CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-311G**

	hartrees
Energy at 0K	-272.962752
Energy at 298.15K	-272.976066
Nuclear repulsion energy	258.740633

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	3875	3732	22.56
2	A	3129	3014	25.48
3	A	3109	2994	30.73
4	A	3104	2989	57.02
5	A	3098	2984	50.78
6	A	3074	2961	18.53
7	A	3066	2953	1.05
8	A	3036	2924	39.43
9	A	3035	2923	44.72
10	A	3028	2916	22.71
11	A	3027	2915	8.50
12	A	2950	2841	48.65
13	A	1506	1451	8.22
14	A	1504	1449	6.78
15	A	1494	1439	8.51
16	A	1490	1435	7.32
17	A	1475	1421	4.63
18	A	1464	1410	0.72
19	A	1432	1380	7.32
20	A	1406	1354	1.91
21	A	1398	1347	7.11
22	A	1393	1342	13.37
23	A	1363	1313	0.14
24	A	1327	1278	15.45
25	A	1304	1256	1.37
26	A	1280	1233	7.50
27	A	1254	1207	26.15
28	A	1171	1127	25.71
29	A	1153	1110	3.20
30	A	1097	1056	7.81
31	A	1071	1031	24.02
32	A	1039	1001	3.52
33	A	1025	987	0.84
34	A	978	942	53.55
35	A	937	902	10.07
36	A	863	831	4.53
37	A	780	751	1.72
38	A	768	739	0.25
39	A	495	477	3.30
40	A	475	457	8.33
41	A	395	380	2.49
42	A	306	295	3.43
43	A	274	264	76.79
44	A	233	224	41.36
45	A	214	206	2.47
46	A	187	180	0.42
47	A	106	103	1.92
48	A	92	88	0.04

Unscaled Zero Point Vibrational Energy (zpe) 36138.3 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 34804.8 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 B3PW91/6-311G**

A	B	C
0.24835	0.06321	0.05497

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

Geometric Data calculated at B3PW91/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	0.025	0.213
C2	-1.277	-0.677	-0.252
C3	1.257	-0.721	-0.210
C4	-2.556	-0.021	0.256
C5	2.548	-0.037	0.230
O6	-0.044	1.343	-0.332
H7	-0.028	0.085	1.316
H8	-1.233	-1.723	0.072
H9	-1.272	-0.685	-1.349
H10	1.246	-0.825	-1.301
H11	1.217	-1.734	0.208
H12	-3.443	-0.530	-0.132
H13	-2.608	-0.050	1.350
H14	-2.598	1.025	-0.054
H15	3.425	-0.623	-0.055
H16	2.658	0.947	-0.236
H17	2.580	0.095	1.318
H18	0.643	1.859	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		1.5224	1.5293	2.5475	2.5578	1.4263	1.1042	2.1386	2.1308	2.1430	2.1444	3.4953	2.8374	2.7878	3.5052	2.8579	2.8158	1.9498
C2	1.5224		2.5349	1.5245	3.9081	2.3676	2.1451	1.0961	1.0967	2.7366	2.7482	2.1740	2.1750	2.1633	4.7067	4.2576	4.2355	3.1997
C3	1.5293	2.5349		3.9045	1.5256	2.4425	2.1509	2.6987	2.7738	1.0963	1.0966	4.7043	4.2214	4.2344	2.1757	2.1788	2.1793	2.6689
C4	2.5475	1.5245	3.9045		5.1038	2.9178	2.7436	2.1638	2.1602	4.1865	4.1443	1.0936	1.0952	1.0918	6.0193	5.3262	5.2458	3.7140
C5	2.5578	3.9081	1.5256	5.1038		2.9898	2.7973	4.1426	4.1839	2.1589	2.1561	6.0217	5.2759	5.2617	1.0931	1.0947	1.0958	2.6907
O6	1.4263	2.3676	2.4425	2.9178	2.9898		2.0731	3.3128	2.5796	2.7024	3.3687	3.8853	3.3675	2.5880	3.9972	2.7331	3.3415	0.9596
H7	1.1042	2.1451	2.1509	2.7436	2.7973	2.0731		2.5037	3.0402	3.0493	2.4664	3.7601	2.5843	3.0606	3.7817	3.2194	2.6075	2.2558
H8	2.1386	1.0961	2.6987	2.1638	4.1426	3.3128	2.5037		1.7599	2.9728	2.4541	2.5199	2.5146	3.0710	4.7876	4.7294	4.4040	4.0435
H9	2.1308	1.0967	2.7738	2.1602	4.1839	2.5796	3.0402	1.7599		2.5223	3.1179	2.4937	3.0776	2.5219	4.8722	4.3991	4.7495	3.4963
H10	2.1430	2.7366	1.0963	4.1865	2.1589	2.7024	3.0493	2.9728	2.5223		1.7623	4.8416	4.7415	4.4443	2.5181	2.5041	3.0796	3.0844
H11	2.1444	2.7482	1.0966	4.1443	2.1561	3.3687	2.4664	2.4541	3.1179	1.7623		4.8254	4.3326	4.7154	2.4851	3.0759	2.5359	3.6398
H12	3.4953	2.1740	4.7043	1.0936	6.0217	3.8853	3.7601	2.5199	2.4937	4.8416	4.8254		1.7668	1.7712	6.8689	6.2783	6.2263	4.7383
H13	2.8374	2.1750	4.2214	1.0952	5.2759	3.3675	2.5843	2.5146	3.0776	4.7415	4.3326	1.7668		1.7683	6.2210	5.5895	5.1902	3.9736
H14	2.7878	2.1633	4.2344	1.0918	5.2617	2.5880	3.0606	3.0710	2.5219	4.4443	4.7154	1.7712	1.7683		6.2442	5.2598	5.4366	3.3498
H15	3.5052	4.7067	2.1757	6.0193	1.0931	3.9972	3.7817	4.7876	4.8722	2.5181	2.4851	6.8689	6.2210	6.2442		1.7570	1.7649	3.7311
H16	2.8579	4.2576	2.1788	5.3262	1.0947	2.7331	3.2194	4.7294	4.3991	2.5041	3.0759	6.2783	5.5895	5.2598	1.7570		1.7737	2.2361
H17	2.8158	4.2355	2.1793	5.2458	1.0958	3.3415	2.6075	4.4040	4.7495	3.0796	2.5359	6.2263	5.1902	5.4366	1.7649	1.7737		2.8912
H18	1.9498	3.1997	2.6689	3.7140	2.6907	0.9596	2.2558	4.0435	3.4963	3.0844	3.6398	4.7383	3.9736	3.3498	3.7311	2.2361	2.8912

