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	-194.224764
Energy at 298.15K
HF Energy	-193.985951
Nuclear repulsion energy	132.820476

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	3881	3881	28.22	103.57	0.30	0.46
2	A	3148	3148	25.93	40.57	0.74	0.85
3	A	3120	3120	53.75	58.12	0.58	0.73
4	A	3092	3092	22.81	90.85	0.73	0.84
5	A	3056	3056	43.50	159.61	0.05	0.09
6	A	3053	3053	40.17	90.78	0.07	0.13
7	A	3030	3030	43.74	93.83	0.74	0.85
8	A	2995	2995	64.89	111.99	0.12	0.21
9	A	1540	1540	2.74	5.45	0.70	0.82
10	A	1527	1527	7.14	6.05	0.75	0.86
11	A	1511	1511	7.88	13.69	0.75	0.86
12	A	1492	1492	2.79	12.52	0.72	0.84
13	A	1472	1472	2.60	2.04	0.16	0.27
14	A	1427	1427	4.45	1.09	0.71	0.83
15	A	1394	1394	0.92	1.17	0.73	0.84
16	A	1340	1340	20.41	11.30	0.74	0.85
17	A	1287	1287	0.46	6.80	0.75	0.86
18	A	1264	1264	39.68	3.46	0.58	0.73
19	A	1175	1175	5.91	0.73	0.19	0.33
20	A	1132	1132	8.07	3.89	0.60	0.75
21	A	1083	1083	43.54	2.85	0.66	0.80
22	A	997	997	43.89	4.21	0.75	0.85
23	A	938	938	2.56	0.37	0.71	0.83
24	A	879	879	1.92	9.88	0.15	0.26
25	A	784	784	0.88	0.49	0.55	0.71
26	A	483	483	8.49	0.23	0.48	0.65
27	A	331	331	6.35	0.30	0.39	0.56
28	A	250	250	107.17	3.69	0.74	0.85
29	A	231	231	4.65	0.10	0.65	0.79
30	A	148	148	9.03	0.14	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 24028.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 24028.0 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
0.47795	0.17229	0.14509

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	-1.532	-0.518	0.129
C2	-0.633	0.645	-0.289
C3	0.768	0.547	0.292
O4	1.372	-0.639	-0.218
H5	-2.521	-0.436	-0.328
H6	-1.664	-0.537	1.215
H7	-1.090	-1.467	-0.173
H8	-0.548	0.681	-1.379
H9	-1.071	1.597	0.030
H10	0.710	0.515	1.389
H11	1.350	1.434	0.009
H12	2.235	-0.728	0.191

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5282	2.5396	2.9277	1.0920	1.0939	1.0901	2.1627	2.1665	2.7716	3.4825	3.7733
C2	1.5282		1.5192	2.3819	2.1761	2.1730	2.1641	1.0941	1.0950	2.1526	2.1542	3.2153
C3	2.5396	1.5192		1.4253	3.4878	2.8183	2.7789	2.1307	2.1333	1.0993	1.0978	1.9460
O4	2.9277	2.3819	1.4253		3.9001	3.3595	2.5981	2.6027	3.3208	2.0869	2.0850	0.9590
H5	1.0920	2.1761	3.4878	3.9001		1.7668	1.7707	2.4989	2.5224	3.7800	4.3117	4.7928
H6	1.0939	2.1730	2.8183	3.3595	1.7668		1.7667	3.0749	2.5120	2.6030	3.7979	4.0358
H7	1.0901	2.1641	2.7789	2.5981	1.7707	1.7667		2.5217	3.0706	3.0999	3.7945	3.4251
H8	2.1627	1.0941	2.1307	2.6027	2.4989	3.0749	2.5217		1.7598	3.0447	2.4686	3.4918
H9	2.1665	1.0950	2.1333	3.3208	2.5224	2.5120	3.0706	1.7598		2.4874	2.4260	4.0443
H10	2.7716	2.1526	1.0993	2.0869	3.7800	2.6030	3.0999	3.0447	2.4874		1.7770	2.3034
H11	3.4825	2.1542	1.0978	2.0850	4.3117	3.7979	3.7945	2.4686	2.4260	1.7770		2.3429
H12	3.7733	3.2153	1.9460	0.9590	4.7928	4.0358	3.4251	3.4918	4.0443	2.3034	2.3429

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	112.896	C1	C2	H8	110.026
C1	C2	H9	110.274	C2	C1	H5	111.207
C2	C1	H6	110.846	C2	C1	H7	110.366
C2	C3	O4	107.943	C2	C3	H10	109.544
C2	C3	H11	109.756	C3	C2	H8	108.140
C3	C2	H9	108.292	C3	O4	H12	107.807
O4	C3	H10	110.850	O4	C3	H11	110.784
H5	C1	H6	107.849	H5	C1	H7	108.480
H6	C1	H7	107.980	H8	C2	H9	107.012
H10	C3	H11	107.959

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.293
2	C	-0.246
3	C	-0.000
4	O	-0.404
5	H	0.104
6	H	0.094
7	H	0.122
8	H	0.114
9	H	0.101
10	H	0.083
11	H	0.091
12	H	0.235

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

	x	y	z	Total
	0.794	0.905	1.006	1.568
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.131	-0.233	1.968
y	-0.233	-27.414	-0.564
z	1.968	-0.564	-27.055

Traceless
	x	y	z
x	4.104	-0.233	1.968
y	-0.233	-2.321	-0.564
z	1.968	-0.564	-1.783

Polar
3z²-r²	-3.567
x²-y²	4.283
xy	-0.233
xz	1.968
yz	-0.564

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

	x	y	z
x	6.421	0.053	0.144
y	0.053	5.730	0.001
z	0.144	0.001	5.416

<r²> (average value of r²) Å²

<r²>	94.957
(<r²>)^1/2	9.745

	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)