CCCBDB calculation results Page

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

Energy calculated at CID/3-21G

	hartrees
Energy at 0K	-270.221285
Energy at 298.15K	-270.234899
Nuclear repulsion energy	257.706647

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3701	3448	3.18
2	A	3238	3016	16.19
3	A	3208	2989	41.73
4	A	3199	2980	56.86
5	A	3194	2976	21.34
6	A	3182	2964	5.80
7	A	3175	2958	5.15
8	A	3145	2930	27.27
9	A	3138	2923	0.48
10	A	3132	2918	28.57
11	A	3128	2914	24.84
12	A	3085	2874	31.70
13	A	1639	1527	7.09
14	A	1638	1526	5.98
15	A	1625	1514	7.07
16	A	1621	1510	5.89
17	A	1604	1494	5.24
18	A	1595	1486	0.14
19	A	1521	1417	4.77
20	A	1515	1411	13.93
21	A	1497	1395	3.47
22	A	1476	1375	6.85
23	A	1466	1366	2.31
24	A	1417	1320	8.33
25	A	1407	1310	1.09
26	A	1378	1283	0.83
27	A	1330	1239	30.98
28	A	1229	1145	16.84
29	A	1213	1130	3.17
30	A	1155	1076	15.57
31	A	1115	1039	8.08
32	A	1076	1002	23.93
33	A	1064	991	8.29
34	A	1006	937	40.46
35	A	953	888	8.96
36	A	912	849	6.86
37	A	823	767	1.36
38	A	811	756	0.77
39	A	516	480	3.20
40	A	467	435	11.13
41	A	418	389	9.16
42	A	343	320	22.08
43	A	297	277	38.23
44	A	246	229	18.24
45	A	224	209	44.60
46	A	190	177	26.55
47	A	124	116	1.86
48	A	93	87	2.59

Unscaled Zero Point Vibrational Energy (zpe) 37762.9 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 35179.9 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/3-21G

A	B	C
0.24604	0.06330	0.05488

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

Geometric Data calculated at CID/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	-0.015	0.245
C2	-1.281	-0.720	-0.235
C3	1.272	-0.747	-0.198
C4	-2.549	0.021	0.236
C5	2.552	0.013	0.210
O6	-0.058	1.322	-0.348
H7	-0.023	0.053	1.340
H8	-1.277	-1.750	0.128
H9	-1.251	-0.742	-1.326
H10	1.239	-0.849	-1.284
H11	1.273	-1.747	0.240
H12	-3.449	-0.439	-0.176
H13	-2.621	0.002	1.326
H14	-2.488	1.056	-0.093
H15	3.445	-0.525	-0.110
H16	2.561	0.997	-0.260
H17	2.599	0.139	1.295
H18	0.531	1.920	0.155

