CCCBDB calculation results Page

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

Energy calculated at LSDA/cc-pVTZ

	hartrees
Energy at 0K	-271.637977
Energy at 298.15K	-271.651215
Nuclear repulsion energy	261.662834

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 LSDA/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3714	3673	24.34
2	A	3061	3028	10.35
3	A	3049	3016	13.48
4	A	3043	3010	24.84
5	A	3022	2989	33.49
6	A	3001	2968	13.07
7	A	2994	2962	0.28
8	A	2968	2936	30.15
9	A	2956	2924	45.92
10	A	2952	2920	4.76
11	A	2948	2915	6.16
12	A	2835	2804	51.96
13	A	1433	1417	11.59
14	A	1430	1415	10.35
15	A	1418	1402	12.30
16	A	1415	1400	10.59
17	A	1400	1384	8.91
18	A	1388	1373	9.42
19	A	1384	1369	4.37
20	A	1341	1326	3.37
21	A	1331	1316	14.99
22	A	1325	1311	13.61
23	A	1301	1287	0.23
24	A	1263	1250	15.08
25	A	1247	1234	0.34
26	A	1227	1214	7.38
27	A	1200	1187	17.18
28	A	1158	1145	34.49
29	A	1126	1114	3.08
30	A	1084	1072	0.42
31	A	1069	1057	24.82
32	A	1019	1008	5.93
33	A	994	983	5.53
34	A	956	946	53.51
35	A	927	917	10.77
36	A	841	832	4.73
37	A	758	750	2.58
38	A	738	730	0.61
39	A	487	481	3.62
40	A	469	464	6.25
41	A	396	392	1.44
42	A	311	308	6.94
43	A	279	276	86.83
44	A	233	231	19.06
45	A	208	205	1.24
46	A	185	183	0.29
47	A	114	113	1.93
48	A	95	94	0.22

Unscaled Zero Point Vibrational Energy (zpe) 35045.6 cm^-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 34663.6 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 LSDA/cc-pVTZ

A	B	C
0.25502	0.06541	0.05681

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

Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	0.007	0.221
C2	-1.263	-0.681	-0.240
C3	1.237	-0.726	-0.201
C4	-2.512	0.009	0.238
C5	2.496	-0.016	0.219
O6	-0.045	1.312	-0.314
H7	-0.029	0.059	1.335
H8	-1.230	-1.728	0.104
H9	-1.236	-0.708	-1.344
H10	1.208	-0.843	-1.298
H11	1.207	-1.740	0.231
H12	-3.421	-0.470	-0.149
H13	-2.571	0.000	1.338
H14	-2.509	1.059	-0.085
H15	3.399	-0.574	-0.064
H16	2.581	0.973	-0.262
H17	2.527	0.133	1.310
H18	0.757	1.778	-0.023

