CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/6-31G**

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at PBEPBEultrafine/6-31G**

Rotational Constants (cm^-1) from geometry optimized at PBEPBEultrafine/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBEultrafine/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31G**

	hartrees
Energy at 0K	-194.101843
Energy at 298.15K
HF Energy	-194.101843
Nuclear repulsion energy	131.994806

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 PBEPBEultrafine/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3722	3671	9.62	125.83	0.30	0.46
2	A	3082	3040	21.09	41.21	0.75	0.86
3	A	3059	3017	40.72	56.30	0.61	0.75
4	A	3023	2981	20.08	87.53	0.73	0.84
5	A	2984	2943	32.72	79.74	0.05	0.09
6	A	2981	2940	29.05	136.97	0.05	0.10
7	A	2922	2882	69.08	89.59	0.74	0.85
8	A	2891	2851	71.34	108.91	0.11	0.19
9	A	1486	1466	3.88	7.23	0.63	0.77
10	A	1475	1455	6.65	10.63	0.75	0.85
11	A	1459	1439	7.39	23.36	0.75	0.86
12	A	1440	1420	3.07	17.83	0.75	0.85
13	A	1413	1394	5.18	2.78	0.67	0.80
14	A	1370	1352	4.03	5.13	0.73	0.85
15	A	1335	1316	1.77	1.80	0.74	0.85
16	A	1291	1274	22.80	16.57	0.74	0.85
17	A	1231	1214	0.54	11.39	0.75	0.85
18	A	1218	1202	34.16	7.19	0.65	0.79
19	A	1129	1113	4.55	1.75	0.48	0.65
20	A	1099	1084	14.26	2.90	0.53	0.70
21	A	1047	1033	35.10	2.82	0.73	0.84
22	A	966	953	50.44	3.69	0.75	0.86
23	A	902	889	2.78	0.34	0.69	0.82
24	A	857	845	2.19	8.84	0.20	0.34
25	A	753	743	0.84	0.55	0.62	0.77
26	A	467	460	7.33	0.28	0.47	0.64
27	A	321	317	8.52	0.44	0.59	0.74
28	A	250	247	102.32	5.19	0.74	0.85
29	A	218	215	3.21	0.16	0.68	0.81
30	A	148	146	7.97	0.16	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 23269.1 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 22950.3 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 PBEPBEultrafine/6-31G**

A	B	C
0.47365	0.17007	0.14347

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

Geometric Data calculated at PBEPBEultrafine/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.542	-0.517	0.130
C2	-0.636	0.645	-0.289
C3	0.773	0.547	0.291
O4	1.382	-0.640	-0.223
H5	-2.537	-0.441	-0.336
H6	-1.683	-0.535	1.225
H7	-1.094	-1.478	-0.166
H8	-0.552	0.681	-1.391
H9	-1.072	1.610	0.027
H10	0.712	0.522	1.402
H11	1.354	1.453	0.014
H12	2.244	-0.735	0.219

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5321	2.5521	2.9476	1.1018	1.1039	1.1006	2.1745	2.1810	2.7886	3.5041	3.7929
C2	1.5321		1.5265	2.3935	2.1900	2.1868	2.1757	1.1049	1.1052	2.1661	2.1689	3.2338
C3	2.5521	1.5265		1.4301	3.5103	2.8413	2.7916	2.1447	2.1456	1.1126	1.1115	1.9529
O4	2.9476	2.3935	1.4301		3.9260	3.3919	2.6147	2.6170	3.3392	2.1074	2.1068	0.9733
H5	1.1018	2.1900	3.5103	3.9260		1.7813	1.7855	2.5125	2.5463	3.8083	4.3415	4.8222
H6	1.1039	2.1868	2.8413	3.3919	1.7813		1.7807	3.0982	2.5318	2.6242	3.8263	4.0590
H7	1.1006	2.1757	2.7916	2.6147	1.7855	1.7807		2.5410	3.0944	3.1178	3.8231	3.4412
H8	2.1745	1.1049	2.1447	2.6170	2.5125	3.0982	2.5410		1.7726	3.0692	2.4903	3.5232
H9	2.1810	1.1052	2.1456	3.3392	2.5463	2.5318	3.0944	1.7726		2.5016	2.4311	4.0663
H10	2.7886	2.1661	1.1126	2.1074	3.8083	2.6242	3.1178	3.0692	2.5016		1.7897	2.3081
H11	3.5041	2.1689	1.1115	2.1068	4.3415	3.8263	3.8231	2.4903	2.4311	1.7897		2.3711
H12	3.7929	3.2338	1.9529	0.9733	4.8222	4.0590	3.4412	3.5232	4.0663	2.3081	2.3711

picture of 1-Propanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.104	C1	C2	H8	110.034
C1	C2	H9	110.536	C2	C1	H5	111.447
C2	C1	H6	111.072	C2	C1	H7	110.387
C2	C3	O4	108.059	C2	C3	H10	109.319
C2	C3	H11	109.595	C3	C2	H8	108.111
C3	C2	H9	108.164	C3	O4	H12	107.165
O4	C3	H10	111.339	O4	C3	H11	111.360
H5	C1	H6	107.723	H5	C1	H7	108.323
H6	C1	H7	107.752	H8	C2	H9	106.650
H10	C3	H11	107.151

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.364
2	C	-0.223
3	C	0.002
4	O	-0.505
5	H	0.115
6	H	0.112
7	H	0.143
8	H	0.125
9	H	0.109
10	H	0.090
11	H	0.091
12	H	0.304

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

	x	y	z	Total
	0.748	0.735	0.958	1.421
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.582	-0.361	2.009
y	-0.361	-26.757	-0.603
z	2.009	-0.603	-26.558

Traceless
	x	y	z
x	4.076	-0.361	2.009
y	-0.361	-2.188	-0.603
z	2.009	-0.603	-1.888

Polar
3z²-r²	-3.776
x²-y²	4.176
xy	-0.361
xz	2.009
yz	-0.603

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

	x	y	z
x	6.329	-0.004	0.155
y	-0.004	5.564	0.023
z	0.155	0.023	5.244

<r²> (average value of r²) Å²

<r²>	95.567
(<r²>)^1/2	9.776

	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 C3H7OH (1-Propanol)

using model chemistry: PBEPBEultrafine/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₃H₇OH (1-Propanol)