105	1035	76.54
22	A'	1078	1009	8.53
23	A'	1041	975	14.38
24	A'	932	872	3.37
25	A'	504	472	12.17
26	A'	372	349	0.09
27	A'	321	300	4.91
28	A'	137	128	1.62
29	A"	3218	3013	46.54
30	A"	3194	2991	50.99
31	A"	3173	2971	13.89
32	A"	3147	2947	4.73
33	A"	3113	2916	50.96
34	A"	1560	1461	5.54
35	A"	1373	1286	0.84
36	A"	1357	1271	0.95
37	A"	1338	1253	0.04
38	A"	1276	1195	0.21
39	A"	1227	1149	1.69
40	A"	1015	950	1.12
41	A"	887	831	0.10
42	A"	794	744	0.53
43	A"	752	704	2.12
44	A"	288	270	124.28
45	A"	260	243	1.32
46	A"	158	148	1.86
47	A"	100	94	3.98
48	A"	79	74	2.07

Unscaled Zero Point Vibrational Energy (zpe) 37464.2 cm^-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 35085.2 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
0.52871	0.03828	0.03691

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	1.296	-2.797	0.000
H2	2.188	-3.162	0.000
C3	1.413	-1.375	0.000
H4	1.959	-1.023	0.884
H5	1.959	-1.023	-0.884
C6	0.012	-0.800	0.000
H7	-0.516	-1.180	-0.877
H8	-0.516	-1.180	0.877
C9	0.000	0.725	0.000
H10	0.542	1.096	0.876
H11	0.542	1.096	-0.876
C12	-1.409	1.311	0.000
H13	-1.949	0.941	0.875
H14	-1.949	0.941	-0.875
C15	-1.415	2.836	0.000
H16	-0.904	3.225	0.881
H17	-0.904	3.225	-0.881
H18	-2.430	3.230	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		0.9640	1.4262	2.0898	2.0898	2.3741	2.5822	2.5822	3.7529	4.0605	4.0605	4.9184	5.0266	5.0266	6.2506	6.4712	6.4712	7.0858
H2	0.9640		1.9477	2.3263	2.3263	3.2119	3.4657	3.4657	4.4610	4.6485	4.6485	5.7400	5.8922	5.8922	6.9967	7.1507	7.1507	7.8862
C3	1.4262	1.9477		1.0969	1.0969	1.5148	2.1282	2.1282	2.5318	2.7628	2.7628	3.8962	4.1757	4.1757	5.0724	5.2257	5.2257	5.9986
H4	2.0898	2.3263	1.0969		1.7679	2.1495	3.0413	2.4793	2.7700	2.5486	3.0973	4.1913	4.3734	4.7138	5.2007	5.1222	5.4176	6.1750
H5	2.0898	2.3263	1.0969	1.7679		2.1495	2.4793	3.0413	2.7700	3.0973	2.5486	4.1913	4.7138	4.3734	5.2007	5.4176	5.1222	6.1750
C6	2.3741	3.2119	1.5148	2.1495	2.1495		1.0920	1.0920	1.5252	2.1544	2.1544	2.5446	2.7644	2.7644	3.9054	4.2207	4.2207	4.7123
H7	2.5822	3.4657	2.1282	3.0413	2.4793	1.0920		1.7548	2.1598	3.0611	2.5090	2.7877	3.1019	2.5596	4.2071	4.7585	4.4218	4.8869
H8	2.5822	3.4657	2.1282	2.4793	3.0413	1.0920	1.7548		2.1598	2.5090	3.0611	2.7877	2.5596	3.1019	4.2071	4.4218	4.7585	4.8869
C9	3.7529	4.4610	2.5318	2.7700	2.7700	1.5252	2.1598	2.1598		1.0946	1.0946	1.5257	2.1474	2.1474	2.5406	2.8002	2.8002	3.4901
H10	4.0605	4.6485	2.7628	2.5486	3.0973	2.1544	3.0611	2.5090	1.0946		1.7522	2.1489	2.4956	3.0486	2.7608	2.5736	3.1161	3.7624
H11	4.0605	4.6485	2.7628	3.0973	2.5486	2.1544	2.5090	3.0611	1.0946	1.7522		2.1489	3.0486	2.4956	2.7608	3.1161	2.5736	3.7624
C12	4.9184	5.7400	3.8962	4.1913	4.1913	2.5446	2.7877	2.7877	1.5257	2.1489	2.1489		1.0930	1.0930	1.5244	2.1665	2.1665	2.1740
H13	5.0266	5.8922	4.1757	4.3734	4.7138	2.7644	3.1019	2.5596	2.1474	2.4956	3.0486	1.0930		1.7497	2.1542	2.5120	3.0647	2.4976
H14	5.0266	5.8922	4.1757	4.7138	4.3734	2.7644	2.5596	3.1019	2.1474	3.0486	2.4956	1.0930	1.7497		2.1542	3.0647	2.5120	2.4976
C15	6.2506	6.9967	5.0724	5.2007	5.2007	3.9054	4.2071	4.2071	2.5406	2.7608	2.7608	1.5244	2.1542	2.1542		1.0902	1.0902	1.0894
H16	6.4712	7.1507	5.2257	5.1222	5.4176	4.2207	4.7585	4.4218	2.8002	2.5736	3.1161	2.1665	2.5120	3.0647	1.0902		1.7614	1.7623
H17	6.4712	7.1507	5.2257	5.4176	5.1222	4.2207	4.4218	4.7585	2.8002	3.1161	2.5736	2.1665	3.0647	2.5120	1.0902	1.7614		1.7623
H18	7.0858	7.8862	5.9986	6.1750	6.1750	4.7123	4.8869	4.8869	3.4901	3.7624	3.7624	2.1740	2.4976	2.4976	1.0894	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	111.174	O1	C3	H5	111.174
O1	C3	C6	107.612	H2	O1	C3	107.573
C3	C6	H7	108.357	C3	C6	H8	108.357
C3	C6	C9	112.774	H4	C3	H5	107.398
H4	C3	C6	109.743	H5	C3	C6	109.743
C6	C9	H10	109.542	C6	C9	H11	109.542
C6	C9	C12	113.032	H7	C6	H8	106.924
H7	C6	C9	110.117	H8	C6	C9	110.117
C9	C12	H13	109.057	C9	C12	H14	109.057
C9	C12	C15	112.809	H10	C9	H11	106.335
H10	C9	C12	109.084	H11	C9	C12	109.084
C12	C15	H16	110.822	C12	C15	H17	110.822
C12	C15	H18	111.469	H13	C12	H14	106.345
H13	C12	C15	109.681	H14	C12	C15	109.681
H16	C15	H17	107.772	H16	C15	H18	107.904
H17	C15	H18	107.904

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)