CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-272.167701
Energy at 298.15K	-272.181168
Nuclear repulsion energy	259.252792

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=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3879	3643	24.62
2	A	3237	3040	18.13
3	A	3214	3018	26.75
4	A	3207	3012	49.87
5	A	3205	3011	31.91
6	A	3176	2983	23.46
7	A	3169	2976	0.88
8	A	3119	2930	27.58
9	A	3117	2927	52.21
10	A	3112	2923	26.42
11	A	3111	2922	1.83
12	A	3049	2863	44.29
13	A	1559	1464	7.81
14	A	1555	1461	6.61
15	A	1547	1453	6.87
16	A	1544	1450	6.86
17	A	1526	1433	3.40
18	A	1516	1424	0.31
19	A	1466	1376	4.06
20	A	1456	1367	3.07
21	A	1450	1362	5.77
22	A	1423	1337	12.91
23	A	1403	1318	0.33
24	A	1348	1266	3.53
25	A	1337	1255	1.93
26	A	1312	1232	4.08
27	A	1273	1196	30.90
28	A	1205	1132	22.30
29	A	1181	1109	4.80
30	A	1122	1054	5.52
31	A	1100	1033	28.34
32	A	1071	1006	2.93
33	A	1056	992	1.44
34	A	993	933	53.03
35	A	961	903	11.60
36	A	885	831	3.34
37	A	797	748	2.47
38	A	789	741	0.13
39	A	505	475	4.20
40	A	485	456	7.32
41	A	407	382	1.99
42	A	315	296	3.04
43	A	285	268	72.13
44	A	243	228	55.18
45	A	224	211	4.68
46	A	192	181	0.15
47	A	108	102	3.91
48	A	99	93	0.41

Unscaled Zero Point Vibrational Energy (zpe) 37165.7 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 34906.0 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=FULL/6-31+G**

A	B	C
0.24839	0.06363	0.05531

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

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	0.014	0.217
C2	-1.271	-0.684	-0.251
C3	1.257	-0.712	-0.224
C4	-2.543	-0.019	0.258
C5	2.542	-0.034	0.237
O6	-0.063	1.344	-0.327
H7	-0.020	0.073	1.314
H8	-1.229	-1.723	0.082
H9	-1.261	-0.694	-1.343
H10	1.243	-0.787	-1.313
H11	1.219	-1.729	0.175
H12	-3.427	-0.551	-0.094
H13	-2.567	-0.015	1.348
H14	-2.600	1.010	-0.087
H15	3.415	-0.623	-0.038
H16	2.661	0.948	-0.220
H17	2.552	0.088	1.321
H18	0.659	1.861	0.050

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5172	1.5227	2.5366	2.5496	1.4378	1.0994	2.1279	2.1229	2.1319	2.1310	3.4796	2.7986	2.7936	3.4901	2.8611	2.7882	1.9712
C2	1.5172		2.5279	1.5231	3.8984	2.3611	2.1423	1.0923	1.0924	2.7308	2.7334	2.1657	2.1642	2.1590	4.6909	4.2575	4.2047	3.2083
C3	1.5227	2.5279		3.8927	1.5244	2.4452	2.1475	2.7012	2.7558	1.0920	1.0926	4.6880	4.1924	4.2255	2.1678	2.1744	2.1688	2.6561
C4	2.5366	1.5231	3.8927		5.0853	2.8897	2.7376	2.1588	2.1591	4.1705	4.1332	1.0891	1.0904	1.0869	5.9960	5.3155	5.2060	3.7196
C5	2.5496	3.8984	1.5244	5.0853		3.0003	2.7808	4.1350	4.1710	2.1584	2.1509	6.0000	5.2281	5.2562	1.0886	1.0896	1.0908	2.6780
O6	1.4378	2.3611	2.4452	2.8897	3.0003		2.0758	3.3064	2.5729	2.6872	3.3667	3.8672	3.3043	2.5694	4.0058	2.7554	3.3364	0.9653
H7	1.0994	2.1423	2.1475	2.7376	2.7808	2.0758		2.4916	3.0321	3.0395	2.4657	3.7391	2.5491	3.0817	3.7564	3.2106	2.5714	2.2925
H8	2.1279	1.0923	2.7012	2.1588	4.1350	3.3064	2.4916		1.7589	2.9890	2.4498	2.4969	2.5116	3.0620	4.7742	4.7290	4.3714	4.0516
H9	2.1229	1.0924	2.7558	2.1591	4.1710	2.5729	3.0321	1.7589		2.5062	3.0866	2.5040	3.0672	2.5043	4.8553	4.3982	4.7170	3.4869
H10	2.1319	2.7308	1.0920	4.1705	2.1584	2.6872	3.0395	2.9890	2.5062		1.7606	4.8319	4.7108	4.4157	2.5236	2.4936	3.0690	3.0359
H11	2.1310	2.7334	1.0926	4.1332	2.1509	3.3667	2.4657	2.4498	3.0866	1.7606		4.8001	4.3180	4.7062	2.4680	3.0660	2.5278	3.6355
H12	3.4796	2.1657	4.6880	1.0891	6.0000	3.8672	3.7391	2.4969	2.5040	4.8319	4.8001		1.7620	1.7663	6.8421	6.2712	6.1767	4.7468
H13	2.7986	2.1642	4.1924	1.0904	5.2281	3.3043	2.5491	2.5116	3.0672	4.7108	4.3180	1.7620		1.7635	6.1703	5.5428	5.1198	3.9511
H14	2.7936	2.1590	4.2255	1.0869	5.2562	2.5694	3.0817	3.0620	2.5043	4.4157	4.7062	1.7663	1.7635		6.2322	5.2631	5.4193	3.3707
H15	3.4901	4.6909	2.1678	5.9960	1.0886	4.0058	3.7564	4.7742	4.8553	2.5236	2.4680	6.8421	6.1703	6.2322		1.7513	1.7603	3.7112
H16	2.8611	4.2575	2.1744	5.3155	1.0896	2.7554	3.2106	4.7290	4.3982	2.4936	3.0660	6.2712	5.5428	5.2631	1.7513		1.7686	2.2176
H17	2.7882	4.2047	2.1688	5.2060	1.0908	3.3364	2.5714	4.3714	4.7170	3.0690	2.5278	6.1767	5.1198	5.4193	1.7603	1.7686		2.8885
H18	1.9712	3.2083	2.6561	3.7196	2.6780	0.9653	2.2925	4.0516	3.4869	3.0359	3.6355	4.7468	3.9511	3.3707	3.7112	2.2176	2.8885

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	113.096	C1	C2	H8	108.157
C1	C2	H9	107.767	C1	C3	C5	113.597
C1	C3	H10	108.118	C1	C3	H11	108.009
C1	O6	H18	108.624	C2	C1	C3	112.523
C2	C1	O6	106.045	C2	C1	H7	108.868
C2	C4	H12	110.914	C2	C4	H13	110.715
C2	C4	H14	110.511	C3	C1	O6	111.339
C3	C1	H7	108.900	C3	C5	H15	111.024
C3	C5	H16	111.494	C3	C5	H17	110.961
C4	C2	H8	110.178	C4	C2	H9	110.194
C5	C3	H10	110.070	C5	C3	H11	109.443
O6	C1	H7	109.074	H8	C2	H9	107.242
H10	C3	H11	107.400	H12	C4	H13	107.892
H12	C4	H14	108.527	H13	C4	H14	108.184
H15	C5	H16	107.030	H15	C5	H17	107.745
H16	C5	H17	108.415

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-31+G**

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=FULL/6-31+G**

States and conformations

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