CCCBDB calculation results Page

using model chemistry: B2PLYP/aug-cc-pVDZ

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/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-194.173899
Energy at 298.15K
HF Energy	-193.957972
Nuclear repulsion energy	132.146686

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/aug-cc-pVDZ

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	3844	3844	30.82	112.02	0.21	0.35
2	A	3147	3147	24.44	35.59	0.75	0.85
3	A	3123	3123	49.21	55.02	0.54	0.70
4	A	3096	3096	20.47	78.83	0.73	0.84
5	A	3061	3061	71.80	132.90	0.13	0.24
6	A	3051	3051	33.52	195.21	0.03	0.05
7	A	3047	3047	5.08	84.36	0.49	0.66
8	A	3010	3010	59.83	123.47	0.08	0.15
9	A	1509	1509	1.93	3.13	0.73	0.85
10	A	1495	1495	7.63	1.59	0.75	0.86
11	A	1482	1482	6.66	6.60	0.75	0.86
12	A	1468	1468	2.18	7.58	0.73	0.84
13	A	1438	1438	4.33	0.88	0.22	0.37
14	A	1403	1403	3.50	0.33	0.73	0.85
15	A	1369	1369	1.22	0.82	0.70	0.83
16	A	1319	1319	17.77	4.97	0.72	0.84
17	A	1264	1264	0.25	2.89	0.72	0.83
18	A	1245	1245	34.50	1.99	0.27	0.42
19	A	1159	1159	4.11	1.52	0.11	0.20
20	A	1112	1112	14.02	3.85	0.49	0.66
21	A	1079	1079	33.10	3.20	0.63	0.77
22	A	979	979	53.17	3.68	0.69	0.81
23	A	921	921	2.18	0.36	0.60	0.75
24	A	874	874	0.71	13.06	0.08	0.15
25	A	769	769	0.98	0.35	0.29	0.45
26	A	475	475	7.93	0.24	0.50	0.67
27	A	328	328	10.12	0.40	0.36	0.53
28	A	259	259	95.99	1.58	0.71	0.83
29	A	224	224	3.19	0.07	0.40	0.57
30	A	138	138	8.61	0.14	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 23843.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23843.4 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/aug-cc-pVDZ

A	B	C
0.47709	0.16958	0.14335

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

Geometric Data calculated at B2PLYP/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.544	-0.517	0.130
C2	-0.635	0.640	-0.294
C3	0.765	0.550	0.296
O4	1.388	-0.639	-0.215
H5	-2.544	-0.413	-0.314
H6	-1.662	-0.543	1.223
H7	-1.125	-1.479	-0.190
H8	-0.548	0.670	-1.390
H9	-1.072	1.600	0.021
H10	0.709	0.509	1.398
H11	1.352	1.439	0.012
H12	2.269	-0.715	0.168

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5308	2.5487	2.9548	1.0984	1.1002	1.0969	2.1705	2.1716	2.7818	3.4965	3.8183
C2	1.5308		1.5213	2.3945	2.1797	2.1804	2.1770	1.1003	1.1011	2.1645	2.1633	3.2373
C3	2.5487	1.5213		1.4361	3.4990	2.8184	2.8147	2.1399	2.1336	1.1041	1.1026	1.9694
O4	2.9548	2.3945	1.4361		3.9394	3.3733	2.6498	2.6160	3.3348	2.0923	2.0908	0.9633
H5	1.0984	2.1797	3.4990	3.9394		1.7767	1.7789	2.5127	2.5157	3.7896	4.3255	4.8460
H6	1.1002	2.1804	2.8184	3.3733	1.7767		1.7776	3.0890	2.5271	2.6001	3.8049	4.0737
H7	1.0969	2.1770	2.8147	2.6498	1.7789	1.7776		2.5284	3.0866	3.1362	3.8328	3.4971
H8	2.1705	1.1003	2.1399	2.6160	2.5127	3.0890	2.5284		1.7693	3.0624	2.4834	3.5043
H9	2.1716	1.1011	2.1336	3.3348	2.5157	2.5271	3.0866	1.7693		2.5020	2.4292	4.0673
H10	2.7818	2.1645	1.1041	2.0923	3.7896	2.6001	3.1362	3.0624	2.5020		1.7879	2.3328
H11	3.4965	2.1633	1.1026	2.0908	4.3255	3.8049	3.8328	2.4834	2.4292	1.7879		2.3464
H12	3.8183	3.2373	1.9694	0.9633	4.8460	4.0737	3.4971	3.5043	4.0673	2.3328	2.3464

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	113.250	C1	C2	H8	110.087
C1	C2	H9	110.127	C2	C1	H5	110.930
C2	C1	H6	110.881	C2	C1	H7	110.807
C2	C3	O4	108.092	C2	C3	H10	110.048
C2	C3	H11	110.044	C3	C2	H8	108.355
C3	C2	H9	107.828	C3	O4	H12	108.726
O4	C3	H10	110.225	O4	C3	H11	110.199
H5	C1	H6	107.825	H5	C1	H7	108.259
H6	C1	H7	108.017	H8	C2	H9	106.969
H10	C3	H11	108.235

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.647
2	C	0.540
3	C	1.025
4	O	-0.491
5	H	-0.211
6	H	-0.212
7	H	-0.166
8	H	-0.299
9	H	-0.260
10	H	-0.338
11	H	-0.305
12	H	0.070

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

	x	y	z	Total
	0.602	1.018	0.949	1.516
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.697	-0.065	1.956
y	-0.065	-27.933	-0.522
z	1.956	-0.522	-27.474

Traceless
	x	y	z
x	4.006	-0.065	1.956
y	-0.065	-2.347	-0.522
z	1.956	-0.522	-1.659

Polar
3z²-r²	-3.318
x²-y²	4.236
xy	-0.065
xz	1.956
yz	-0.522

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

	x	y	z
x	7.404	0.071	0.070
y	0.071	6.710	-0.004
z	0.070	-0.004	6.282

<r²> (average value of r²) Å²

<r²>	96.239
(<r²>)^1/2	9.810

	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/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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