CCCBDB calculation results Page

using model chemistry: PBE1PBE/STO-3G

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 PBE1PBE/STO-3G

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/STO-3G

	hartrees
Energy at 0K	-191.678723
Energy at 298.15K
HF Energy	-191.678723
Nuclear repulsion energy	130.826900

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 PBE1PBE/STO-3G

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	3797	3349	36.40	55.33	0.30	0.46
2	A	3542	3125	0.61	16.04	0.74	0.85
3	A	3537	3120	1.91	23.75	0.73	0.84
4	A	3504	3091	1.17	38.60	0.75	0.86
5	A	3396	2996	6.47	32.07	0.10	0.19
6	A	3379	2981	14.30	36.38	0.72	0.84
7	A	3363	2967	2.40	41.11	0.02	0.04
8	A	3279	2893	15.78	38.60	0.14	0.24
9	A	1709	1507	2.76	7.90	0.74	0.85
10	A	1700	1500	3.51	2.26	0.75	0.86
11	A	1695	1495	4.80	21.79	0.75	0.86
12	A	1672	1474	0.58	21.30	0.75	0.86
13	A	1636	1443	4.74	3.11	0.67	0.80
14	A	1588	1400	1.50	5.63	0.73	0.84
15	A	1517	1338	5.32	1.03	0.75	0.86
16	A	1458	1286	18.38	17.62	0.75	0.86
17	A	1388	1224	7.72	6.92	0.73	0.85
18	A	1347	1188	2.33	12.06	0.71	0.83
19	A	1237	1091	0.51	3.88	0.47	0.64
20	A	1231	1086	2.54	2.08	0.66	0.79
21	A	1179	1040	10.10	4.92	0.72	0.84
22	A	1085	957	11.78	3.91	0.69	0.82
23	A	1007	888	2.82	0.59	0.63	0.77
24	A	950	838	1.93	8.15	0.20	0.34
25	A	839	740	2.73	0.42	0.49	0.66
26	A	483	426	3.50	0.25	0.67	0.80
27	A	352	310	44.91	5.22	0.75	0.86
28	A	298	263	26.91	2.92	0.73	0.84
29	A	207	182	1.51	0.06	0.67	0.80
30	A	123	108	3.24	0.07	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 26247.4 cm^-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 23152.9 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 PBE1PBE/STO-3G

A	B	C
0.46296	0.16784	0.14125

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

Geometric Data calculated at PBE1PBE/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.543	-0.530	0.139
C2	-0.655	0.653	-0.299
C3	0.775	0.557	0.292
O4	1.393	-0.658	-0.225
H5	-2.532	-0.468	-0.332
H6	-1.678	-0.531	1.229
H7	-1.074	-1.478	-0.151
H8	-0.582	0.673	-1.397
H9	-1.106	1.605	0.022
H10	0.710	0.548	1.402
H11	1.348	1.467	0.006
H12	2.305	-0.631	0.232

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5422	2.5645	2.9612	1.0974	1.0976	1.0973	2.1748	2.1818	2.7989	3.5155	3.8500
C2	1.5422		1.5507	2.4330	2.1865	2.1864	2.1770	1.1006	1.1008	2.1843	2.1833	3.2700
C3	2.5645	1.5507		1.4575	3.5182	2.8419	2.7851	2.1696	2.1701	1.1125	1.1127	1.9375
O4	2.9612	2.4330	1.4575		3.9310	3.3998	2.6009	2.6540	3.3800	2.1378	2.1376	1.0204
H5	1.0974	2.1865	3.5182	3.9310		1.7803	1.7826	2.4980	2.5412	3.8151	4.3487	4.8722
H6	1.0976	2.1864	2.8419	3.3998	1.7803		1.7792	3.0893	2.5188	2.6262	3.8261	4.1063
H7	1.0973	2.1770	2.7851	2.6009	1.7826	1.7792		2.5340	3.0879	3.1151	3.8160	3.5043
H8	2.1748	1.1006	2.1696	2.6540	2.4980	3.0893	2.5340		1.7764	3.0858	2.5139	3.5619
H9	2.1818	1.1008	2.1701	3.3800	2.5412	2.5188	3.0879	1.7764		2.5141	2.4573	4.0834
H10	2.7989	2.1843	1.1125	2.1378	3.8151	2.6262	3.1151	3.0858	2.5141		1.7894	2.3027
H11	3.5155	2.1833	1.1127	2.1376	4.3487	3.8261	3.8160	2.5139	2.4573	1.7894		2.3171
H12	3.8500	3.2700	1.9375	1.0204	4.8722	4.1063	3.5043	3.5619	4.0834	2.3027	2.3171

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	112.020	C1	C2	H8	109.623
C1	C2	H9	110.158	C2	C1	H5	110.729
C2	C1	H6	110.712	C2	C1	H7	109.984
C2	C3	O4	107.911	C2	C3	H10	109.092
C2	C3	H11	109.005	C3	C2	H8	108.647
C3	C2	H9	108.670	C3	O4	H12	101.412
O4	C3	H10	111.876	O4	C3	H11	111.846
H5	C1	H6	108.402	H5	C1	H7	108.631
H6	C1	H7	108.313	H8	C2	H9	107.607
H10	C3	H11	107.057

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.234
2	C	-0.142
3	C	-0.059
4	O	-0.252
5	H	0.077
6	H	0.074
7	H	0.087
8	H	0.080
9	H	0.075
10	H	0.063
11	H	0.063
12	H	0.169

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

	x	y	z	Total
	0.556	0.829	0.820	1.292
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.565	0.290	1.542
y	0.290	-24.947	-0.423
z	1.542	-0.423	-24.410

Traceless
	x	y	z
x	3.114	0.290	1.542
y	0.290	-1.960	-0.423
z	1.542	-0.423	-1.154

Polar
3z²-r²	-2.308
x²-y²	3.382
xy	0.290
xz	1.542
yz	-0.423

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

	x	y	z
x	3.301	-0.215	0.143
y	-0.215	2.712	0.071
z	0.143	0.071	2.465

<r²> (average value of r²) Å²

<r²>	95.639
(<r²>)^1/2	9.780

	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: PBE1PBE/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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