CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G*

	hartrees
Energy at 0K	-50.904039
Energy at 298.15K	-50.917369
HF Energy	-50.111116
Nuclear repulsion energy	140.328074

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-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3797	3605	21.38
2	A'	3176	3016	43.82
3	A'	3101	2944	41.70
4	A'	3088	2932	32.43
5	A'	3079	2923	45.13
6	A'	3072	2917	29.47
7	A'	3051	2897	58.05
8	A'	1551	1473	3.24
9	A'	1535	1457	9.29
10	A'	1527	1450	0.00
11	A'	1519	1442	0.33
12	A'	1517	1440	0.71
13	A'	1485	1410	9.67
14	A'	1448	1374	3.22
15	A'	1437	1364	1.66
16	A'	1377	1308	6.55
17	A'	1306	1240	38.75
18	A'	1250	1187	20.01
19	A'	1142	1085	3.79
20	A'	1105	1049	0.18
21	A'	1091	1036	63.04
22	A'	1059	1005	36.01
23	A'	1029	977	2.16
24	A'	918	872	5.20
25	A'	492	467	13.56
26	A'	365	347	0.09
27	A'	312	297	5.81
28	A'	132	125	1.91
29	A"	3180	3019	125.48
30	A"	3174	3013	22.68
31	A"	3150	2991	15.44
32	A"	3125	2967	4.14
33	A"	3107	2950	50.76
34	A"	1529	1452	8.51
35	A"	1363	1294	0.86
36	A"	1351	1283	1.32
37	A"	1322	1255	0.11
38	A"	1252	1188	0.57
39	A"	1194	1133	1.10
40	A"	1010	959	1.33
41	A"	875	830	0.00
42	A"	783	744	0.22
43	A"	736	699	5.15
44	A"	302	286	139.18
45	A"	243	231	0.35
46	A"	152	145	2.25
47	A"	101	96	4.74
48	A"	77	73	3.48

Unscaled Zero Point Vibrational Energy (zpe) 36992.9 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 35121.0 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 MP2/CEP-31G*