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5012	1.5075	2.5005	2.5078	1.4108	1.1153	2.1238	2.1120	2.1252	2.1300	3.4630	2.7923	2.7272	3.4714	2.8081	2.7645	1.9457
C2	1.5012		2.5005	1.5048	3.8453	2.3369	2.1340	1.1026	1.1041	2.6924	2.7282	2.1705	2.1598	2.1456	4.6668	4.1847	4.1747	3.1898
C3	1.5075	2.5005		3.8449	1.5054	2.4102	2.1390	2.6800	2.7242	1.1038	1.1029	4.6653	4.1701	4.1505	2.1721	2.1669	2.1641	2.5553
C4	2.5005	1.5048	3.8449		5.0082	2.8437	2.7150	2.1629	2.1552	4.1134	4.1092	1.0984	1.1011	1.0987	5.9472	5.2072	5.1525	3.7260
C5	2.5078	3.8453	1.5054	5.0082		2.9168	2.7618	4.1026	4.1050	2.1551	2.1533	5.9464	5.1891	5.1283	1.0983	1.1026	1.1017	2.5103
O6	1.4108	2.3369	2.4102	2.8437	2.9168		2.0715	3.2895	2.5610	2.6802	3.3438	3.8211	3.2903	2.4870	3.9349	2.6486	3.2620	0.9723
H7	1.1153	2.1340	2.1390	2.7150	2.7618	2.0715		2.4806	3.0369	3.0454	2.4457	3.7405	2.5426	3.0280	3.7561	3.1932	2.5565	2.3278
H8	2.1238	1.1026	2.6800	2.1629	4.1026	3.2895	2.4806		1.7709	2.9478	2.4400	2.5393	2.5116	3.0722	4.7739	4.6853	4.3627	4.0320
H9	2.1120	1.1041	2.7242	2.1552	4.1050	2.5610	3.0369	1.7709		2.4479	3.0842	2.5022	3.0781	2.5152	4.8104	4.3085	4.6805	3.4489
H10	2.1252	2.6924	1.1038	4.1134	2.1551	2.6802	3.0454	2.9478	2.4479		1.7724	4.7842	4.6834	4.3476	2.5292	2.5012	3.0810	2.9492
H11	2.1300	2.7282	1.1029	4.1092	2.1533	3.3438	2.4457	2.4400	3.0842	1.7724		4.8141	4.3037	4.6625	2.5010	3.0809	2.5332	3.5559
H12	3.4630	2.1705	4.6653	1.0984	5.9464	3.8211	3.7405	2.5393	2.5022	4.7842	4.8141		1.7760	1.7817	6.8218	6.1743	6.1538	4.7464
H13	2.7923	2.1598	4.1701	1.1011	5.1891	3.2903	2.5426	2.5116	3.0781	4.6834	4.3037	1.7760		1.7746	6.1590	5.4812	5.0991	4.0107
H14	2.7272	2.1456	4.1505	1.0987	5.1283	2.4870	3.0280	3.0722	2.5152	4.3476	4.6625	1.7817	1.7746		6.1295	5.0936	5.3064	3.3447
H15	3.4714	4.6668	2.1721	5.9472	1.0983	3.9349	3.7561	4.7739	4.8104	2.5292	2.5010	6.8218	6.1590	6.1295		1.7608	1.7746	3.5374
H16	2.8081	4.1847	2.1669	5.2072	1.1026	2.6486	3.1932	4.6853	4.3085	2.5012	3.0809	6.1743	5.4812	5.0936	1.7608		1.7828	2.0080
H17	2.7645	4.1747	2.1641	5.1525	1.1017	3.2620	2.5565	4.3627	4.6805	3.0810	2.5332	6.1538	5.0991	5.3064	1.7746	1.7828		2.7592
H18	1.9457	3.1898	2.5553	3.7260	2.5103	0.9723	2.3278	4.0320	3.4489	2.9492	3.5559	4.7464	4.0107	3.3447	3.5374	2.0080	2.7592

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	112.571	C1	C2	H8	108.329
C1	C2	H9	107.335	C1	C3	C5	112.680
C1	C3	H10	107.950	C1	C3	H11	108.368
C1	O6	H18	108.052	C2	C1	C3	112.419
C2	C1	O6	106.698	C2	C1	H7	108.385
C2	C4	H12	112.034	C2	C4	H13	111.008
C2	C4	H14	110.019	C3	C1	O6	111.312
C3	C1	H7	108.350	C3	C5	H15	112.122
C3	C5	H16	111.436	C3	C5	H17	111.269
C4	C2	H8	111.161	C4	C2	H9	110.454
C5	C3	H10	110.427	C5	C3	H11	110.335
O6	C1	H7	109.617	H8	C2	H9	106.742
H10	C3	H11	106.873	H12	C4	H13	107.703
H12	C4	H14	108.373	H13	C4	H14	107.550
H15	C5	H16	106.264	H15	C5	H17	107.537
H16	C5	H17	107.954

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.061
2	C	-0.213
3	C	-0.203
4	C	-0.357
5	C	-0.381
6	O	-0.300
7	H	0.071
8	H	0.109
9	H	0.108
10	H	0.111
11	H	0.105
12	H	0.114
13	H	0.104
14	H	0.126
15	H	0.127
16	H	0.097
17	H	0.122
18	H	0.197

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.284	-0.557	0.688	1.560
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.424	2.133	0.136
y	2.133	-40.020	0.881
z	0.136	0.881	-40.794

Traceless
	x	y	z
x	0.983	2.133	0.136
y	2.133	0.089	0.881
z	0.136	0.881	-1.072

Polar
3z²-r²	-2.145
x²-y²	0.596
xy	2.133
xz	0.136
yz	0.881

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.154	0.072	0.029
y	0.072	9.618	0.139
z	0.029	0.139	9.214

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVTZ

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: LSDA/cc-pVTZ

States and conformations

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