CCCBDB calculation results Page

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

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-271.674710
Energy at 298.15K	-271.687903
Nuclear repulsion energy	253.378453

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3652	3525	7.61
2	A	3144	3035	33.66
3	A	3122	3014	45.85
4	A	3115	3006	113.49
5	A	3113	3005	23.80
6	A	3092	2985	15.96
7	A	3084	2977	1.55
8	A	3033	2928	57.00
9	A	3025	2920	4.20
10	A	3018	2913	44.80
11	A	3013	2908	40.51
12	A	3002	2898	41.54
13	A	1554	1500	8.57
14	A	1552	1498	7.55
15	A	1541	1487	6.56
16	A	1538	1484	8.72
17	A	1516	1464	6.68
18	A	1504	1452	0.15
19	A	1455	1405	5.37
20	A	1454	1403	13.44
21	A	1438	1388	1.52
22	A	1418	1369	0.16
23	A	1407	1358	7.49
24	A	1344	1297	2.33
25	A	1330	1284	2.05
26	A	1306	1261	1.18
27	A	1268	1224	25.24
28	A	1188	1147	15.08
29	A	1157	1117	1.12
30	A	1112	1073	19.82
31	A	1074	1037	3.83
32	A	1063	1026	16.31
33	A	1044	1008	1.25
34	A	941	909	23.00
35	A	929	897	56.43
36	A	878	847	7.62
37	A	801	773	0.59
38	A	769	742	3.86
39	A	488	471	3.03
40	A	461	445	10.81
41	A	391	377	3.43
42	A	305	295	15.20
43	A	269	260	98.87
44	A	221	213	63.52
45	A	205	198	1.86
46	A	184	178	1.03
47	A	91	87	3.72
48	A	86	83	0.19

Unscaled Zero Point Vibrational Energy (zpe) 36344.8 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 35083.7 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/SDD

A	B	C
0.23302	0.06097	0.05300

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

Geometric Data calculated at MP2/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	-0.000	0.218
C2	-1.304	-0.675	-0.299
C3	1.282	-0.742	-0.225
C4	-2.596	-0.038	0.297
C5	2.592	-0.043	0.256
O6	-0.044	1.391	-0.346
H7	-0.037	0.067	1.329
H8	-1.260	-1.753	-0.048
H9	-1.310	-0.581	-1.403
H10	1.277	-0.813	-1.330
H11	1.241	-1.772	0.183
H12	-3.499	-0.523	-0.117
H13	-2.617	-0.154	1.397
H14	-2.629	1.037	0.056
H15	3.476	-0.659	0.011
H16	2.723	0.936	-0.238
H17	2.576	0.112	1.352
H18	0.623	1.960	0.102

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5475	1.5546	2.5868	2.6034	1.5017	1.1133	2.1692	2.1566	2.1711	2.1700	3.5431	2.8650	2.8208	3.5543	2.9249	2.8266	2.0637
C2	1.5475		2.5874	1.5590	3.9856	2.4199	2.1920	1.1085	1.1071	2.7821	2.8132	2.2079	2.2076	2.1937	4.7899	4.3370	4.2894	3.2890
C3	1.5546	2.5874		3.9754	1.5611	2.5147	2.1932	2.7411	2.8511	1.1073	1.1088	4.7868	4.2636	4.3054	2.2086	2.2120	2.2118	2.8008
C4	2.5868	1.5590	3.9754		5.1882	2.9943	2.7608	2.2016	2.1989	4.2713	4.2125	1.1052	1.1066	1.1022	6.1103	5.4333	5.2807	3.7938
C5	2.6034	3.9856	1.5611	5.1882		3.0613	2.8423	4.2255	4.2738	2.1995	2.1954	6.1212	5.3341	5.3353	1.1044	1.1051	1.1070	2.8136
O6	1.5017	2.4199	2.5147	2.9943	3.0613		2.1350	3.3845	2.5702	2.7515	3.4555	3.9561	3.4707	2.6393	4.0894	2.8061	3.3744	0.9850
H7	1.1133	2.1920	2.1932	2.7608	2.8423	2.1350		2.5893	3.0820	3.0938	2.5166	3.7971	2.5901	3.0457	3.8221	3.2909	2.6142	2.3507
H8	2.1692	1.1085	2.7411	2.2016	4.2255	3.3845	2.5893		1.7923	2.9938	2.5118	2.5556	2.5471	3.1100	4.8612	4.8094	4.4894	4.1666
H9	2.1566	1.1071	2.8511	2.1989	4.2738	2.5702	3.0820	1.7923		2.5980	3.2313	2.5393	3.1189	2.5462	4.9910	4.4628	4.8133	3.5295
H10	2.1711	2.7821	1.1073	4.2713	2.1995	2.7515	3.0938	2.9938	2.5980		1.7919	4.9358	4.7993	4.5382	2.5807	2.5181	3.1204	3.1888
H11	2.1700	2.8132	1.1088	4.2125	2.1954	3.4555	2.5166	2.5118	3.2313	1.7919		4.9111	4.3568	4.7840	2.5028	3.1158	2.5884	3.7845
H12	3.5431	2.2079	4.7868	1.1052	6.1212	3.9561	3.7971	2.5556	2.5393	4.9358	4.9111		1.7899	1.7948	6.9774	6.3914	6.2821	4.8173
H13	2.8650	2.2076	4.2636	1.1066	5.3341	3.4707	2.5901	2.5471	3.1189	4.7993	4.3568	1.7899		1.7939	6.2692	5.6901	5.2004	4.0802
H14	2.8208	2.1937	4.3054	1.1022	5.3353	2.6393	3.0457	3.1100	2.5462	4.5382	4.7840	1.7948	1.7939		6.3361	5.3603	5.4431	3.3806
H15	3.5543	4.7899	2.2086	6.1103	1.1044	4.0894	3.8221	4.8612	4.9910	2.5807	2.5028	6.9774	6.2692	6.3361		1.7816	1.7892	3.8740
H16	2.9249	4.3370	2.2120	5.4333	1.1051	2.8061	3.2909	4.8094	4.4628	2.5181	3.1158	6.3914	5.6901	5.3603	1.7816		1.7974	2.3607
H17	2.8266	4.2894	2.2118	5.2807	1.1070	3.3744	2.6142	4.4894	4.8133	3.1204	2.5884	6.2821	5.2004	5.4431	1.7892	1.7974		2.9654
H18	2.0637	3.2890	2.8008	3.7938	2.8136	0.9850	2.3507	4.1666	3.5295	3.1888	3.7845	4.8173	4.0802	3.3806	3.8740	2.3607	2.9654

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	112.754	C1	C2	H8	108.379
C1	C2	H9	107.502	C1	C3	C5	113.353
C1	C3	H10	108.127	C1	C3	H11	107.958
C1	O6	H18	110.448	C2	C1	C3	113.038
C2	C1	O6	105.040	C2	C1	H7	109.860
C2	C4	H12	110.787	C2	C4	H13	110.684
C2	C4	H14	109.849	C3	C1	O6	110.721
C3	C1	H7	109.476	C3	C5	H15	110.742
C3	C5	H16	110.970	C3	C5	H17	110.839
C4	C2	H8	110.096	C4	C2	H9	109.975
C5	C3	H10	109.869	C5	C3	H11	109.460
O6	C1	H7	108.552	H8	C2	H9	107.986
H10	C3	H11	107.914	H12	C4	H13	108.048
H12	C4	H14	108.795	H13	C4	H14	108.614
H15	C5	H16	107.477	H15	C5	H17	108.006
H16	C5	H17	108.686

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/SDD

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: MP2/SDD

States and conformations

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