CCCBDB calculation results Page

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

Energy calculated at CISD/6-311G**

	hartrees
Energy at 0K	-272.090415
Energy at 298.15K	-272.104027
Nuclear repulsion energy	259.967077

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 CISD/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4097	4097	36.44
2	A	3246	3246	30.29
3	A	3224	3224	39.39
4	A	3217	3217	100.64
5	A	3214	3214	21.70
6	A	3195	3195	15.09
7	A	3186	3186	1.80
8	A	3154	3154	39.54
9	A	3147	3147	24.38
10	A	3145	3145	15.54
11	A	3140	3140	33.96
12	A	3090	3090	43.40
13	A	1587	1587	6.13
14	A	1584	1584	6.11
15	A	1574	1574	6.22
16	A	1571	1571	6.31
17	A	1559	1559	1.98
18	A	1550	1550	0.71
19	A	1528	1528	4.76
20	A	1498	1498	2.14
21	A	1489	1489	11.00
22	A	1483	1483	7.53
23	A	1444	1444	0.05
24	A	1402	1402	21.01
25	A	1376	1376	2.39
26	A	1350	1350	8.78
27	A	1326	1326	34.37
28	A	1251	1251	29.09
29	A	1222	1222	4.15
30	A	1157	1157	11.48
31	A	1130	1130	28.27
32	A	1098	1098	1.94
33	A	1076	1076	0.62
34	A	1041	1041	35.88
35	A	982	982	6.93
36	A	905	905	3.17
37	A	823	823	1.50
38	A	809	809	0.12
39	A	521	521	4.45
40	A	498	498	8.53
41	A	414	414	2.51
42	A	323	323	2.84
43	A	286	286	53.78
44	A	241	241	64.52
45	A	230	230	6.67
46	A	196	196	1.70
47	A	103	103	4.11
48	A	98	98	0.17

Unscaled Zero Point Vibrational Energy (zpe) 37889.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 37889.1 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 CISD/6-311G**

A	B	C
0.25134	0.06371	0.05544

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

Geometric Data calculated at CISD/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	0.025	0.213
C2	-1.273	-0.678	-0.252
C3	1.251	-0.722	-0.206
C4	-2.547	-0.014	0.255
C5	2.539	-0.031	0.228
O6	-0.040	1.329	-0.334
H7	-0.030	0.089	1.306
H8	-1.234	-1.714	0.082
H9	-1.269	-0.690	-1.341
H10	1.241	-0.831	-1.290
H11	1.215	-1.723	0.221
H12	-3.429	-0.536	-0.108
H13	-2.580	-0.020	1.343
H14	-2.597	1.018	-0.079
H15	3.410	-0.624	-0.037
H16	2.650	0.937	-0.255
H17	2.557	0.121	1.307
H18	0.623	1.851	0.095

