CCCBDB calculation results Page

using model chemistry: B2PLYP=FULLultrafine/6-311G*

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=FULLultrafine/6-311G*

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULLultrafine/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULLultrafine/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/6-311G*

	hartrees
Energy at 0K	-194.192954
Energy at 298.15K
HF Energy	-193.969793
Nuclear repulsion energy	132.856410

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=FULLultrafine/6-311G*

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	3833	3833	12.66	111.97	0.32	0.48
2	A	3155	3155	28.89	40.89	0.73	0.85
3	A	3123	3123	60.48	58.95	0.59	0.74
4	A	3097	3097	25.54	91.06	0.73	0.85
5	A	3061	3061	37.92	176.56	0.04	0.07
6	A	3058	3058	52.54	64.23	0.15	0.26
7	A	3034	3034	49.58	95.78	0.75	0.86
8	A	3001	3001	71.42	108.18	0.13	0.23
9	A	1557	1557	2.41	5.25	0.70	0.83
10	A	1545	1545	8.74	6.55	0.75	0.86
11	A	1530	1530	9.10	15.28	0.75	0.86
12	A	1510	1510	3.15	13.39	0.73	0.84
13	A	1484	1484	2.86	2.55	0.19	0.32
14	A	1441	1441	5.19	1.31	0.67	0.80
15	A	1405	1405	0.81	1.25	0.72	0.84
16	A	1352	1352	23.74	12.55	0.74	0.85
17	A	1293	1293	0.43	7.16	0.75	0.86
18	A	1272	1272	47.01	4.38	0.59	0.75
19	A	1181	1181	6.52	0.79	0.23	0.37
20	A	1134	1134	5.88	4.10	0.62	0.76
21	A	1088	1088	48.04	2.83	0.66	0.79
22	A	1001	1001	43.67	4.43	0.75	0.86
23	A	942	942	2.71	0.36	0.74	0.85
24	A	881	881	2.10	9.56	0.16	0.28
25	A	785	785	0.87	0.54	0.61	0.76
26	A	486	486	9.60	0.24	0.45	0.62
27	A	334	334	13.08	0.46	0.51	0.68
28	A	270	270	125.49	3.93	0.73	0.85
29	A	232	232	4.00	0.08	0.60	0.75
30	A	149	149	7.85	0.14	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 24116.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 24116.6 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=FULLultrafine/6-311G*

A	B	C
0.47804	0.17255	0.14515

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.531	-0.517	0.128
C2	-0.632	0.646	-0.287
C3	0.768	0.548	0.291
O4	1.370	-0.640	-0.216
H5	-2.522	-0.431	-0.322
H6	-1.661	-0.545	1.214
H7	-1.097	-1.467	-0.182
H8	-0.549	0.684	-1.377
H9	-1.070	1.598	0.031
H10	0.717	0.521	1.388
H11	1.353	1.431	0.004
H12	2.241	-0.733	0.178

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5272	2.5391	2.9241	1.0918	1.0935	1.0894	2.1618	2.1664	2.7784	3.4828	3.7784
C2	1.5272		1.5177	2.3800	2.1755	2.1744	2.1652	1.0939	1.0949	2.1546	2.1545	3.2200
C3	2.5391	1.5177		1.4243	3.4870	2.8187	2.7854	2.1291	2.1323	1.0992	1.0979	1.9548
O4	2.9241	2.3800	1.4243		3.8993	3.3521	2.6018	2.6038	3.3192	2.0849	2.0827	0.9603
H5	1.0918	2.1755	3.4870	3.8993		1.7644	1.7679	2.5004	2.5195	3.7846	4.3117	4.7986
H6	1.0935	2.1744	2.8187	3.3521	1.7644		1.7647	3.0756	2.5177	2.6115	3.8017	4.0406
H7	1.0894	2.1652	2.7854	2.6018	1.7679	1.7647		2.5206	3.0716	3.1153	3.7992	3.4359
H8	2.1618	1.0939	2.1291	2.6038	2.5004	3.0756	2.5206		1.7576	3.0456	2.4658	3.4936
H9	2.1664	1.0949	2.1323	3.3192	2.5195	2.5177	3.0716	1.7576		2.4886	2.4283	4.0510
H10	2.7784	2.1546	1.0992	2.0849	3.7846	2.6115	3.1153	3.0456	2.4886		1.7753	2.3147
H11	3.4828	2.1545	1.0979	2.0827	4.3117	3.8017	3.7992	2.4658	2.4283	1.7753		2.3460
H12	3.7784	3.2200	1.9548	0.9603	4.7986	4.0406	3.4359	3.4936	4.0510	2.3147	2.3460

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	112.997	C1	C2	H8	110.026
C1	C2	H9	110.332	C2	C1	H5	111.241
C2	C1	H6	111.048	C2	C1	H7	110.567
C2	C3	O4	107.947	C2	C3	H10	109.798
C2	C3	H11	109.871	C3	C2	H8	108.124
C3	C2	H9	108.309	C3	O4	H12	108.554
O4	C3	H10	110.759	O4	C3	H11	110.667
H5	C1	H6	107.681	H5	C1	H7	108.289
H6	C1	H7	107.882	H8	C2	H9	106.833
H10	C3	H11	107.802

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.626
2	C	-0.427
3	C	-0.172
4	O	-0.580
5	H	0.208
6	H	0.198
7	H	0.230
8	H	0.213
9	H	0.199
10	H	0.178
11	H	0.188
12	H	0.390

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

	x	y	z	Total
	0.895	0.945	1.046	1.670
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.873	-0.298	2.026
y	-0.298	-27.542	-0.583
z	2.026	-0.583	-27.163

Traceless
	x	y	z
x	4.479	-0.298	2.026
y	-0.298	-2.524	-0.583
z	2.026	-0.583	-1.955

Polar
3z²-r²	-3.910
x²-y²	4.669
xy	-0.298
xz	2.026
yz	-0.583

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

	x	y	z
x	6.286	0.037	0.140
y	0.037	5.620	0.008
z	0.140	0.008	5.317

<r²> (average value of r²) Å²

<r²>	94.930
(<r²>)^1/2	9.743

	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=FULLultrafine/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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