CCCBDB calculation results Page

using model chemistry: B2PLYP/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 B2PLYP/6-31G**

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/6-31G**

	hartrees
Energy at 0K	-194.144388
Energy at 298.15K
HF Energy	-193.941034
Nuclear repulsion energy	132.792165

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 B2PLYP/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	3867	3867	17.68	112.87	0.30	0.46
2	A	3184	3184	23.63	38.59	0.74	0.85
3	A	3155	3155	47.49	53.35	0.61	0.76
4	A	3125	3125	22.73	79.54	0.74	0.85
5	A	3083	3083	11.01	178.94	0.01	0.02
6	A	3082	3082	61.39	25.33	0.56	0.71
7	A	3052	3052	55.36	80.62	0.75	0.86
8	A	3016	3016	63.78	93.85	0.12	0.22
9	A	1562	1562	3.14	6.93	0.67	0.81
10	A	1549	1549	6.02	8.85	0.75	0.86
11	A	1533	1533	6.08	21.14	0.75	0.86
12	A	1516	1516	1.90	17.85	0.75	0.86
13	A	1483	1483	7.00	2.36	0.50	0.67
14	A	1446	1446	2.59	3.38	0.74	0.85
15	A	1407	1407	2.45	1.23	0.74	0.85
16	A	1348	1348	18.60	16.16	0.73	0.85
17	A	1290	1290	0.50	9.24	0.75	0.85
18	A	1268	1268	45.24	6.28	0.71	0.83
19	A	1184	1184	7.10	1.66	0.43	0.60
20	A	1141	1141	8.08	3.64	0.56	0.72
21	A	1088	1088	45.58	3.07	0.68	0.81
22	A	1005	1005	42.19	4.63	0.73	0.85
23	A	944	944	2.71	0.53	0.73	0.85
24	A	884	884	1.65	10.03	0.18	0.30
25	A	787	787	0.74	0.60	0.51	0.67
26	A	485	485	8.00	0.26	0.51	0.68
27	A	333	333	9.89	0.48	0.56	0.72
28	A	262	262	112.94	4.66	0.74	0.85
29	A	233	233	2.21	0.06	0.62	0.76
30	A	150	150	7.94	0.12	0.75	0.85

Unscaled Zero Point Vibrational Energy (zpe) 24231.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 24231.2 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 B2PLYP/6-31G**

A	B	C
0.47753	0.17237	0.14503

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

Geometric Data calculated at B2PLYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.531	-0.518	0.129
C2	-0.634	0.645	-0.288
C3	0.769	0.548	0.290
O4	1.371	-0.639	-0.218
H5	-2.524	-0.429	-0.316
H6	-1.653	-0.547	1.215
H7	-1.096	-1.466	-0.185
H8	-0.552	0.683	-1.378
H9	-1.070	1.597	0.033
H10	0.715	0.523	1.388
H11	1.351	1.436	0.008
H12	2.237	-0.733	0.193

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5274	2.5402	2.9262	1.0915	1.0932	1.0897	2.1617	2.1665	2.7775	3.4840	3.7753
C2	1.5274		1.5199	2.3825	2.1746	2.1726	2.1641	1.0937	1.0946	2.1543	2.1563	3.2208
C3	2.5402	1.5199		1.4249	3.4878	2.8145	2.7858	2.1317	2.1328	1.0995	1.0984	1.9509
O4	2.9262	2.3825	1.4249		3.9025	3.3484	2.6030	2.6067	3.3204	2.0883	2.0873	0.9632
H5	1.0915	2.1746	3.4878	3.9025		1.7654	1.7694	2.5007	2.5177	3.7817	4.3124	4.7982
H6	1.0932	2.1726	2.8145	3.3484	1.7654		1.7654	3.0740	2.5169	2.6046	3.7965	4.0267
H7	1.0897	2.1641	2.7858	2.6030	1.7694	1.7654		2.5175	3.0708	3.1167	3.8008	3.4343
H8	2.1617	1.0937	2.1317	2.6067	2.5007	3.0740	2.5175		1.7582	3.0462	2.4711	3.5009
H9	2.1665	1.0946	2.1328	3.3204	2.5177	2.5169	3.0708	1.7582		2.4853	2.4265	4.0489
H10	2.7775	2.1543	1.0995	2.0883	3.7817	2.6046	3.1167	3.0462	2.4853		1.7723	2.3067
H11	3.4840	2.1563	1.0984	2.0873	4.3124	3.7965	3.8008	2.4711	2.4265	1.7723		2.3502
H12	3.7753	3.2208	1.9509	0.9632	4.7982	4.0267	3.4343	3.5009	4.0489	2.3067	2.3502

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	112.938	C1	C2	H8	110.014
C1	C2	H9	110.344	C2	C1	H5	111.175
C2	C1	H6	110.912	C2	C1	H7	110.444
C2	C3	O4	107.963	C2	C3	H10	109.615
C2	C3	H11	109.840	C3	C2	H8	108.188
C3	C2	H9	108.225	C3	O4	H12	107.993
O4	C3	H10	110.973	O4	C3	H11	110.965
H5	C1	H6	107.811	H5	C1	H7	108.431
H6	C1	H7	107.951	H8	C2	H9	106.921
H10	C3	H11	107.485

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.321
2	C	-0.195
3	C	0.061
4	O	-0.555
5	H	0.101
6	H	0.097
7	H	0.131
8	H	0.112
9	H	0.095
10	H	0.079
11	H	0.082
12	H	0.312

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

	x	y	z	Total
	0.773	0.856	0.992	1.521
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.676	-0.242	1.992
y	-0.242	-26.977	-0.571
z	1.992	-0.571	-26.698

Traceless
	x	y	z
x	4.161	-0.242	1.992
y	-0.242	-2.290	-0.571
z	1.992	-0.571	-1.871

Polar
3z²-r²	-3.742
x²-y²	4.301
xy	-0.242
xz	1.992
yz	-0.571

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

	x	y	z
x	5.983	-0.027	0.125
y	-0.027	5.306	0.029
z	0.125	0.029	5.023

<r²> (average value of r²) Å²

<r²>	94.726
(<r²>)^1/2	9.733

	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: B2PLYP/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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