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5188	1.5242	2.5384	2.5490	1.4137	1.0954	2.1310	2.1240	2.1340	2.1346	3.4803	2.8088	2.7862	3.4894	2.8497	2.7916	1.9358
C2	1.5188		2.5252	1.5233	3.8962	2.3564	2.1355	1.0893	1.0895	2.7239	2.7399	2.1654	2.1646	2.1575	4.6882	4.2421	4.2116	3.1796
C3	1.5242	2.5252		3.8913	1.5246	2.4268	2.1411	2.6914	2.7639	1.0892	1.0895	4.6851	4.1923	4.2247	2.1674	2.1703	2.1692	2.6656
C4	2.5384	1.5233	3.8913		5.0862	2.9041	2.7302	2.1551	2.1538	4.1714	4.1323	1.0874	1.0889	1.0850	5.9953	5.3076	5.2132	3.6815
C5	2.5490	3.8962	1.5246	5.0862		2.9692	2.7879	4.1338	4.1708	2.1521	2.1488	5.9988	5.2392	5.2504	1.0867	1.0877	1.0894	2.6889
O6	1.4137	2.3564	2.4268	2.9041	2.9692		2.0559	3.2948	2.5689	2.6872	3.3464	3.8748	3.3290	2.5879	3.9756	2.7192	3.3007	0.9467
H7	1.0954	2.1355	2.1411	2.7302	2.7879	2.0559		2.4897	3.0248	3.0328	2.4511	3.7346	2.5534	3.0610	3.7604	3.2147	2.5867	2.2358
H8	2.1310	1.0893	2.6914	2.1551	4.1338	3.2948	2.4897		1.7535	2.9636	2.4528	2.4984	2.5048	3.0566	4.7714	4.7142	4.3863	4.0196
H9	2.1240	1.0895	2.7639	2.1538	4.1708	2.5689	3.0248	1.7535		2.5137	3.1109	2.4923	3.0619	2.5045	4.8575	4.3795	4.7229	3.4781
H10	2.1340	2.7239	1.0892	4.1714	2.1521	2.6872	3.0328	2.9636	2.5137		1.7551	4.8259	4.7107	4.4282	2.5139	2.4869	3.0633	3.0814
H11	2.1346	2.7399	1.0895	4.1323	2.1488	3.3464	2.4511	2.4528	3.1109	1.7551		4.8046	4.3086	4.7041	2.4683	3.0600	2.5262	3.6253
H12	3.4803	2.1654	4.6851	1.0874	5.9988	3.8748	3.7346	2.4984	2.4923	4.8259	4.8046		1.7588	1.7628	6.8400	6.2565	6.1861	4.7074
H13	2.8088	2.1646	4.1923	1.0889	5.2392	3.3290	2.5534	2.5048	3.0619	4.7107	4.3086	1.7588		1.7599	6.1767	5.5517	5.1394	3.9139
H14	2.7862	2.1575	4.2247	1.0850	5.2504	2.5879	3.0610	3.0566	2.5045	4.4282	4.7041	1.7628	1.7599		6.2269	5.2498	5.4114	3.3303
H15	3.4894	4.6882	2.1674	5.9953	1.0867	3.9756	3.7604	4.7714	4.8575	2.5139	2.4683	6.8400	6.1767	6.2269		1.7504	1.7573	3.7298
H16	2.8497	4.2421	2.1703	5.3076	1.0877	2.7192	3.2147	4.7142	4.3795	2.4869	3.0600	6.2565	5.5517	5.2498	1.7504		1.7646	2.2505
H17	2.7916	4.2116	2.1692	5.2132	1.0894	3.3007	2.5867	4.3863	4.7229	3.0633	2.5262	6.1861	5.1394	5.4114	1.7573	1.7646		2.8639
H18	1.9358	3.1796	2.6656	3.6815	2.6889	0.9467	2.2358	4.0196	3.4781	3.0814	3.6253	4.7074	3.9139	3.3303	3.7298	2.2505	2.8639

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	113.114	C1	C2	H8	108.462
C1	C2	H9	107.912	C1	C3	C5	113.457
C1	C3	H10	108.333	C1	C3	H11	108.359
C1	O6	H18	108.576	C2	C1	C3	112.168
C2	C1	O6	106.887	C2	C1	H7	108.465
C2	C4	H12	110.985	C2	C4	H13	110.829
C2	C4	H14	110.494	C3	C1	O6	111.331
C3	C1	H7	108.535	C3	C5	H15	111.096
C3	C5	H16	111.264	C3	C5	H17	111.073
C4	C2	H8	110.045	C4	C2	H9	109.929
C5	C3	H10	109.728	C5	C3	H11	109.447
O6	C1	H7	109.389	H8	C2	H9	107.179
H10	C3	H11	107.325	H12	C4	H13	107.838
H12	C4	H14	108.482	H13	C4	H14	108.107
H15	C5	H16	107.223	H15	C5	H17	107.717
H16	C5	H17	108.301

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CISD/6-311G**

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: CISD/6-311G**

States and conformations

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