CCCBDB calculation results Page

using model chemistry: HF/aug-cc-pVQZ

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 HF/aug-cc-pVQZ

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

Geometric Data calculated at HF/aug-cc-pVQZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/aug-cc-pVQZ

	hartrees
Energy at 0K	-193.206348
Energy at 298.15K
HF Energy	-193.206348
Nuclear repulsion energy	133.416264

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 HF/aug-cc-pVQZ

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	4182	3799	61.08	87.56	0.23	0.37
2	A	3237	2941	43.25	32.37	0.69	0.81
3	A	3209	2915	82.26	56.66	0.46	0.63
4	A	3185	2894	31.71	77.02	0.67	0.80
5	A	3163	2874	63.59	220.17	0.04	0.08
6	A	3154	2865	70.75	130.07	0.14	0.24
7	A	3144	2857	8.15	68.69	0.66	0.79
8	A	3124	2838	60.08	93.84	0.14	0.24
9	A	1648	1497	2.50	3.17	0.73	0.85
10	A	1625	1476	7.84	1.15	0.72	0.84
11	A	1611	1464	6.21	5.58	0.74	0.85
12	A	1600	1453	1.24	7.46	0.71	0.83
13	A	1582	1437	5.99	1.07	0.08	0.15
14	A	1539	1399	2.42	0.50	0.72	0.84
15	A	1500	1363	2.04	0.73	0.72	0.84
16	A	1430	1299	23.54	5.11	0.68	0.81
17	A	1382	1256	2.47	2.60	0.72	0.84
18	A	1347	1224	58.94	0.58	0.48	0.65
19	A	1262	1146	10.01	1.37	0.12	0.21
20	A	1210	1099	14.47	4.39	0.55	0.71
21	A	1149	1044	62.42	2.70	0.53	0.69
22	A	1064	966	25.04	4.75	0.74	0.85
23	A	996	905	2.21	0.58	0.71	0.83
24	A	910	827	1.41	14.24	0.09	0.17
25	A	832	756	0.83	0.79	0.19	0.32
26	A	511	464	9.01	0.24	0.57	0.72
27	A	347	315	7.38	0.32	0.19	0.32
28	A	267	242	116.97	1.28	0.72	0.84
29	A	241	219	3.70	0.06	0.39	0.56
30	A	150	136	7.43	0.12	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 25300.2 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 22985.2 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 HF/aug-cc-pVQZ

A	B	C
0.49465	0.16971	0.14432

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

Geometric Data calculated at HF/aug-cc-pVQZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.550	-0.508	0.125
C2	-0.629	0.635	-0.287
C3	0.768	0.529	0.293
O4	1.390	-0.623	-0.213
H5	-2.535	-0.382	-0.308
H6	-1.666	-0.547	1.203
H7	-1.158	-1.461	-0.203
H8	-0.550	0.675	-1.367
H9	-1.052	1.582	0.034
H10	0.716	0.485	1.378
H11	1.341	1.413	0.026
H12	2.249	-0.718	0.152

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5246	2.5455	2.9622	1.0833	1.0849	1.0812	2.1507	2.1507	2.7735	3.4725	3.8054
C2	1.5246		1.5161	2.3802	2.1607	2.1653	2.1629	1.0845	1.0856	2.1453	2.1407	3.2103
C3	2.5455	1.5161		1.4035	3.4792	2.8122	2.8135	2.1251	2.1184	1.0876	1.0864	1.9411
O4	2.9622	2.3802	1.4035		3.9343	3.3685	2.6825	2.6046	3.2995	2.0524	2.0505	0.9379
H5	1.0833	2.1607	3.4792	3.9343		1.7512	1.7528	2.4857	2.4850	3.7636	4.2845	4.8184
H6	1.0849	2.1653	2.8122	3.3685	1.7512		1.7521	3.0564	2.5049	2.6010	3.7766	4.0567
H7	1.0812	2.1629	2.8135	2.6825	1.7528	1.7521		2.5069	3.0538	3.1299	3.8150	3.5053
H8	2.1507	1.0845	2.1251	2.6046	2.4857	3.0564	2.5069		1.7432	3.0295	2.4622	3.4765
H9	2.1507	1.0856	2.1184	3.2995	2.4850	2.5049	3.0538	1.7432		2.4770	2.3984	4.0248
H10	2.7735	2.1453	1.0876	2.0524	3.7636	2.6010	3.1299	3.0295	2.4770		1.7554	2.3021
H11	3.4725	2.1407	1.0864	2.0505	4.2845	3.7766	3.8150	2.4622	2.3984	1.7554		2.3198
H12	3.8054	3.2103	1.9411	0.9379	4.8184	4.0567	3.5053	3.4765	4.0248	2.3021	2.3198

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	113.678	C1	C2	H8	109.886
C1	C2	H9	109.822	C2	C1	H5	110.759
C2	C1	H6	111.033	C2	C1	H7	111.062
C2	C3	O4	109.159	C2	C3	H10	109.863
C2	C3	H11	109.574	C3	C2	H8	108.454
C3	C2	H9	107.875	C3	O4	H12	110.413
O4	C3	H10	110.307	O4	C3	H11	110.230
H5	C1	H6	107.738	H5	C1	H7	108.144
H6	C1	H7	107.972	H8	C2	H9	106.883
H10	C3	H11	107.690

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.815
2	C	-0.465
3	C	0.001
4	O	-0.765
5	H	0.290
6	H	0.210
7	H	0.255
8	H	0.242
9	H	0.259
10	H	0.221
11	H	0.276
12	H	0.292

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

	x	y	z	Total
	0.672	1.006	1.001	1.571
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.020	-0.090	2.007
y	-0.090	-27.373	-0.578
z	2.007	-0.578	-26.898

Traceless
	x	y	z
x	4.115	-0.090	2.007
y	-0.090	-2.415	-0.578
z	2.007	-0.578	-1.701

Polar
3z²-r²	-3.402
x²-y²	4.353
xy	-0.090
xz	2.007
yz	-0.578

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

	x	y	z
x	6.701	0.082	0.062
y	0.082	6.095	-0.008
z	0.062	-0.008	5.745

<r²> (average value of r²) Å²

<r²>	95.086
(<r²>)^1/2	9.751

	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: HF/aug-cc-pVQZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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