CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-50.581854
Energy at 298.15K	-50.594972
HF Energy	-50.007806
Nuclear repulsion energy	138.699655

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3628	3541	6.57
2	A'	3064	2991	57.33
3	A'	2988	2916	45.42
4	A'	2964	2893	26.33
5	A'	2957	2886	125.63
6	A'	2955	2884	20.63
7	A'	2945	2875	6.51
8	A'	1550	1513	3.27
9	A'	1538	1501	5.92
10	A'	1526	1489	1.45
11	A'	1517	1480	0.74
12	A'	1513	1476	0.22
13	A'	1453	1418	13.34
14	A'	1446	1411	1.60
15	A'	1412	1378	1.22
16	A'	1379	1346	1.44
17	A'	1299	1268	6.31
18	A'	1222	1193	34.11
19	A'	1119	1092	5.85
20	A'	1082	1056	0.54
21	A'	1050	1025	23.74
22	A'	991	967	29.59
23	A'	973	950	44.50
24	A'	888	867	8.16
25	A'	475	464	15.31
26	A'	357	349	0.13
27	A'	301	294	7.39
28	A'	129	126	2.55
29	A"	3066	2992	178.12
30	A"	3060	2986	2.67
31	A"	3024	2952	10.62
32	A"	3018	2945	39.97
33	A"	2997	2925	4.38
34	A"	1526	1490	7.17
35	A"	1326	1294	1.41
36	A"	1315	1283	0.61
37	A"	1297	1266	0.35
38	A"	1254	1224	0.04
39	A"	1174	1146	1.25
40	A"	983	960	0.74
41	A"	868	847	0.07
42	A"	777	759	0.54
43	A"	714	697	1.70
44	A"	234	228	147.05
45	A"	225	220	13.29
46	A"	131	127	5.71
47	A"	90	88	4.67
48	A"	64	62	8.13

Unscaled Zero Point Vibrational Energy (zpe) 35931.5 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 35069.1 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/CEP-121G

