CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/cc-pVTZ

	hartrees
Energy at 0K	-273.020193
Energy at 298.15K	-273.033538
Nuclear repulsion energy	259.526346

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 mPW1PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3892	3733	23.14
2	A	3141	3013	23.52
3	A	3123	2995	28.53
4	A	3118	2991	48.89
5	A	3112	2985	47.89
6	A	3088	2962	15.33
7	A	3080	2955	0.68
8	A	3052	2927	43.03
9	A	3050	2926	36.29
10	A	3044	2920	16.17
11	A	3042	2918	11.42
12	A	2965	2844	44.42
13	A	1512	1450	7.43
14	A	1509	1447	6.54
15	A	1499	1438	7.83
16	A	1496	1435	6.48
17	A	1482	1421	3.95
18	A	1471	1411	0.47
19	A	1439	1381	9.67
20	A	1414	1356	2.06
21	A	1407	1350	5.03
22	A	1398	1341	11.77
23	A	1372	1316	0.19
24	A	1331	1277	14.78
25	A	1314	1260	1.40
26	A	1287	1234	6.92
27	A	1258	1207	28.30
28	A	1182	1133	27.28
29	A	1163	1115	3.65
30	A	1102	1057	5.95
31	A	1079	1035	24.59
32	A	1045	1002	3.25
33	A	1031	989	1.04
34	A	987	947	50.94
35	A	942	903	9.47
36	A	866	831	4.00
37	A	783	751	1.57
38	A	770	739	0.25
39	A	496	476	3.18
40	A	477	457	7.26
41	A	397	381	1.48
42	A	307	295	4.99
43	A	268	257	63.63
44	A	234	225	45.27
45	A	211	202	2.07
46	A	188	180	0.04
47	A	109	105	1.40
48	A	94	90	0.18

Unscaled Zero Point Vibrational Energy (zpe) 36311.5 cm^-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 34830.0 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 mPW1PW91/cc-pVTZ

A	B	C
0.24854	0.06362	0.05533

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

Geometric Data calculated at mPW1PW91/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	0.031	0.207
C2	-1.271	-0.671	-0.256
C3	1.251	-0.710	-0.222
C4	-2.547	-0.030	0.263
C5	2.539	-0.049	0.242
O6	-0.048	1.348	-0.327
H7	-0.024	0.085	1.306
H8	-1.218	-1.715	0.061
H9	-1.272	-0.674	-1.350
H10	1.246	-0.793	-1.312
H11	1.200	-1.728	0.173
H12	-3.429	-0.550	-0.111
H13	-2.585	-0.058	1.354
H14	-2.609	1.011	-0.047
H15	3.411	-0.634	-0.050
H16	2.664	0.943	-0.197
H17	2.562	0.056	1.329
H18	0.665	1.855	0.061

