CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G

	hartrees
Energy at 0K	-272.811181
Energy at 298.15K	-272.824647
Nuclear repulsion energy	253.230943

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 B3PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3669	3514	1.93
2	A	3151	3018	29.00
3	A	3135	3002	46.90
4	A	3132	3000	67.73
5	A	3127	2995	28.54
6	A	3109	2978	24.62
7	A	3071	2941	7.79
8	A	3054	2925	40.80
9	A	3048	2919	19.01
10	A	3047	2918	35.84
11	A	3032	2904	22.09
12	A	2989	2863	51.60
13	A	1553	1487	11.30
14	A	1543	1478	7.71
15	A	1541	1476	4.28
16	A	1540	1475	6.69
17	A	1538	1473	2.49
18	A	1527	1463	1.20
19	A	1458	1397	4.53
20	A	1450	1389	7.73
21	A	1441	1380	24.58
22	A	1415	1355	9.49
23	A	1394	1335	4.67
24	A	1351	1293	0.85
25	A	1341	1285	7.33
26	A	1308	1253	6.30
27	A	1268	1214	16.92
28	A	1215	1163	16.28
29	A	1159	1110	19.15
30	A	1120	1072	27.44
31	A	1107	1060	29.37
32	A	1058	1013	2.29
33	A	1034	990	4.21
34	A	975	934	10.11
35	A	923	884	44.40
36	A	906	868	1.11
37	A	855	819	0.71
38	A	772	739	4.57
39	A	491	470	10.22
40	A	453	434	0.56
41	A	408	391	11.74
42	A	324	310	4.37
43	A	306	293	157.02
44	A	263	252	0.23
45	A	243	232	0.19
46	A	184	177	2.42
47	A	113	108	0.02
48	A	80	76	0.80

Unscaled Zero Point Vibrational Energy (zpe) 36609.4 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 35060.8 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 B3PW91/6-31G

A	B	C
0.23009	0.05713	0.04924

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

Geometric Data calculated at B3PW91/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.538	1.299	0.211
H2	-0.865	2.109	-0.092
H3	-2.539	1.549	-0.163
H4	-1.578	1.266	1.305
O5	-1.989	-1.107	0.082
H6	-2.899	-0.886	-0.197
C7	-1.073	-0.050	-0.334
H8	-1.044	-0.007	-1.436
C9	0.296	-0.489	0.178
H10	0.269	-0.501	1.276
C11	2.823	-0.154	0.151
H12	3.643	0.478	-0.208
H13	2.879	-0.186	1.246
H14	2.995	-1.172	-0.220
C15	1.463	0.378	-0.314
H16	1.445	0.424	-1.413
H17	1.339	1.411	0.040
H18	0.447	-1.528	-0.143

