CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at CID/6-31G

	hartrees
Energy at 0K	-271.607595
Energy at 298.15K	-271.621182
Nuclear repulsion energy	256.869743

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 CID/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3841	3592	10.98
2	A	3220	3011	24.68
3	A	3192	2985	37.78
4	A	3184	2978	81.11
5	A	3180	2974	40.34
6	A	3158	2953	17.45
7	A	3149	2945	2.46
8	A	3117	2915	20.98
9	A	3112	2910	38.70
10	A	3109	2907	39.61
11	A	3105	2904	13.76
12	A	3059	2861	38.23
13	A	1612	1508	8.04
14	A	1611	1506	6.73
15	A	1601	1497	7.24
16	A	1597	1494	5.51
17	A	1591	1488	2.83
18	A	1582	1479	0.08
19	A	1520	1422	3.01
20	A	1517	1419	9.50
21	A	1504	1407	2.87
22	A	1477	1382	3.77
23	A	1469	1374	4.73
24	A	1404	1313	5.13
25	A	1397	1307	4.00
26	A	1365	1276	1.35
27	A	1324	1238	31.76
28	A	1237	1157	20.74
29	A	1218	1139	2.45
30	A	1156	1081	19.32
31	A	1119	1047	7.37
32	A	1110	1038	21.22
33	A	1087	1016	0.66
34	A	1005	940	57.73
35	A	977	913	13.57
36	A	913	854	5.91
37	A	825	772	0.52
38	A	813	760	2.08
39	A	519	485	4.05
40	A	487	456	10.84
41	A	416	389	4.36
42	A	326	305	20.45
43	A	294	275	107.14
44	A	239	224	50.78
45	A	221	207	7.99
46	A	198	185	1.58
47	A	112	105	2.37
48	A	97	91	0.04

Unscaled Zero Point Vibrational Energy (zpe) 37682.3 cm^-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 35240.5 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 CID/6-31G

A	B	C
0.24286	0.06243	0.05423

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

Geometric Data calculated at CID/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	0.007	0.222
C2	-1.283	-0.688	-0.257
C3	1.270	-0.721	-0.223
C4	-2.569	-0.024	0.262
C5	2.568	-0.035	0.239
O6	-0.054	1.357	-0.336
H7	-0.022	0.073	1.320
H8	-1.246	-1.737	0.062
H9	-1.276	-0.680	-1.352
H10	1.256	-0.791	-1.315
H11	1.237	-1.745	0.169
H12	-3.454	-0.545	-0.111
H13	-2.604	-0.043	1.357
H14	-2.612	1.016	-0.064
H15	3.444	-0.616	-0.059
H16	2.667	0.959	-0.207
H17	2.591	0.071	1.330
H18	0.580	1.946	0.093