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5173	1.5232	2.5399	2.5487	1.4212	1.1007	2.1297	2.1253	2.1357	2.1348	3.4843	2.8219	2.7906	3.4928	2.8521	2.8051	1.9495
C2	1.5173		2.5225	1.5194	3.8923	2.3619	2.1378	1.0926	1.0933	2.7326	2.7218	2.1664	2.1670	2.1598	4.6865	4.2533	4.2115	3.1988
C3	1.5232	2.5225		3.8887	1.5202	2.4356	2.1432	2.6809	2.7636	1.0930	1.0932	4.6841	4.1983	4.2300	2.1681	2.1745	2.1712	2.6463
C4	2.5399	1.5194	3.8887		5.0858	2.9147	2.7331	2.1554	2.1542	4.1776	4.1148	1.0902	1.0918	1.0887	5.9964	5.3208	5.2201	3.7302
C5	2.5487	3.8923	1.5202	5.0858		2.9939	2.7776	4.1138	4.1769	2.1538	2.1483	5.9993	5.2432	5.2637	1.0899	1.0917	1.0922	2.6771
O6	1.4212	2.3619	2.4356	2.9147	2.9939		2.0645	3.3022	2.5755	2.6881	3.3567	3.8838	3.3528	2.5986	3.9956	2.7445	3.3498	0.9573
H7	1.1007	2.1378	2.1432	2.7331	2.7776	2.0645		2.4939	3.0313	3.0396	2.4635	3.7433	2.5662	3.0616	3.7615	3.1963	2.5860	2.2705
H8	2.1297	1.0926	2.6809	2.1554	4.1138	3.3022	2.4939		1.7542	2.9685	2.4210	2.5052	2.5075	3.0629	4.7548	4.7119	4.3634	4.0367
H9	2.1253	1.0933	2.7636	2.1542	4.1769	2.5755	3.0313	1.7542		2.5215	3.0890	2.4903	3.0681	2.5150	4.8601	4.4083	4.7340	3.4844
H10	2.1357	2.7326	1.0930	4.1776	2.1538	2.6881	3.0396	2.9685	2.5215		1.7560	4.8334	4.7254	4.4406	2.5108	2.5028	3.0706	3.0388
H11	2.1348	2.7218	1.0932	4.1148	2.1483	3.3567	2.4635	2.4210	3.0890	1.7560		4.7854	4.3027	4.6970	2.4763	3.0678	2.5249	3.6242
H12	3.4843	2.1664	4.6841	1.0902	5.9993	3.8838	3.7433	2.5052	2.4903	4.8334	4.7854		1.7612	1.7650	6.8407	6.2737	6.1920	4.7518
H13	2.8219	2.1670	4.1983	1.0918	5.2432	3.3528	2.5662	2.5075	3.0681	4.7254	4.3027	1.7612		1.7623	6.1849	5.5640	5.1489	3.9868
H14	2.7906	2.1598	4.2300	1.0887	5.2637	2.5986	3.0616	3.0629	2.5150	4.4406	4.6970	1.7650	1.7623		6.2405	5.2753	5.4357	3.3830
H15	3.4928	4.6865	2.1681	5.9964	1.0899	3.9956	3.7615	4.7548	4.8601	2.5108	2.4763	6.8407	6.1849	6.2405		1.7510	1.7597	3.7074
H16	2.8521	4.2533	2.1745	5.3208	1.0917	2.7445	3.1963	4.7119	4.4083	2.5028	3.0678	6.2737	5.5640	5.2753	1.7510		1.7676	2.2119
H17	2.8051	4.2115	2.1712	5.2201	1.0922	3.3498	2.5860	4.3634	4.7340	3.0706	2.5249	6.1920	5.1489	5.4357	1.7597	1.7676		2.9050
H18	1.9495	3.1988	2.6463	3.7302	2.6771	0.9573	2.2705	4.0367	3.4844	3.0388	3.6242	4.7518	3.9868	3.3830	3.7074	2.2119	2.9050

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	113.527	C1	C2	H8	108.275
C1	C2	H9	107.894	C1	C3	C5	113.741
C1	C3	H10	108.318	C1	C3	H11	108.236
C1	O6	H18	108.523	C2	C1	C3	112.121
C2	C1	O6	106.941	C2	C1	H7	108.432
C2	C4	H12	111.167	C2	C4	H13	111.119
C2	C4	H14	110.732	C3	C1	O6	111.577
C3	C1	H7	108.454	C3	C5	H15	111.260
C3	C5	H16	111.665	C3	C5	H17	111.364
C4	C2	H8	110.144	C4	C2	H9	110.006
C5	C3	H10	109.935	C5	C3	H11	109.490
O6	C1	H7	109.241	H8	C2	H9	106.740
H10	C3	H11	106.880	H12	C4	H13	107.640
H12	C4	H14	108.197	H13	C4	H14	107.844
H15	C5	H16	106.765	H15	C5	H17	107.500
H16	C5	H17	108.062

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.126
2	C	-0.141
3	C	-0.131
4	C	-0.274
5	C	-0.296
6	O	-0.344
7	H	0.044
8	H	0.077
9	H	0.078
10	H	0.080
11	H	0.073
12	H	0.084
13	H	0.075
14	H	0.100
15	H	0.094
16	H	0.077
17	H	0.088
18	H	0.190

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

	x	y	z	Total
	1.109	-0.536	0.863	1.504
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.429	2.072	0.229
y	2.072	-39.205	1.318
z	0.229	1.318	-40.064

Traceless
	x	y	z
x	0.205	2.072	0.229
y	2.072	0.542	1.318
z	0.229	1.318	-0.747

Polar
3z²-r²	-1.493
x²-y²	-0.224
xy	2.072
xz	0.229
yz	1.318

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

	x	y	z
x	11.438	0.091	0.046
y	0.091	9.141	0.147
z	0.046	0.147	8.673

<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: mPW1PW91/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: mPW1PW91/cc-pVTZ

States and conformations

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