CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-272.936145
Energy at 298.15K	-272.949487
Nuclear repulsion energy	244.638648

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3825	3683	9.58
2	A'	3105	2989	47.06
3	A'	3039	2926	64.54
4	A'	3031	2918	41.19
5	A'	3024	2912	25.83
6	A'	3009	2897	19.61
7	A'	2969	2858	61.63
8	A'	1538	1481	3.44
9	A'	1521	1464	9.48
10	A'	1511	1454	1.17
11	A'	1498	1443	0.73
12	A'	1495	1440	0.00
13	A'	1474	1419	3.91
14	A'	1419	1366	5.26
15	A'	1412	1360	0.26
16	A'	1364	1313	12.29
17	A'	1303	1255	38.04
18	A'	1245	1198	25.93
19	A'	1133	1090	3.33
20	A'	1086	1045	89.87
21	A'	1085	1045	0.23
22	A'	1053	1013	2.88
23	A'	1015	977	14.62
24	A'	907	873	4.17
25	A'	497	478	13.15
26	A'	364	350	0.07
27	A'	314	302	5.17
28	A'	134	129	1.72
29	A"	3100	2984	92.40
30	A"	3085	2970	57.29
31	A"	3059	2945	10.24
32	A"	3033	2920	3.54
33	A"	2996	2885	58.23
34	A"	1513	1456	9.72
35	A"	1347	1297	0.67
36	A"	1334	1284	0.76
37	A"	1309	1260	0.01
38	A"	1244	1197	0.53
39	A"	1193	1148	1.23
40	A"	996	959	1.58
41	A"	866	834	0.02
42	A"	776	747	0.32
43	A"	736	708	4.15
44	A"	301	289	138.99
45	A"	246	237	0.36
46	A"	151	146	1.42
47	A"	98	94	4.48
48	A"	76	73	1.32

Unscaled Zero Point Vibrational Energy (zpe) 36412.5 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 35054.4 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 B3PW91/6-311G*

A	B	C
0.52966	0.03813	0.03678

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.300	-2.797	0.000
H2	2.185	-3.172	0.000
C3	1.413	-1.383	0.000
H4	1.963	-1.033	0.888
H5	1.963	-1.033	-0.888
C6	0.015	-0.801	0.000
H7	-0.518	-1.185	-0.878
H8	-0.518	-1.185	0.878
C9	0.000	0.725	0.000
H10	0.547	1.099	0.876
H11	0.547	1.099	-0.876
C12	-1.408	1.316	0.000
H13	-1.956	0.944	0.875
H14	-1.956	0.944	-0.875
C15	-1.419	2.840	0.000
H16	-0.910	3.242	0.882
H17	-0.910	3.242	-0.882
H18	-2.439	3.236	0.000

Atom - Atom Distances (Å)

