CCCBDB calculation results Page

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

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-273.094042
Energy at 298.15K	-273.107309
HF Energy	-273.094042
Nuclear repulsion energy	244.244137

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 B3LYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3828	3704	29.43
2	A'	3084	2983	40.59
3	A'	3023	2924	72.20
4	A'	3020	2922	26.85
5	A'	3009	2911	20.00
6	A'	2994	2897	18.84
7	A'	2972	2875	44.54
8	A'	1525	1476	3.98
9	A'	1513	1463	5.68
10	A'	1501	1453	0.85
11	A'	1492	1443	0.64
12	A'	1488	1440	0.08
13	A'	1445	1398	6.87
14	A'	1413	1367	2.18
15	A'	1400	1354	0.36
16	A'	1361	1317	7.14
17	A'	1297	1255	14.43
18	A'	1233	1193	30.13
19	A'	1122	1086	2.49
20	A'	1066	1031	0.21
21	A'	1052	1017	91.25
22	A'	1025	992	15.49
23	A'	998	965	12.53
24	A'	896	867	3.61
25	A'	495	479	12.34
26	A'	362	350	0.06
27	A'	313	303	4.46
28	A'	135	130	1.45
29	A"	3078	2978	76.48
30	A"	3062	2963	51.83
31	A"	3037	2939	7.70
32	A"	3013	2915	2.75
33	A"	2996	2899	32.78
34	A"	1500	1451	6.96
35	A"	1336	1293	0.35
36	A"	1325	1282	0.86
37	A"	1299	1257	0.00
38	A"	1239	1199	0.15
39	A"	1188	1149	0.75
40	A"	992	960	0.67
41	A"	864	836	0.01
42	A"	773	748	0.16
43	A"	735	711	3.03
44	A"	257	249	103.96
45	A"	241	233	2.16
46	A"	145	140	2.17
47	A"	96	93	4.10
48	A"	73	70	1.98

Unscaled Zero Point Vibrational Energy (zpe) 36155.1 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 34980.1 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 B3LYP/aug-cc-pVTZ

