CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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(2df,p)

Rotational Constants (cm^-1) from geometry optimized at PBEPBEultrafine/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBEultrafine/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31G(2df,p)

	hartrees
Energy at 0K	-194.108807
Energy at 298.15K
HF Energy	-194.108807
Nuclear repulsion energy	132.116927

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(2df,p)

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	3730	3691	14.03	113.85	0.30	0.46
2	A	3073	3042	19.90	38.01	0.75	0.86
3	A	3051	3019	37.15	53.68	0.61	0.75
4	A	3014	2983	18.00	86.01	0.70	0.82
5	A	2977	2946	33.89	65.93	0.06	0.11
6	A	2973	2943	25.00	141.76	0.05	0.09
7	A	2913	2883	61.08	85.07	0.74	0.85
8	A	2883	2853	66.80	105.06	0.10	0.18
9	A	1469	1454	3.28	5.59	0.62	0.76
10	A	1460	1445	5.47	8.67	0.74	0.85
11	A	1444	1429	6.11	19.86	0.75	0.86
12	A	1423	1409	2.48	14.95	0.75	0.85
13	A	1408	1393	5.69	1.88	0.69	0.82
14	A	1353	1339	3.65	3.78	0.73	0.84
15	A	1325	1312	1.81	1.51	0.74	0.85
16	A	1284	1271	21.90	13.18	0.75	0.85
17	A	1223	1210	0.57	9.11	0.74	0.85
18	A	1215	1202	28.22	6.22	0.62	0.76
19	A	1123	1111	4.10	1.50	0.33	0.50
20	A	1095	1084	16.01	2.59	0.50	0.67
21	A	1044	1033	30.48	2.73	0.73	0.84
22	A	959	949	47.75	3.37	0.75	0.86
23	A	894	885	2.13	0.28	0.64	0.78
24	A	855	846	1.82	9.15	0.17	0.29
25	A	747	739	0.78	0.44	0.57	0.72
26	A	461	457	6.53	0.24	0.46	0.63
27	A	316	313	6.62	0.30	0.51	0.68
28	A	245	242	88.98	3.87	0.74	0.85
29	A	214	212	3.04	0.16	0.73	0.84
30	A	143	142	7.52	0.11	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 23156.4 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 22917.9 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(2df,p)

A	B	C
0.47408	0.17045	0.14385

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

Geometric Data calculated at PBEPBEultrafine/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.540	-0.517	0.130
C2	-0.635	0.646	-0.290
C3	0.772	0.545	0.293
O4	1.380	-0.638	-0.225
H5	-2.532	-0.447	-0.343
H6	-1.688	-0.529	1.224
H7	-1.086	-1.477	-0.157
H8	-0.549	0.680	-1.391
H9	-1.072	1.611	0.024
H10	0.711	0.514	1.403
H11	1.356	1.450	0.021
H12	2.237	-0.739	0.217

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5321	2.5492	2.9435	1.1015	1.1036	1.1005	2.1740	2.1814	2.7836	3.5026	3.7844
C2	1.5321		1.5266	2.3905	2.1901	2.1865	2.1749	1.1047	1.1045	2.1671	2.1701	3.2292
C3	2.5492	1.5266		1.4273	3.5080	2.8413	2.7827	2.1446	2.1466	1.1123	1.1112	1.9499
O4	2.9435	2.3905	1.4273		3.9183	3.3947	2.6052	2.6113	3.3362	2.1036	2.1031	0.9698
H5	1.1015	2.1901	3.5080	3.9183		1.7809	1.7854	2.5101	2.5504	3.8064	4.3420	4.8108
H6	1.1036	2.1865	2.8413	3.3947	1.7809		1.7802	3.0974	2.5295	2.6222	3.8253	4.0580
H7	1.1005	2.1749	2.7827	2.6052	1.7854	1.7802		2.5424	3.0938	3.1027	3.8165	3.4242
H8	2.1740	1.1047	2.1446	2.6113	2.5101	3.0974	2.5424		1.7725	3.0695	2.4938	3.5163
H9	2.1814	1.1045	2.1466	3.3362	2.5504	2.5295	3.0938	1.7725		2.5065	2.4332	4.0632
H10	2.7836	2.1671	1.1123	2.1036	3.8064	2.6222	3.1027	3.0695	2.5065		1.7897	2.3038
H11	3.5026	2.1701	1.1112	2.1031	4.3420	3.8253	3.8165	2.4938	2.4332	1.7897		2.3684
H12	3.7844	3.2292	1.9499	0.9698	4.8108	4.0580	3.4242	3.5163	4.0632	2.3038	2.3684

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	112.900	C1	C2	H8	110.013
C1	C2	H9	110.609	C2	C1	H5	111.484
C2	C1	H6	111.065	C2	C1	H7	110.335
C2	C3	O4	108.000	C2	C3	H10	109.405
C2	C3	H11	109.708	C3	C2	H8	108.111
C3	C2	H9	108.276	C3	O4	H12	107.320
O4	C3	H10	111.243	O4	C3	H11	111.271
H5	C1	H6	107.733	H5	C1	H7	108.352
H6	C1	H7	107.735	H8	C2	H9	106.705
H10	C3	H11	107.203

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.397
2	C	-0.187
3	C	-0.096
4	O	-0.390
5	H	0.120
6	H	0.118
7	H	0.144
8	H	0.118
9	H	0.105
10	H	0.090
11	H	0.091
12	H	0.284

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

	x	y	z	Total
	0.695	0.680	0.888	1.316
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.797	-0.419	1.904
y	-0.419	-26.697	-0.564
z	1.904	-0.564	-26.411

Traceless
	x	y	z
x	3.757	-0.419	1.904
y	-0.419	-2.093	-0.564
z	1.904	-0.564	-1.664

Polar
3z²-r²	-3.327
x²-y²	3.900
xy	-0.419
xz	1.904
yz	-0.564

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

	x	y	z
x	6.554	0.030	0.138
y	0.030	5.738	-0.005
z	0.138	-0.005	5.395

<r²> (average value of r²) Å²

<r²>	95.395
(<r²>)^1/2	9.767

	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(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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