CCCBDB calculation results Page

using model chemistry: B2PLYP=FULLultrafine/daug-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=FULLultrafine/daug-cc-pVDZ

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

Geometric Data calculated at B2PLYP=FULLultrafine/daug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/daug-cc-pVDZ

	hartrees
Energy at 0K	-194.179210
Energy at 298.15K
HF Energy	-193.959013
Nuclear repulsion energy	132.216612

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/daug-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	3842	3842	31.29	112.71	0.21	0.35
2	A	3146	3146	25.42	35.61	0.75	0.86
3	A	3122	3122	49.73	54.92	0.55	0.71
4	A	3096	3096	20.12	81.24	0.72	0.84
5	A	3061	3061	76.07	123.72	0.15	0.26
6	A	3049	3049	29.64	201.33	0.02	0.04
7	A	3046	3046	5.62	93.13	0.45	0.62
8	A	3010	3010	60.63	126.70	0.08	0.15
9	A	1508	1508	1.87	3.24	0.73	0.84
10	A	1496	1496	7.80	1.60	0.75	0.86
11	A	1482	1482	6.90	6.52	0.75	0.85
12	A	1465	1465	2.23	7.54	0.73	0.85
13	A	1437	1437	4.22	0.75	0.25	0.40
14	A	1402	1402	3.49	0.33	0.75	0.86
15	A	1367	1367	1.18	0.79	0.71	0.83
16	A	1317	1317	17.42	4.86	0.72	0.84
17	A	1264	1264	0.28	2.90	0.72	0.83
18	A	1242	1242	34.41	2.02	0.23	0.38
19	A	1157	1157	4.34	1.60	0.11	0.19
20	A	1110	1110	15.27	3.92	0.48	0.65
21	A	1077	1077	32.73	3.03	0.65	0.79
22	A	977	977	53.30	3.60	0.69	0.81
23	A	918	918	2.05	0.34	0.55	0.71
24	A	874	874	0.73	13.18	0.08	0.14
25	A	765	765	0.97	0.32	0.29	0.46
26	A	475	475	7.87	0.26	0.49	0.66
27	A	325	325	8.47	0.39	0.33	0.50
28	A	257	257	96.45	1.47	0.71	0.83
29	A	221	221	4.25	0.07	0.44	0.61
30	A	135	135	8.55	0.14	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 23820.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23820.0 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/daug-cc-pVDZ

A	B	C
0.47687	0.16996	0.14353

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

Geometric Data calculated at B2PLYP=FULLultrafine/daug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.542	-0.518	0.129
C2	-0.635	0.641	-0.293
C3	0.765	0.551	0.295
O4	1.386	-0.639	-0.215
H5	-2.543	-0.413	-0.308
H6	-1.654	-0.549	1.222
H7	-1.124	-1.477	-0.196
H8	-0.551	0.675	-1.389
H9	-1.072	1.599	0.026
H10	0.709	0.511	1.396
H11	1.351	1.439	0.010
H12	2.267	-0.716	0.169

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5304	2.5472	2.9509	1.0976	1.0993	1.0960	2.1697	2.1707	2.7803	3.4943	3.8139
C2	1.5304		1.5209	2.3940	2.1792	2.1791	2.1758	1.0995	1.1003	2.1626	2.1619	3.2368
C3	2.5472	1.5209		1.4355	3.4973	2.8137	2.8143	2.1399	2.1322	1.1032	1.1017	1.9691
O4	2.9509	2.3940	1.4355		3.9371	3.3637	2.6469	2.6184	3.3334	2.0911	2.0901	0.9631
H5	1.0976	2.1792	3.4973	3.9371		1.7754	1.7774	2.5136	2.5141	3.7860	4.3234	4.8428
H6	1.0993	2.1791	2.8137	3.3637	1.7754		1.7762	3.0871	2.5265	2.5955	3.8009	4.0629
H7	1.0960	2.1758	2.8143	2.6469	1.7774	1.7762		2.5259	3.0847	3.1382	3.8304	3.4942
H8	2.1697	1.0995	2.1399	2.6184	2.5136	3.0871	2.5259		1.7684	3.0606	2.4815	3.5068
H9	2.1707	1.1003	2.1322	3.3334	2.5141	2.5265	3.0847	1.7684		2.4972	2.4286	4.0659
H10	2.7803	2.1626	1.1032	2.0911	3.7860	2.5955	3.1382	3.0606	2.4972		1.7867	2.3317
H11	3.4943	2.1619	1.1017	2.0901	4.3234	3.8009	3.8304	2.4815	2.4286	1.7867		2.3472
H12	3.8139	3.2368	1.9691	0.9631	4.8428	4.0629	3.4942	3.5068	4.0659	2.3317	2.3472

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	113.186	C1	C2	H8	110.099
C1	C2	H9	110.124	C2	C1	H5	110.968
C2	C1	H6	110.855	C2	C1	H7	110.793
C2	C3	O4	108.114	C2	C3	H10	109.980
C2	C3	H11	110.019	C3	C2	H8	108.423
C3	C2	H9	107.782	C3	O4	H12	108.765
O4	C3	H10	110.228	O4	C3	H11	110.243
H5	C1	H6	107.838	H5	C1	H7	108.249
H6	C1	H7	108.018	H8	C2	H9	107.007
H10	C3	H11	108.257

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.937
2	C	0.314
3	C	2.256
4	O	-0.799
5	H	-0.365
6	H	-0.282
7	H	-0.186
8	H	-0.469
9	H	-0.657
10	H	-0.540
11	H	-0.638
12	H	0.427

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

	x	y	z	Total
	0.603	1.017	0.949	1.516
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.685	-0.072	1.964
y	-0.072	-27.914	-0.518
z	1.964	-0.518	-27.473

Traceless
	x	y	z
x	4.008	-0.072	1.964
y	-0.072	-2.334	-0.518
z	1.964	-0.518	-1.674

Polar
3z²-r²	-3.347
x²-y²	4.228
xy	-0.072
xz	1.964
yz	-0.518

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

	x	y	z
x	7.420	0.075	0.061
y	0.075	6.746	-0.004
z	0.061	-0.004	6.319

<r²> (average value of r²) Å²

<r²>	96.122
(<r²>)^1/2	9.804

	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/daug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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