A	B	C
0.51321	0.03754	0.03619

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

Geometric Data calculated at MP2/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.282	-2.843	0.000
H2	2.187	-3.212	0.000
C3	1.405	-1.402	0.000
H4	1.955	-1.056	0.900
H5	1.955	-1.056	-0.900
C6	-0.012	-0.818	0.000
H7	-0.547	-1.193	-0.892
H8	-0.547	-1.193	0.892
C9	0.000	0.725	0.000
H10	0.550	1.092	0.890
H11	0.550	1.092	-0.890
C12	-1.420	1.330	0.000
H13	-1.969	0.964	0.889
H14	-1.969	0.964	-0.889
C15	-1.398	2.876	0.000
H16	-0.871	3.258	0.894
H17	-0.871	3.258	-0.894
H18	-2.421	3.292	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		0.9768	1.4463	2.1102	2.1102	2.4025	2.6204	2.6204	3.7915	4.0999	4.0999	4.9717	5.0842	5.0842	6.3150	6.5310	6.5310	7.1661
H2	0.9768		1.9718	2.3471	2.3471	3.2499	3.5141	3.5141	4.5038	4.6897	4.6897	5.8002	5.9578	5.9578	7.0643	7.2117	7.2117	7.9710
C3	1.4463	1.9718		1.1095	1.1095	1.5324	2.1571	2.1571	2.5494	2.7823	2.7823	3.9304	4.2155	4.2155	5.1138	5.2624	5.2624	6.0560
H4	2.1102	2.3471	1.1095		1.7994	2.1761	3.0810	2.5065	2.7943	2.5672	3.1294	4.2310	4.4137	4.7623	5.2453	5.1579	5.4607	6.2350
H5	2.1102	2.3471	1.1095	1.7994		2.1761	2.5065	3.0810	2.7943	3.1294	2.5672	4.2310	4.7623	4.4137	5.2453	5.4607	5.1579	6.2350
C6	2.4025	3.2499	1.5324	2.1761	2.1761		1.1058	1.1058	1.5438	2.1811	2.1811	2.5692	2.7922	2.7922	3.9453	4.2607	4.2607	4.7648
H7	2.6204	3.5141	2.1571	3.0810	2.5065	1.1058		1.7839	2.1849	3.0983	2.5345	2.8146	3.1371	2.5827	4.2506	4.8063	4.4623	4.9417
H8	2.6204	3.5141	2.1571	2.5065	3.0810	1.1058	1.7839		2.1849	2.5345	3.0983	2.8146	2.5827	3.1371	4.2506	4.4623	4.8063	4.9417
C9	3.7915	4.5038	2.5494	2.7943	2.7943	1.5438	2.1849	2.1849		1.1087	1.1087	1.5438	2.1732	2.1732	2.5644	2.8233	2.8233	3.5285
H10	4.0999	4.6897	2.7823	2.5672	3.1294	2.1811	3.0983	2.5345	1.1087		1.7800	2.1754	2.5223	3.0865	2.7870	2.5907	3.1453	3.8029
H11	4.0999	4.6897	2.7823	3.1294	2.5672	2.1811	2.5345	3.0983	1.1087	1.7800		2.1754	3.0865	2.5223	2.7870	3.1453	2.5907	3.8029
C12	4.9717	5.8002	3.9304	4.2310	4.2310	2.5692	2.8146	2.8146	1.5438	2.1754	2.1754		1.1068	1.1068	1.5454	2.1946	2.1946	2.2025
H13	5.0842	5.9578	4.2155	4.4137	4.7623	2.7922	3.1371	2.5827	2.1732	2.5223	3.0865	1.1068		1.7777	2.1842	2.5433	3.1057	2.5331
H14	5.0842	5.9578	4.2155	4.7623	4.4137	2.7922	2.5827	3.1371	2.1732	3.0865	2.5223	1.1068	1.7777		2.1842	3.1057	2.5433	2.5331
C15	6.3150	7.0643	5.1138	5.2453	5.2453	3.9453	4.2506	4.2506	2.5644	2.7870	2.7870	1.5454	2.1842	2.1842		1.1054	1.1054	1.1050
H16	6.5310	7.2117	5.2624	5.1579	5.4607	4.2607	4.8063	4.4623	2.8233	2.5907	3.1453	2.1946	2.5433	3.1057	1.1054		1.7871	1.7894
H17	6.5310	7.2117	5.2624	5.4607	5.1579	4.2607	4.4623	4.8063	2.8233	3.1453	2.5907	2.1946	3.1057	2.5433	1.1054	1.7871		1.7894
H18	7.1661	7.9710	6.0560	6.2350	6.2350	4.7648	4.9417	4.9417	3.5285	3.8029	3.8029	2.2025	2.5331	2.5331	1.1050	1.7894	1.7894

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	110.616	O1	C3	H5	110.616
O1	C3	C6	107.486	H2	O1	C3	107.329
C3	C6	H7	108.620	C3	C6	H8	108.620
C3	C6	C9	111.941	H4	C3	H5	108.373
H4	C3	C6	109.875	H5	C3	C6	109.875
C6	C9	H10	109.531	C6	C9	H11	109.531
C6	C9	C12	112.637	H7	C6	H8	107.538
H7	C6	C9	110.002	H8	C6	C9	110.002
C9	C12	H13	109.036	C9	C12	H14	109.036
C9	C12	C15	112.226	H10	C9	H11	106.784
H10	C9	C12	109.092	H11	C9	C12	109.092
C12	C15	H16	110.668	C12	C15	H17	110.668
C12	C15	H18	111.322	H13	C12	H14	106.842
H13	C12	C15	109.775	H14	C12	C15	109.775
H16	C15	H17	107.862	H16	C15	H18	108.098
H17	C15	H18	108.098

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-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/CEP-31G*

States and conformations

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