	O1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	H17	H18
O1		0.9611	1.4182	2.0834	2.0834	2.3743	2.5834	2.5834	3.7541	4.0634	4.0634	4.9241	5.0359	5.0359	6.2585	6.4912	6.4912	7.0975
H2	0.9611		1.9484	2.3270	2.3270	3.2146	3.4676	3.4676	4.4677	4.6573	4.6573	5.7488	5.9036	5.9036	7.0096	7.1765	7.1765	7.9020
C3	1.4182	1.9484		1.1018	1.1018	1.5144	2.1301	2.1301	2.5376	2.7708	2.7708	3.9039	4.1867	4.1867	5.0847	5.2506	5.2506	6.0142
H4	2.0834	2.3270	1.1018		1.7752	2.1536	3.0489	2.4860	2.7803	2.5588	3.1079	4.2032	4.3892	4.7299	5.2177	5.1507	5.4463	6.1956
H5	2.0834	2.3270	1.1018	1.7752		2.1536	2.4860	3.0489	2.7803	3.1079	2.5588	4.2032	4.7299	4.3892	5.2177	5.4463	5.1507	6.1956
C6	2.3743	3.2146	1.5144	2.1536	2.1536		1.0964	1.0964	1.5255	2.1585	2.1585	2.5500	2.7735	2.7735	3.9128	4.2401	4.2401	4.7237
H7	2.5834	3.4676	2.1301	3.0489	2.4860	1.0964		1.7553	2.1649	3.0705	2.5202	2.7957	3.1100	2.5690	4.2171	4.7805	4.4447	4.8995
H8	2.5834	3.4676	2.1301	2.4860	3.0489	1.0964	1.7553		2.1649	2.5202	3.0705	2.7957	2.5690	3.1100	4.2171	4.4447	4.7805	4.8995
C9	3.7541	4.4677	2.5376	2.7803	2.7803	1.5255	2.1649	2.1649		1.0988	1.0988	1.5270	2.1539	2.1539	2.5471	2.8185	2.8185	3.5005
H10	4.0634	4.6573	2.7708	2.5588	3.1079	2.1585	3.0705	2.5202	1.0988		1.7527	2.1537	2.5080	3.0591	2.7688	2.5920	3.1323	3.7752
H11	4.0634	4.6573	2.7708	3.1079	2.5588	2.1585	2.5202	3.0705	1.0988	1.7527		2.1537	3.0591	2.5080	2.7688	3.1323	2.5920	3.7752
C12	4.9241	5.7488	3.9039	4.2032	4.2032	2.5500	2.7957	2.7957	1.5270	2.1537	2.1537		1.0974	1.0974	1.5245	2.1768	2.1768	2.1795
H13	5.0359	5.9036	4.1867	4.3892	4.7299	2.7735	3.1100	2.5690	2.1539	2.5080	3.0591	1.0974		1.7504	2.1563	2.5251	3.0765	2.5005
H14	5.0359	5.9036	4.1867	4.7299	4.3892	2.7735	2.5690	3.1100	2.1539	3.0591	2.5080	1.0974	1.7504		2.1563	3.0765	2.5251	2.5005
C15	6.2585	7.0096	5.0847	5.2177	5.2177	3.9128	4.2171	4.2171	2.5471	2.7688	2.7688	1.5245	2.1563	2.1563		1.0951	1.0951	1.0939
H16	6.4912	7.1765	5.2506	5.1507	5.4463	4.2401	4.7805	4.4447	2.8185	2.5920	3.1323	2.1768	2.5251	3.0765	1.0951		1.7646	1.7650
H17	6.4912	7.1765	5.2506	5.4463	5.1507	4.2401	4.4447	4.7805	2.8185	3.1323	2.5920	2.1768	3.0765	2.5251	1.0951	1.7646		1.7650
H18	7.0975	7.9020	6.0142	6.1956	6.1956	4.7237	4.8995	4.8995	3.5005	3.7752	3.7752	2.1795	2.5005	2.5005	1.0939	1.7650	1.7650

picture of 1-Pentanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	110.914	O1	C3	H5	110.914
O1	C3	C6	108.074	H2	O1	C3	108.422
C3	C6	H7	108.279	C3	C6	H8	108.279
C3	C6	C9	113.182	H4	C3	H5	107.342
H4	C3	C6	109.799	H5	C3	C6	109.799
C6	C9	H10	109.602	C6	C9	H11	109.602
C6	C9	C12	113.315	H7	C6	H8	106.350
H7	C6	C9	110.246	H8	C6	C9	110.246
C9	C12	H13	109.225	C9	C12	H14	109.225
C9	C12	C15	113.175	H10	C9	H11	105.797
H10	C9	C12	109.125	H11	C9	C12	109.125
C12	C15	H16	111.341	C12	C15	H17	111.341
C12	C15	H18	111.628	H13	C12	H14	105.785
H13	C12	C15	109.582	H14	C12	C15	109.582
H16	C15	H17	107.356	H16	C15	H18	107.476
H17	C15	H18	107.476

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.577
2	H	0.389
3	C	-0.172
4	H	0.187
5	H	0.187
6	C	-0.454
7	H	0.224
8	H	0.224
9	C	-0.434
10	H	0.209
11	H	0.209
12	C	-0.428
13	H	0.215
14	H	0.215
15	C	-0.650
16	H	0.216
17	H	0.216
18	H	0.222

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

	x	y	z	Total
	1.396	0.703	0.000	1.563
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.569	-4.387	0.000
y	-4.387	-43.317	0.000
z	0.000	0.000	-39.599

Traceless
	x	y	z
x	6.889	-4.387	0.000
y	-4.387	-6.233	0.000
z	0.000	0.000	-0.656

Polar
3z²-r²	-1.312
x²-y²	8.748
xy	-4.387
xz	0.000
yz	0.000

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>	301.085
(<r²>)^1/2	17.352

All results from a given calculation for C₅H₁₂O (1-Pentanol)

using model chemistry: B3PW91/6-311G*

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 (1-Pentanol)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₅H₁₂O (1-Pentanol)