A	B	C
0.53077	0.03791	0.03658

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.303	-2.812	0.000
H2	2.185	-3.196	0.000
C3	1.408	-1.388	0.000
H4	1.958	-1.044	0.885
H5	1.958	-1.044	-0.885
C6	0.007	-0.801	0.000
H7	-0.527	-1.178	-0.876
H8	-0.527	-1.178	0.876
C9	0.000	0.727	0.000
H10	0.545	1.096	0.875
H11	0.545	1.096	-0.875
C12	-1.407	1.325	0.000
H13	-1.953	0.958	0.874
H14	-1.953	0.958	-0.874
C15	-1.412	2.852	0.000
H16	-0.902	3.248	0.881
H17	-0.902	3.248	-0.881
H18	-2.429	3.248	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		0.9618	1.4275	2.0824	2.0824	2.3926	2.6052	2.6052	3.7712	4.0755	4.0755	4.9458	5.0575	5.0575	6.2812	6.5084	6.5084	7.1166
H2	0.9618		1.9676	2.3376	2.3376	3.2373	3.4921	3.4921	4.4903	4.6768	4.6768	5.7743	5.9280	5.9280	7.0368	7.1991	7.1991	7.9250
C3	1.4275	1.9676		1.0973	1.0973	1.5188	2.1341	2.1341	2.5408	2.7713	2.7713	3.9097	4.1908	4.1908	5.0923	5.2539	5.2539	6.0175
H4	2.0824	2.3376	1.0973		1.7697	2.1558	3.0484	2.4882	2.7844	2.5640	3.1100	4.2095	4.3935	4.7325	5.2268	5.1575	5.4513	6.2003
H5	2.0824	2.3376	1.0973	1.7697		2.1558	2.4882	3.0484	2.7844	3.1100	2.5640	4.2095	4.7325	4.3935	5.2268	5.4513	5.1575	6.2003
C6	2.3926	3.2373	1.5188	2.1558	2.1558		1.0933	1.0933	1.5278	2.1571	2.1571	2.5533	2.7747	2.7747	3.9189	4.2419	4.2419	4.7248
H7	2.6052	3.4921	2.1341	3.0484	2.4882	1.0933		1.7529	2.1619	3.0638	2.5137	2.7942	3.1080	2.5682	4.2181	4.7766	4.4416	4.8961
H8	2.6052	3.4921	2.1341	2.4882	3.0484	1.0933	1.7529		2.1619	2.5137	3.0638	2.7942	2.5682	3.1080	4.2181	4.4416	4.7766	4.8961
C9	3.7712	4.4903	2.5408	2.7844	2.7844	1.5278	2.1619	2.1619		1.0953	1.0953	1.5290	2.1521	2.1521	2.5515	2.8186	2.8186	3.5004
H10	4.0755	4.6768	2.7713	2.5640	3.1100	2.1571	3.0638	2.5137	1.0953		1.7505	2.1521	2.5022	3.0531	2.7717	2.5936	3.1322	3.7738
H11	4.0755	4.6768	2.7713	3.1100	2.5640	2.1571	2.5137	3.0638	1.0953	1.7505		2.1521	3.0531	2.5022	2.7717	3.1322	2.5936	3.7738
C12	4.9458	5.7743	3.9097	4.2095	4.2095	2.5533	2.7942	2.7942	1.5290	2.1521	2.1521		1.0939	1.0939	1.5271	2.1745	2.1745	2.1772
H13	5.0575	5.9280	4.1908	4.3935	4.7325	2.7747	3.1080	2.5682	2.1521	2.5022	3.0531	1.0939		1.7482	2.1552	2.5196	3.0705	2.4968
H14	5.0575	5.9280	4.1908	4.7325	4.3935	2.7747	2.5682	3.1080	2.1521	3.0531	2.5022	1.0939	1.7482		2.1552	3.0705	2.5196	2.4968
C15	6.2812	7.0368	5.0923	5.2268	5.2268	3.9189	4.2181	4.2181	2.5515	2.7717	2.7717	1.5271	2.1552	2.1552		1.0920	1.0920	1.0908
H16	6.5084	7.1991	5.2539	5.1575	5.4513	4.2419	4.7766	4.4416	2.8186	2.5936	3.1322	2.1745	2.5196	3.0705	1.0920		1.7617	1.7624
H17	6.5084	7.1991	5.2539	5.4513	5.1575	4.2419	4.4416	4.7766	2.8186	3.1322	2.5936	2.1745	3.0705	2.5196	1.0920	1.7617		1.7624
H18	7.1166	7.9250	6.0175	6.2003	6.2003	4.7248	4.8961	4.8961	3.5004	3.7738	3.7738	2.1772	2.4968	2.4968	1.0908	1.7624	1.7624

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	110.454	O1	C3	H5	110.454
O1	C3	C6	108.558	H2	O1	C3	109.331
C3	C6	H7	108.475	C3	C6	H8	108.475
C3	C6	C9	113.019	H4	C3	H5	107.492
H4	C3	C6	109.940	H5	C3	C6	109.940
C6	C9	H10	109.537	C6	C9	H11	109.537
C6	C9	C12	113.292	H7	C6	H8	106.580
H7	C6	C9	110.034	H8	C6	C9	110.034
C9	C12	H13	109.139	C9	C12	H14	109.139
C9	C12	C15	113.205	H10	C9	H11	106.094
H10	C9	C12	109.063	H11	C9	C12	109.063
C12	C15	H16	111.155	C12	C15	H17	111.155
C12	C15	H18	111.447	H13	C12	H14	106.079
H13	C12	C15	109.515	H14	C12	C15	109.515
H16	C15	H17	107.528	H16	C15	H18	107.685
H17	C15	H18	107.685

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B3LYP/aug-cc-pVTZ

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: B3LYP/aug-cc-pVTZ

States and conformations

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