CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-272.091064
Energy at 298.15K	-272.104570
Nuclear repulsion energy	258.310666

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 QCISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3777	3597	14.31
2	A	3167	3016	22.90
3	A	3141	2991	32.06
4	A	3132	2982	76.40
5	A	3131	2981	19.92
6	A	3104	2956	26.13
7	A	3096	2948	1.70
8	A	3064	2918	20.47
9	A	3061	2915	48.07
10	A	3058	2912	24.28
11	A	3053	2908	5.71
12	A	2988	2846	43.31
13	A	1564	1490	6.25
14	A	1559	1485	6.02
15	A	1551	1477	6.00
16	A	1547	1473	4.84
17	A	1538	1464	1.88
18	A	1529	1456	0.24
19	A	1490	1419	7.36
20	A	1467	1397	1.70
21	A	1458	1389	5.52
22	A	1442	1374	11.36
23	A	1413	1345	0.15
24	A	1367	1302	18.38
25	A	1347	1282	2.62
26	A	1318	1256	6.23
27	A	1295	1233	31.36
28	A	1210	1152	23.47
29	A	1189	1132	3.24
30	A	1131	1077	10.18
31	A	1103	1051	24.60
32	A	1073	1022	2.96
33	A	1055	1005	0.55
34	A	1005	957	43.73
35	A	962	916	8.10
36	A	886	844	4.24
37	A	800	762	1.70
38	A	791	753	0.16
39	A	509	485	3.07
40	A	487	463	10.16
41	A	409	390	4.97
42	A	331	315	45.35
43	A	304	290	46.99
44	A	246	235	34.60
45	A	224	214	6.13
46	A	193	183	0.49
47	A	113	108	1.67
48	A	99	95	0.10

Unscaled Zero Point Vibrational Energy (zpe) 36888.0 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 35128.5 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 QCISD/6-31G*

A	B	C
0.24817	0.06319	0.05493

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	0.015	0.223
C2	-1.278	-0.687	-0.246
C3	1.260	-0.727	-0.205
C4	-2.556	-0.008	0.248
C5	2.549	-0.023	0.222
O6	-0.048	1.335	-0.337
H7	-0.026	0.083	1.327
H8	-1.245	-1.732	0.096
H9	-1.263	-0.708	-1.345
H10	1.239	-0.836	-1.298
H11	1.233	-1.741	0.222
H12	-3.447	-0.539	-0.111
H13	-2.593	0.005	1.346
H14	-2.601	1.026	-0.107
H15	3.432	-0.615	-0.049
H16	2.648	0.953	-0.269
H17	2.575	0.133	1.310
H18	0.625	1.870	0.115

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5242	1.5298	2.5480	2.5579	1.4348	1.1067	2.1440	2.1342	2.1436	2.1495	3.4990	2.8182	2.8023	3.5077	2.8598	2.8052	1.9634
C2	1.5242		2.5380	1.5288	3.9123	2.3684	2.1526	1.1000	1.0997	2.7324	2.7624	2.1783	2.1773	2.1686	4.7141	4.2545	4.2350	3.2073
C3	1.5298	2.5380		3.9090	1.5300	2.4452	2.1581	2.7157	2.7683	1.0994	1.1003	4.7112	4.2171	4.2409	2.1806	2.1804	2.1826	2.6921
C4	2.5480	1.5288	3.9090		5.1055	2.9049	2.7522	2.1704	2.1675	4.1808	4.1658	1.0973	1.0986	1.0945	6.0257	5.3173	5.2418	3.6969
C5	2.5579	3.9123	1.5300	5.1055		2.9838	2.8047	4.1636	4.1783	2.1657	2.1641	6.0277	5.2639	5.2662	1.0966	1.0973	1.0992	2.7013
O6	1.4348	2.3684	2.4452	2.9049	2.9838		2.0826	3.3209	2.5822	2.7012	3.3782	3.8881	3.3285	2.5819	3.9991	2.7236	3.3221	0.9708
H7	1.1067	2.1526	2.1581	2.7522	2.8047	2.0826		2.5095	3.0492	3.0565	2.4762	3.7628	2.5683	3.0942	3.7869	3.2336	2.6018	2.2556
H8	2.1440	1.1000	2.7157	2.1704	4.1636	3.3209	2.5095		1.7677	2.9865	2.4811	2.5125	2.5289	3.0796	4.8108	4.7434	4.4212	4.0585
H9	2.1342	1.0997	2.7683	2.1675	4.1783	2.5822	3.0492	1.7677		2.5058	3.1225	2.5140	3.0850	2.5159	4.8710	4.3832	4.7419	3.5129
H10	2.1436	2.7324	1.0994	4.1808	2.1657	2.7012	3.0565	2.9865	2.5058		1.7694	4.8432	4.7314	4.4309	2.5331	2.4993	3.0867	3.1139
H11	2.1495	2.7624	1.1003	4.1658	2.1641	3.3782	2.4762	2.4811	3.1225	1.7694		4.8428	4.3526	4.7388	2.4855	3.0823	2.5485	3.6627
H12	3.4990	2.1783	4.7112	1.0973	6.0277	3.8881	3.7628	2.5125	2.5140	4.8432	4.8428		1.7741	1.7790	6.8794	6.2769	6.2238	4.7367
H13	2.8182	2.1773	4.2171	1.0986	5.2639	3.3285	2.5683	2.5289	3.0850	4.7314	4.3526	1.7741		1.7752	6.2153	5.5656	5.1700	3.9181
H14	2.8023	2.1686	4.2409	1.0945	5.2662	2.5819	3.0942	3.0796	2.5159	4.4309	4.7388	1.7790	1.7752		6.2520	5.2518	5.4400	3.3419
H15	3.5077	4.7141	2.1806	6.0257	1.0966	3.9991	3.7869	4.8108	4.8710	2.5331	2.4855	6.8794	6.2153	6.2520		1.7667	1.7722	3.7519
H16	2.8598	4.2545	2.1804	5.3173	1.0973	2.7236	3.2336	4.7434	4.3832	2.4993	3.0823	6.2769	5.5656	5.2518	1.7667		1.7807	2.2536
H17	2.8052	4.2350	2.1826	5.2418	1.0992	3.3221	2.6018	4.4212	4.7419	3.0867	2.5485	6.2238	5.1700	5.4400	1.7722	1.7807		2.8719
H18	1.9634	3.2073	2.6921	3.6969	2.7013	0.9708	2.2556	4.0585	3.5129	3.1139	3.6627	4.7367	3.9181	3.3419	3.7519	2.2536	2.8719

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	113.148	C1	C2	H8	108.496
C1	C2	H9	107.759	C1	C3	C5	113.432
C1	C3	H10	108.117	C1	C3	H11	108.519
C1	O6	H18	107.844	C2	C1	C3	112.413
C2	C1	O6	106.298	C2	C1	H7	108.774
C2	C4	H12	111.031	C2	C4	H13	110.871
C2	C4	H14	110.425	C3	C1	O6	111.091
C3	C1	H7	108.814	C3	C5	H15	111.163
C3	C5	H16	111.107	C3	C5	H17	111.169
C4	C2	H8	110.238	C4	C2	H9	110.027
C5	C3	H10	109.818	C5	C3	H11	109.644
O6	C1	H7	109.381	H8	C2	H9	106.951
H10	C3	H11	107.103	H12	C4	H13	107.792
H12	C4	H14	108.526	H13	C4	H14	108.090
H15	C5	H16	107.276	H15	C5	H17	107.629
H16	C5	H17	108.330

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/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: QCISD/6-31G*

States and conformations

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