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	C9	H10	C11	H12	H13	H14	C15	H16	H17	H18
C1		1.0953	1.0977	1.0955	2.4515	2.6062	1.5267	2.1593	2.5612	2.7637	4.5964	5.2621	4.7731	5.1801	3.1821	3.5072	2.8839	3.4718
H2	1.0953		1.7666	1.7798	3.4112	3.6216	2.1819	2.5136	2.8581	3.1571	4.3335	4.7956	4.5907	5.0674	2.9095	3.1502	2.3159	3.8664
H3	1.0977	1.7666		1.7773	2.7233	2.4615	2.1758	2.5060	3.5083	3.7627	5.6345	6.2746	5.8609	6.1670	4.1725	4.3250	3.8860	4.2876
H4	1.0955	1.7798	1.7773		2.7018	2.9383	2.1615	3.0695	2.8039	2.5559	4.7654	5.4922	4.6874	5.4014	3.5572	4.1516	3.1822	3.7418
O5	2.4515	3.4112	2.7233	2.7018		0.9764	1.4598	2.0996	2.3700	2.6259	4.9061	5.8584	5.0895	4.9940	3.7787	4.0468	4.1737	2.4826
H6	2.6062	3.6216	2.4615	2.9383	0.9764		2.0129	2.3977	3.2416	3.5147	5.7786	6.6825	5.9960	5.9008	4.5424	4.6976	4.8260	3.4072
C7	1.5267	2.1819	2.1758	2.1615	1.4598	2.0129		1.1037	1.5264	2.1441	3.9272	4.7472	4.2582	4.2215	2.5716	2.7806	2.8444	2.1288
H8	2.1593	2.5136	2.5060	3.0695	2.0996	2.3977	1.1037		2.1526	3.0539	4.1825	4.8697	4.7557	4.3760	2.7734	2.5265	3.1416	2.4917
C9	2.5612	2.8581	3.5083	2.8039	2.3700	3.2416	1.5264	2.1526		1.0989	2.5485	3.5046	2.8109	2.8119	1.5338	2.1643	2.1710	1.0978
H10	2.7637	3.1571	3.7627	2.5559	2.6259	3.5147	2.1441	3.0539	1.0989		2.8120	3.8138	2.6288	3.1811	2.1739	3.0778	2.5153	1.7606
C11	4.5964	4.3335	5.6345	4.7654	4.9061	5.7786	3.9272	4.1825	2.5485	2.8120		1.0959	1.0969	1.0968	1.5325	2.1631	2.1590	2.7601
H12	5.2621	4.7956	6.2746	5.4922	5.8584	6.6825	4.7472	4.8697	3.5046	3.8138	1.0959		1.7718	1.7721	2.1853	2.5073	2.4981	3.7738
H13	4.7731	4.5907	5.8609	4.6874	5.0895	5.9960	4.2582	4.7557	2.8109	2.6288	1.0969	1.7718		1.7701	2.1812	3.0822	2.5250	3.1052
H14	5.1801	5.0674	6.1670	5.4014	4.9940	5.9008	4.2215	4.3760	2.8119	3.1811	1.0968	1.7721	1.7701		2.1810	2.5242	3.0786	2.5740
C15	3.1821	2.9095	4.1725	3.5572	3.7787	4.5424	2.5716	2.7734	1.5338	2.1739	1.5325	2.1853	2.1812	2.1810		1.1004	1.0990	2.1661
H16	3.5072	3.1502	4.3250	4.1516	4.0468	4.6976	2.7806	2.5265	2.1643	3.0778	2.1631	2.5073	3.0822	2.5242	1.1004		1.7599	2.5339
H17	2.8839	2.3159	3.8860	3.1822	4.1737	4.8260	2.8444	3.1416	2.1710	2.5153	2.1590	2.4981	2.5250	3.0786	1.0990	1.7599		3.0763
H18	3.4718	3.8664	4.2876	3.7418	2.4826	3.4072	2.1288	2.4917	1.0978	1.7606	2.7601	3.7738	3.1052	2.5740	2.1661	2.5339	3.0763

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	110.324	C1	C7	H8	109.297
C1	C7	C9	114.049	H2	C1	H3	107.330
H2	C1	H4	108.659	H2	C1	C7	111.585
H3	C1	H4	108.261	H3	C1	C7	110.949
H4	C1	C7	109.946	O5	C7	H8	109.187
O5	C7	C9	105.037	H6	O5	C7	109.838
C7	C9	H10	108.409	C7	C9	C15	114.350
C7	C9	H18	107.303	H8	C7	C9	108.796
C9	C15	C11	112.428	C9	C15	H16	109.391
C9	C15	H17	109.998	H10	C9	C15	110.229
H10	C9	H18	106.539	C11	C15	H16	109.384
C11	C15	H17	109.152	H12	C11	H13	107.806
H12	C11	H14	107.840	H12	C11	C15	111.405
H13	C11	H14	107.590	H13	C11	C15	111.020
H14	C11	C15	111.013	C15	C9	H18	109.684
H16	C15	H17	106.299

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.488
2	H	0.163
3	H	0.148
4	H	0.175
5	O	-0.625
6	H	0.363
7	C	0.066
8	H	0.143
9	C	-0.271
10	H	0.160
11	C	-0.476
12	H	0.156
13	H	0.159
14	H	0.160
15	C	-0.313
16	H	0.152
17	H	0.154
18	H	0.173

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

	x	y	z	Total
	-0.380	1.611	-0.855	1.862
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.880	-2.253	2.054
y	-2.253	-42.400	0.949
z	2.054	0.949	-39.449

Traceless
	x	y	z
x	6.044	-2.253	2.054
y	-2.253	-5.235	0.949
z	2.054	0.949	-0.809

Polar
3z²-r²	-1.618
x²-y²	7.520
xy	-2.253
xz	2.054
yz	0.949

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>	241.128
(<r²>)^1/2	15.528

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

using model chemistry: B3PW91/6-31G

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: B3PW91/6-31G

States and conformations

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