CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31+G**

	hartrees
Energy at 0K	-272.859520
Energy at 298.15K	-272.872692
Nuclear repulsion energy	251.278889

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 BLYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3663	3644	6.55
2	A	3034	3018	33.29
3	A	3022	3006	50.01
4	A	3020	3004	72.16
5	A	3014	2998	32.36
6	A	2995	2979	28.95
7	A	2967	2951	6.60
8	A	2957	2941	47.68
9	A	2954	2938	30.89
10	A	2951	2935	38.59
11	A	2938	2922	14.20
12	A	2887	2871	49.18
13	A	1478	1470	6.68
14	A	1469	1461	7.25
15	A	1466	1458	3.58
16	A	1464	1456	4.19
17	A	1461	1453	2.94
18	A	1450	1442	0.58
19	A	1381	1373	2.40
20	A	1373	1366	14.84
21	A	1369	1362	14.89
22	A	1348	1341	9.32
23	A	1327	1320	6.10
24	A	1291	1284	0.77
25	A	1274	1267	8.25
26	A	1244	1238	5.49
27	A	1207	1201	19.84
28	A	1149	1143	11.28
29	A	1096	1090	17.12
30	A	1056	1050	44.30
31	A	1033	1028	4.46
32	A	990	985	3.40
33	A	977	972	6.18
34	A	916	911	17.72
35	A	873	868	39.89
36	A	855	851	0.33
37	A	805	801	0.73
38	A	732	728	2.22
39	A	476	473	7.39
40	A	435	433	1.67
41	A	396	394	9.31
42	A	311	309	1.90
43	A	279	277	115.73
44	A	254	253	0.08
45	A	238	237	0.39
46	A	178	177	1.63
47	A	109	108	0.03
48	A	76	76	0.58

Unscaled Zero Point Vibrational Energy (zpe) 35117.5 cm^-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 34931.4 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 BLYP/6-31+G**

A	B	C
0.22722	0.05597	0.04831

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

Geometric Data calculated at BLYP/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.564	1.306	0.211
H2	-0.898	2.122	-0.115
H3	-2.577	1.544	-0.161
H4	-1.595	1.296	1.313
O5	-2.002	-1.120	0.077
H6	-2.904	-0.868	-0.200
C7	-1.088	-0.057	-0.327
H8	-1.056	-0.017	-1.437
C9	0.301	-0.488	0.187
H10	0.282	-0.486	1.293
C11	2.852	-0.147	0.153
H12	3.674	0.484	-0.225
H13	2.915	-0.154	1.255
H14	3.031	-1.178	-0.197
C15	1.478	0.375	-0.324
H16	1.462	0.399	-1.430
H17	1.354	1.421	0.010
H18	0.454	-1.537	-0.122