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5298	1.5358	2.5619	2.5752	1.4621	1.1003	2.1447	2.1346	2.1439	2.1493	3.5069	2.8344	2.8083	3.5179	2.8705	2.8255	2.0304
C2	1.5298		2.5537	1.5370	3.9373	2.3879	2.1581	1.0965	1.0952	2.7534	2.7662	2.1805	2.1826	2.1697	4.7317	4.2798	4.2550	3.2455
C3	1.5358	2.5537		3.9314	1.5390	2.4670	2.1631	2.7277	2.7848	1.0951	1.0962	4.7288	4.2382	4.2562	2.1824	2.1849	2.1870	2.7733
C4	2.5619	1.5370	3.9314		5.1363	2.9309	2.7597	2.1736	2.1698	4.2080	4.1781	1.0936	1.0953	1.0907	6.0499	5.3472	5.2700	3.7178
C5	2.5752	3.9373	1.5390	5.1363		3.0235	2.8078	4.1797	4.2091	2.1700	2.1673	6.0536	5.2910	5.2942	1.0929	1.0937	1.0955	2.8102
O6	1.4621	2.3879	2.4670	2.9309	3.0235		2.0962	3.3396	2.5837	2.7004	3.3979	3.9031	3.3661	2.5955	4.0255	2.7525	3.3803	0.9657
H7	1.1003	2.1581	2.1631	2.7597	2.8078	2.0962		2.5215	3.0460	3.0538	2.4928	3.7703	2.5853	3.0850	3.7928	3.2160	2.6130	2.3185
H8	2.1447	1.0965	2.7277	2.1736	4.1797	3.3396	2.5215		1.7648	3.0083	2.4856	2.5153	2.5283	3.0759	4.8230	4.7587	4.4271	4.1107
H9	2.1346	1.0952	2.7848	2.1698	4.2091	2.5837	3.0460	1.7648		2.5344	3.1242	2.5108	3.0834	2.5145	4.8934	4.4200	4.7650	3.5253
H10	2.1439	2.7534	1.0951	4.2080	2.1700	2.7004	3.0538	3.0083	2.5344		1.7644	4.8682	4.7542	4.4495	2.5286	2.5061	3.0857	3.1520
H11	2.1493	2.7662	1.0962	4.1781	2.1673	3.3979	2.4928	2.4856	3.1242	1.7644		4.8507	4.3662	4.7431	2.4885	3.0809	2.5448	3.7497
H12	3.5069	2.1805	4.7288	1.0936	6.0536	3.9031	3.7703	2.5153	2.5108	4.8682	4.8507		1.7695	1.7746	6.8985	6.3037	6.2455	4.7459
H13	2.8344	2.1826	4.2382	1.0953	5.2910	3.3661	2.5853	2.5283	3.0834	4.7542	4.3662	1.7695		1.7720	6.2376	5.5882	5.1967	3.9610
H14	2.8083	2.1697	4.2562	1.0907	5.2942	2.5955	3.0850	3.0759	2.5145	4.4495	4.7431	1.7746	1.7720		6.2721	5.2812	5.4693	3.3286
H15	3.5179	4.7317	2.1824	6.0499	1.0929	4.0255	3.7928	4.8230	4.8934	2.5286	2.4885	6.8985	6.2376	6.2721		1.7624	1.7683	3.8458
H16	2.8705	4.2798	2.1849	5.3472	1.0937	2.7525	3.2160	4.7587	4.4200	2.5061	3.0809	6.3037	5.5882	5.2812	1.7624		1.7759	2.3280
H17	2.8255	4.2550	2.1870	5.2700	1.0955	3.3803	2.6130	4.4271	4.7650	3.0857	2.5448	6.2455	5.1967	5.4693	1.7683	1.7759		3.0151
H18	2.0304	3.2455	2.7733	3.7178	2.8102	0.9657	2.3185	4.1107	3.5253	3.1520	3.7497	4.7459	3.9610	3.3286	3.8458	2.3280	3.0151

picture of 3-Pentanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.305	C1	C2	H8	108.367
C1	C2	H9	107.664	C1	C3	C5	113.759
C1	C3	H10	107.981	C1	C3	H11	108.333
C1	O6	H18	111.871	C2	C1	C3	112.819
C2	C1	O6	105.881	C2	C1	H7	109.187
C2	C4	H12	110.838	C2	C4	H13	110.908
C2	C4	H14	110.156	C3	C1	O6	110.729
C3	C1	H7	109.163	C3	C5	H15	110.900
C3	C5	H16	111.043	C3	C5	H17	111.107
C4	C2	H8	110.124	C4	C2	H9	109.905
C5	C3	H10	109.788	C5	C3	H11	109.512
O6	C1	H7	108.960	H8	C2	H9	107.265
H10	C3	H11	107.252	H12	C4	H13	107.875
H12	C4	H14	108.666	H13	C4	H14	108.312
H15	C5	H16	107.412	H15	C5	H17	107.804
H16	C5	H17	108.428

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂O (3-Pentanol)

using model chemistry: CID/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 (3-Pentanol)

using model chemistry: CID/6-31G

States and conformations

All results from a given calculation for C₅H₁₂O (3-Pentanol)