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	113.459	C1	C2	H8	108.417
C1	C2	H9	107.783	C1	C3	C5	113.707
C1	C3	H10	108.279	C1	C3	H11	108.370
C1	O6	H18	108.013	C2	C1	C3	112.331
C2	C1	O6	106.772	C2	C1	H7	108.453
C2	C4	H12	111.207	C2	C4	H13	111.188
C2	C4	H14	110.464	C3	C1	O6	111.415
C3	C1	H7	108.442	C3	C5	H15	111.300
C3	C5	H16	111.441	C3	C5	H17	111.421
C4	C2	H8	110.246	C4	C2	H9	109.928
C5	C3	H10	109.770	C5	C3	H11	109.531
O6	C1	H7	109.357	H8	C2	H9	106.758
H10	C3	H11	106.953	H12	C4	H13	107.650
H12	C4	H14	108.294	H13	C4	H14	107.906
H15	C5	H16	106.852	H15	C5	H17	107.474
H16	C5	H17	108.136

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.009
2	C	-0.248
3	C	-0.225
4	C	-0.328
5	C	-0.359
6	O	-0.400
7	H	0.109
8	H	0.118
9	H	0.129
10	H	0.126
11	H	0.119
12	H	0.117
13	H	0.109
14	H	0.138
15	H	0.130
16	H	0.112
17	H	0.118
18	H	0.242

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

	x	y	z	Total
	1.104	-0.479	0.963	1.541
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.493	2.066	0.247
y	2.066	-39.158	1.499
z	0.247	1.499	-40.148

Traceless
	x	y	z
x	0.160	2.066	0.247
y	2.066	0.663	1.499
z	0.247	1.499	-0.823

Polar
3z²-r²	-1.645
x²-y²	-0.335
xy	2.066
xz	0.247
yz	1.499

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

	x	y	z
x	10.889	0.116	0.054
y	0.116	8.761	0.147
z	0.054	0.147	8.345

<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: 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 (3-Pentanol)

using model chemistry: B3PW91/6-311G**

States and conformations

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