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.1026	1.1043	1.1027	2.4687	2.5865	1.5409	2.1731	2.5877	2.7915	4.6499	5.3201	4.8261	5.2396	3.2263	3.5595	2.9278	3.5024
H2	1.1026		1.7761	1.7912	3.4298	3.6015	2.1972	2.5190	2.8874	3.1901	4.3912	4.8574	4.6474	5.1313	2.9563	3.2035	2.3620	3.9004
H3	1.1043	1.7761		1.7879	2.7352	2.4340	2.1923	2.5248	3.5393	3.7955	5.6948	6.3400	5.9204	6.2334	4.2230	4.3849	3.9366	4.3217
H4	1.1027	1.7912	1.7879		2.7436	2.9466	2.1859	3.0943	2.8360	2.5885	4.8176	5.5489	4.7385	5.4592	3.6019	4.2039	3.2272	3.7794
O5	2.4687	3.4298	2.7352	2.7436		0.9772	1.4591	2.0982	2.3901	2.6637	4.9514	5.9056	5.1477	5.0408	3.8086	4.0711	4.2099	2.4991
H6	2.5865	3.6015	2.4340	2.9466	0.9772		1.9935	2.3811	3.2505	3.5393	5.8126	6.7157	6.0412	5.9436	4.5571	4.7096	4.8393	3.4254
C7	1.5409	2.1972	2.1923	2.1859	1.4591	1.9935		1.1105	1.5421	2.1648	3.9705	4.7933	4.3057	4.2707	2.6020	2.8148	2.8743	2.1471
H8	2.1731	2.5190	2.5248	3.0943	2.0982	2.3811	1.1105		2.1680	3.0761	4.2217	4.9084	4.7999	4.4262	2.7955	2.5520	3.1577	2.5139
C9	2.5877	2.8874	3.5393	2.8360	2.3901	3.2505	1.5421	2.1680		1.1058	2.5748	3.5346	2.8441	2.8425	1.5468	2.1796	2.1875	1.1045
H10	2.7915	3.1901	3.7955	2.5885	2.6637	3.5393	2.1648	3.0761	1.1058		2.8322	3.8407	2.6546	3.2026	2.1880	3.0968	2.5365	1.7708
C11	4.6499	4.3912	5.6948	4.8176	4.9514	5.8126	3.9705	4.2217	2.5748	2.8322		1.1026	1.1035	1.1034	1.5455	2.1770	2.1732	2.7857
H12	5.3201	4.8574	6.3400	5.5489	5.9056	6.7157	4.7933	4.9084	3.5346	3.8407	1.1026		1.7814	1.7818	2.2006	2.5205	2.5126	3.8027
H13	4.8261	4.6474	5.9204	4.7385	5.1477	6.0412	4.3057	4.7999	2.8441	2.6546	1.1035	1.7814		1.7803	2.1998	3.1031	2.5434	3.1410
H14	5.2396	5.1313	6.2334	5.4592	5.0408	5.9436	4.2707	4.4262	2.8425	3.2026	1.1034	1.7818	1.7803		2.1998	2.5437	3.0996	2.6030
C15	3.2263	2.9563	4.2230	3.6019	3.8086	4.5571	2.6020	2.7955	1.5468	2.1880	1.5455	2.2006	2.1998	2.1998		1.1064	1.1049	2.1782
H16	3.5595	3.2035	4.3849	4.2039	4.0711	4.7096	2.8148	2.5520	2.1796	3.0968	2.1770	2.5205	3.1031	2.5437	1.1064		1.7688	2.5444
H17	2.9278	2.3620	3.9366	3.2272	4.2099	4.8393	2.8743	3.1577	2.1875	2.5365	2.1732	2.5126	2.5434	3.0996	1.1049	1.7688		3.0945
H18	3.5024	3.9004	4.3217	3.7794	2.4991	3.4254	2.1471	2.5139	1.1045	1.7708	2.7857	3.8027	3.1410	2.6030	2.1782	2.5444	3.0945

picture of 2-Pentanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	O5	110.721	C1	C7	H8	109.014
C1	C7	C9	114.140	H2	C1	H3	107.189
H2	C1	H4	108.626	H2	C1	C7	111.359
H3	C1	H4	108.213	H3	C1	C7	110.873
H4	C1	C7	110.458	O5	C7	H8	108.724
O5	C7	C9	105.538	H6	O5	C7	108.191
C7	C9	H10	108.556	C7	C9	C15	114.785
C7	C9	H18	107.281	H8	C7	C9	108.538
C9	C15	C11	112.741	C9	C15	H16	109.344
C9	C15	H17	110.050	H10	C9	C15	110.033
H10	C9	H18	106.485	C11	C15	H16	109.234
C11	C15	H17	109.023	H12	C11	H13	107.703
H12	C11	H14	107.745	H12	C11	C15	111.302
H13	C11	H14	107.540	H13	C11	C15	111.185
H14	C11	C15	111.185	C15	C9	H18	109.349
H16	C15	H17	106.237

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.572
2	H	0.145
3	H	0.132
4	H	0.157
5	O	-0.505
6	H	0.324
7	C	0.345
8	H	0.110
9	C	-0.416
10	H	0.137
11	C	-0.633
12	H	0.141
13	H	0.146
14	H	0.146
15	C	-0.066
16	H	0.132
17	H	0.130
18	H	0.146

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

	x	y	z	Total
	-0.209	1.534	-0.786	1.736
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.411	-2.213	1.861
y	-2.213	-44.002	0.886
z	1.861	0.886	-41.149

Traceless
	x	y	z
x	5.165	-2.213	1.861
y	-2.213	-4.723	0.886
z	1.861	0.886	-0.442

Polar
3z²-r²	-0.885
x²-y²	6.592
xy	-2.213
xz	1.861
yz	0.886

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	246.437
(<r²>)^1/2	15.698

All results from a given calculation for C₅H₁₂O (2-Pentanol)

using model chemistry: BLYP/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 (2-Pentanol)

using model chemistry: BLYP/6-31+G**

States and conformations

All results from a given calculation for C₅H₁₂O (2-Pentanol)