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5333	1.5379	2.5429	2.5592	1.4638	1.0967	2.1536	2.1316	2.1413	2.1535	3.4935	2.8295	2.7241	3.5071	2.8059	2.8135	2.0108
C2	1.5333		2.5527	1.5426	3.9277	2.3831	2.1583	1.0923	1.0917	2.7324	2.7931	2.1868	2.1805	2.1522	4.7316	4.2082	4.2581	3.2259
C3	1.5379	2.5527		3.9211	1.5440	2.4636	2.1631	2.7581	2.7630	1.0916	1.0921	4.7302	4.2471	4.1710	2.1867	2.1695	2.1852	2.7906
C4	2.5429	1.5426	3.9211		5.1014	2.8710	2.7570	2.1835	2.1696	4.1733	4.2113	1.0909	1.0925	1.0876	6.0290	5.2264	5.2575	3.6196
C5	2.5592	3.9277	1.5440	5.1014		2.9726	2.8122	4.2163	4.1703	2.1683	2.1764	6.0302	5.2926	5.1563	1.0904	1.0904	1.0928	2.7798
O6	1.4638	2.3831	2.4636	2.8710	2.9726		2.1123	3.3395	2.5764	2.6962	3.3967	3.8248	3.3345	2.4587	3.9668	2.6405	3.3404	0.9788
H7	1.0967	2.1583	2.1631	2.7570	2.8122	2.1123		2.5081	3.0403	3.0479	2.4758	3.7781	2.5990	3.0228	3.8030	3.1827	2.6240	2.2798
H8	2.1536	1.0923	2.7581	2.1835	4.2163	3.3395	2.5081		1.7699	3.0225	2.5521	2.5552	2.5126	3.0644	4.8842	4.7357	4.4669	4.0917
H9	2.1316	1.0917	2.7630	2.1696	4.1703	2.5764	3.0403	1.7699		2.4921	3.1354	2.4990	3.0764	2.5064	4.8555	4.3229	4.7397	3.5291
H10	2.1413	2.7324	1.0916	4.1733	2.1683	2.6962	3.0479	3.0225	2.4921		1.7695	4.8340	4.7369	4.3518	2.5203	2.4906	3.0786	3.2005
H11	2.1535	2.7931	1.0921	4.2113	2.1764	3.3967	2.4758	2.5521	3.1354	1.7695		4.9170	4.4052	4.7027	2.5172	3.0724	2.5358	3.7431
H12	3.4935	2.1868	4.7302	1.0909	6.0302	3.8248	3.7781	2.5552	2.4990	4.8340	4.9170		1.7704	1.7783	6.8946	6.1795	6.2508	4.6381
H13	2.8295	2.1805	4.2471	1.0925	5.2926	3.3345	2.5990	2.5126	3.0764	4.7369	4.4052	1.7704		1.7725	6.2564	5.5106	5.2226	3.8714
H14	2.7241	2.1522	4.1710	1.0876	5.1563	2.4587	3.0228	3.0644	2.5064	4.3518	4.7027	1.7783	1.7725		6.1404	5.0528	5.3527	3.1505
H15	3.5071	4.7316	2.1867	6.0290	1.0904	3.9668	3.8030	4.8842	4.8555	2.5203	2.5172	6.8946	6.2564	6.1404		1.7657	1.7689	3.8134
H16	2.8059	4.2082	2.1695	5.2264	1.0904	2.6405	3.1827	4.7357	4.3229	2.4906	3.0724	6.1795	5.5106	5.0528	1.7657		1.7764	2.2692
H17	2.8135	4.2581	2.1852	5.2575	1.0928	3.3404	2.6240	4.4669	4.7397	3.0786	2.5358	6.2508	5.2226	5.3527	1.7689	1.7764		2.9581
H18	2.0108	3.2259	2.7906	3.6196	2.7798	0.9788	2.2798	4.0917	3.5291	3.2005	3.7431	4.6381	3.8714	3.1505	3.8134	2.2692	2.9581

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	111.530	C1	C2	H8	109.061
C1	C2	H9	107.399	C1	C3	C5	112.274
C1	C3	H10	107.835	C1	C3	H11	108.750
C1	O6	H18	109.198	C2	C1	C3	112.441
C2	C1	O6	105.314	C2	C1	H7	109.171
C2	C4	H12	111.118	C2	C4	H13	110.520
C2	C4	H14	108.587	C3	C1	O6	110.289
C3	C1	H7	109.230	C3	C5	H15	111.036
C3	C5	H16	109.675	C3	C5	H17	110.777
C4	C2	H8	110.771	C4	C2	H9	109.704
C5	C3	H10	109.513	C5	C3	H11	110.115
O6	C1	H7	110.340	H8	C2	H9	108.263
H10	C3	H11	108.245	H12	C4	H13	108.356
H12	C4	H14	109.436	H13	C4	H14	108.789
H15	C5	H16	108.125	H15	C5	H17	108.245
H16	C5	H17	108.912

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CID/3-21G

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/3-21G

States and conformations

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