A	B	C
0.50635	0.03639	0.03509

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.307	-2.888	0.000
H2	2.193	-3.316	0.000
C3	1.445	-1.399	0.000
H4	1.996	-1.073	0.903
H5	1.996	-1.073	-0.903
C6	0.011	-0.818	0.000
H7	-0.518	-1.196	-0.893
H8	-0.518	-1.196	0.893
C9	0.000	0.745	0.000
H10	0.543	1.116	0.893
H11	0.543	1.116	-0.893
C12	-1.444	1.344	0.000
H13	-1.984	0.970	0.891
H14	-1.984	0.970	-0.891
C15	-1.452	2.907	0.000
H16	-0.934	3.297	0.895
H17	-0.934	3.297	-0.895
H18	-2.482	3.303	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		0.9839	1.4956	2.1411	2.1411	2.4424	2.6444	2.6444	3.8617	4.1731	4.1731	5.0485	5.1487	5.1487	6.4187	6.6394	6.6394	7.2586
H2	0.9839		2.0576	2.4255	2.4255	3.3166	3.5556	3.5556	4.6155	4.8123	4.8123	5.9117	6.0504	6.0504	7.2118	7.3694	7.3694	8.1032
C3	1.4956	2.0576		1.1069	1.1069	1.5468	2.1658	2.1658	2.5857	2.8168	2.8168	3.9841	4.2614	4.2614	5.1898	5.3397	5.3397	6.1259
H4	2.1411	2.4255	1.1069		1.8058	2.1953	3.0919	2.5167	2.8470	2.6271	3.1821	4.3005	4.4732	4.8196	5.3427	5.2615	5.5600	6.3257
H5	2.1411	2.4255	1.1069	1.8058		2.1953	2.5167	3.0919	2.8470	3.1821	2.6271	4.3005	4.8196	4.4732	5.3427	5.5600	5.2615	6.3257
C6	2.4424	3.3166	1.5468	2.1953	2.1953		1.1047	1.1047	1.5635	2.1956	2.1956	2.6067	2.8232	2.8232	4.0022	4.3160	4.3160	4.8164
H7	2.6444	3.5556	2.1658	3.0919	2.5167	1.1047		1.7865	2.1987	3.1080	2.5438	2.8477	3.1659	2.6151	4.3017	4.8534	4.5121	4.9893
H8	2.6444	3.5556	2.1658	2.5167	3.0919	1.1047	1.7865		2.1987	2.5438	3.1080	2.8477	2.6151	3.1659	4.3017	4.5121	4.8534	4.9893
C9	3.8617	4.6155	2.5857	2.8470	2.8470	1.5635	2.1987	2.1987		1.1088	1.1088	1.5636	2.1861	2.1861	2.6041	2.8607	2.8607	3.5638
H10	4.1731	4.8123	2.8168	2.6271	3.1821	2.1956	3.1080	2.5438	1.1088		1.7852	2.1908	2.5312	3.0966	2.8260	2.6344	3.1835	3.8383
H11	4.1731	4.8123	2.8168	3.1821	2.6271	2.1956	2.5438	3.1080	1.1088	1.7852		2.1908	3.0966	2.5312	2.8260	3.1835	2.6344	3.8383
C12	5.0485	5.9117	3.9841	4.3005	4.3005	2.6067	2.8477	2.8477	1.5636	2.1908	2.1908		1.1070	1.1070	1.5627	2.2074	2.2074	2.2162
H13	5.1487	6.0504	4.2614	4.4732	4.8196	2.8232	3.1659	2.6151	2.1861	2.5312	3.0966	1.1070		1.7825	2.1977	2.5527	3.1154	2.5465
H14	5.1487	6.0504	4.2614	4.8196	4.4732	2.8232	2.6151	3.1659	2.1861	3.0966	2.5312	1.1070	1.7825		2.1977	3.1154	2.5527	2.5465
C15	6.4187	7.2118	5.1898	5.3427	5.3427	4.0022	4.3017	4.3017	2.6041	2.8260	2.8260	1.5627	2.1977	2.1977		1.1047	1.1047	1.1035
H16	6.6394	7.3694	5.3397	5.2615	5.5600	4.3160	4.8534	4.5121	2.8607	2.6344	3.1835	2.2074	2.5527	3.1154	1.1047		1.7893	1.7878
H17	6.6394	7.3694	5.3397	5.5600	5.2615	4.3160	4.5121	4.8534	2.8607	3.1835	2.6344	2.2074	3.1154	2.5527	1.1047	1.7893		1.7878
H18	7.2586	8.1032	6.1259	6.3257	6.3257	4.8164	4.9893	4.9893	3.5638	3.8383	3.8383	2.2162	2.5465	2.5465	1.1035	1.7878	1.7878

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	109.818	O1	C3	H5	109.818
O1	C3	C6	106.783	H2	O1	C3	110.462
C3	C6	H7	108.383	C3	C6	H8	108.383
C3	C6	C9	112.470	H4	C3	H5	109.313
H4	C3	C6	110.539	H5	C3	C6	110.539
C6	C9	H10	109.313	C6	C9	H11	109.313
C6	C9	C12	112.939	H7	C6	H8	107.916
H7	C6	C9	109.784	H8	C6	C9	109.784
C9	C12	H13	108.684	C9	C12	H14	108.684
C9	C12	C15	112.809	H10	C9	H11	107.226
H10	C9	C12	108.944	H11	C9	C12	108.944
C12	C15	H16	110.524	C12	C15	H17	110.524
C12	C15	H18	111.284	H13	C12	H14	107.238
H13	C12	C15	109.632	H14	C12	C15	109.632
H16	C15	H17	108.166	H16	C15	H18	108.118
H17	C15	H18	108.118

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/CEP-121G

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/CEP-121G

States and conformations

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