CCCBDB calculation results Page

using model chemistry: B2PLYP/6-311+G(3df,2p)

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/6-311+G(3df,2p)

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-311+G(3df,2p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/6-311+G(3df,2p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/6-311+G(3df,2p)

	hartrees
Energy at 0K	-194.253948
Energy at 298.15K
HF Energy	-194.004404
Nuclear repulsion energy	132.804806

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/6-311+G(3df,2p)

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	3874	3874	34.55	104.45	0.23	0.38
2	A	3136	3136	22.53	33.88	0.74	0.85
3	A	3113	3113	44.56	55.74	0.55	0.71
4	A	3082	3082	20.79	74.28	0.71	0.83
5	A	3049	3049	53.87	158.23	0.06	0.11
6	A	3047	3047	35.03	125.86	0.04	0.08
7	A	3033	3033	14.64	95.02	0.57	0.73
8	A	3000	3000	57.31	115.06	0.09	0.16
9	A	1534	1534	2.75	3.29	0.75	0.86
10	A	1524	1524	7.05	2.20	0.75	0.86
11	A	1511	1511	7.22	6.42	0.75	0.86
12	A	1492	1492	2.68	6.72	0.72	0.84
13	A	1455	1455	4.92	0.99	0.16	0.27
14	A	1421	1421	2.69	0.13	0.75	0.86
15	A	1389	1389	1.28	0.80	0.74	0.85
16	A	1330	1330	14.90	4.90	0.71	0.83
17	A	1280	1280	0.34	2.95	0.73	0.85
18	A	1248	1248	36.87	1.86	0.35	0.52
19	A	1169	1169	5.17	1.14	0.08	0.15
20	A	1121	1121	10.18	3.69	0.48	0.65
21	A	1073	1073	43.07	2.96	0.59	0.74
22	A	988	988	50.49	3.47	0.69	0.81
23	A	932	932	2.18	0.40	0.71	0.83
24	A	872	872	1.39	11.88	0.09	0.16
25	A	778	778	0.86	0.41	0.25	0.40
26	A	478	478	8.28	0.23	0.48	0.65
27	A	327	327	5.54	0.29	0.29	0.45
28	A	245	245	104.67	1.49	0.74	0.85
29	A	225	225	3.59	0.05	0.48	0.65
30	A	142	142	9.46	0.14	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 23934.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23934.0 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/6-311+G(3df,2p)

A	B	C
0.48285	0.17070	0.14445

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

Geometric Data calculated at B2PLYP/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.539	-0.515	0.128
C2	-0.633	0.638	-0.292
C3	0.762	0.545	0.296
O4	1.385	-0.632	-0.216
H5	-2.531	-0.414	-0.312
H6	-1.658	-0.542	1.213
H7	-1.123	-1.469	-0.187
H8	-0.546	0.670	-1.380
H9	-1.067	1.591	0.019
H10	0.704	0.499	1.389
H11	1.343	1.431	0.024
H12	2.258	-0.719	0.172

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5259	2.5389	2.9472	1.0893	1.0910	1.0877	2.1600	2.1612	2.7655	3.4791	3.8030
C2	1.5259		1.5166	2.3860	2.1702	2.1697	2.1661	1.0916	1.0923	2.1521	2.1521	3.2271
C3	2.5389	1.5166		1.4266	3.4827	2.8064	2.8000	2.1294	2.1249	1.0956	1.0941	1.9621
O4	2.9472	2.3860	1.4266		3.9232	3.3629	2.6444	2.6040	3.3182	2.0785	2.0772	0.9589
H5	1.0893	2.1702	3.4827	3.9232		1.7613	1.7633	2.5010	2.5050	3.7665	4.3036	4.8226
H6	1.0910	2.1697	2.8064	3.3629	1.7613		1.7618	3.0701	2.5147	2.5867	3.7828	4.0554
H7	1.0877	2.1661	2.8000	2.6444	1.7633	1.7618		2.5162	3.0676	3.1134	3.8123	3.4817
H8	2.1600	1.0916	2.1294	2.6040	2.5010	3.0701	2.5162		1.7543	3.0425	2.4732	3.4928
H9	2.1612	1.0923	2.1249	3.3182	2.5050	2.5147	3.0676	1.7543		2.4903	2.4149	4.0512
H10	2.7655	2.1521	1.0956	2.0785	3.7665	2.5867	3.1134	3.0425	2.4903		1.7722	2.3197
H11	3.4791	2.1521	1.0941	2.0772	4.3036	3.7828	3.8123	2.4732	2.4149	1.7722		2.3410
H12	3.8030	3.2271	1.9621	0.9589	4.8226	4.0554	3.4817	3.4928	4.0512	2.3197	2.3410

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	113.127	C1	C2	H8	110.112
C1	C2	H9	110.167	C2	C1	H5	111.067
C2	C1	H6	110.925	C2	C1	H7	110.832
C2	C3	O4	108.291	C2	C3	H10	109.901
C2	C3	H11	109.991	C3	C2	H8	108.357
C3	C2	H9	107.971	C3	O4	H12	109.099
O4	C3	H10	110.308	O4	C3	H11	110.291
H5	C1	H6	107.770	H5	C1	H7	108.191
H6	C1	H7	107.924	H8	C2	H9	106.884
H10	C3	H11	108.059

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.473
2	C	-0.186
3	C	0.056
4	O	-0.622
5	H	0.138
6	H	0.146
7	H	0.162
8	H	0.151
9	H	0.138
10	H	0.140
11	H	0.129
12	H	0.221

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

	x	y	z	Total
	0.614	1.005	0.986	1.536
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.438	-0.076	2.038
y	-0.076	-27.694	-0.567
z	2.038	-0.567	-27.273

Traceless
	x	y	z
x	4.045	-0.076	2.038
y	-0.076	-2.338	-0.567
z	2.038	-0.567	-1.706

Polar
3z²-r²	-3.413
x²-y²	4.256
xy	-0.076
xz	2.038
yz	-0.567

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

	x	y	z
x	7.153	0.067	0.064
y	0.067	6.462	-0.015
z	0.064	-0.015	6.050

<r²> (average value of r²) Å²

<r²>	95.430
(<r²>)^1/2	9.769

	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/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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