CCCBDB calculation results Page

using model chemistry: mPW1PW91/Def2TZVPP

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 mPW1PW91/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/Def2TZVPP
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/Def2TZVPP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/Def2TZVPP

	hartrees
Energy at 0K	-194.387137
Energy at 298.15K
HF Energy	-194.387137
Nuclear repulsion energy	133.104540

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 mPW1PW91/Def2TZVPP

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	3909	3909	34.20	106.07	0.25	0.41
2	A	3143	3143	22.07	35.92	0.75	0.86
3	A	3122	3122	42.34	55.34	0.57	0.72
4	A	3090	3090	18.34	84.53	0.70	0.82
5	A	3055	3055	50.45	115.95	0.07	0.12
6	A	3053	3053	22.13	165.32	0.02	0.03
7	A	3026	3026	37.95	90.70	0.74	0.85
8	A	2993	2993	62.00	127.47	0.09	0.16
9	A	1522	1522	3.15	4.53	0.66	0.80
10	A	1509	1509	8.03	3.53	0.75	0.86
11	A	1495	1495	7.63	9.22	0.75	0.86
12	A	1477	1477	3.02	9.09	0.75	0.86
13	A	1456	1456	3.81	1.46	0.14	0.25
14	A	1413	1413	4.23	0.43	0.75	0.86
15	A	1382	1382	0.70	0.98	0.74	0.85
16	A	1329	1329	19.77	7.58	0.73	0.84
17	A	1277	1277	1.14	5.04	0.73	0.85
18	A	1250	1250	36.67	1.99	0.43	0.60
19	A	1165	1165	6.13	1.01	0.08	0.14
20	A	1136	1136	20.85	3.69	0.55	0.71
21	A	1082	1082	36.97	2.56	0.68	0.81
22	A	999	999	45.18	3.23	0.75	0.86
23	A	928	928	2.06	0.20	0.62	0.76
24	A	879	879	1.91	9.95	0.12	0.21
25	A	775	775	0.64	0.29	0.56	0.71
26	A	477	477	7.98	0.21	0.49	0.66
27	A	324	324	5.90	0.27	0.35	0.52
28	A	243	243	105.50	2.38	0.75	0.85
29	A	220	220	1.77	0.05	0.52	0.68
30	A	143	143	8.13	0.15	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 23934.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23934.7 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 mPW1PW91/Def2TZVPP

A	B	C
0.48817	0.17079	0.14489

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

Geometric Data calculated at mPW1PW91/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.540	-0.511	0.127
C2	-0.631	0.634	-0.289
C3	0.762	0.537	0.293
O4	1.387	-0.627	-0.217
H5	-2.528	-0.413	-0.324
H6	-1.670	-0.534	1.211
H7	-1.121	-1.468	-0.179
H8	-0.546	0.669	-1.378
H9	-1.061	1.589	0.022
H10	0.701	0.494	1.388
H11	1.337	1.432	0.026
H12	2.250	-0.716	0.184

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5198	2.5341	2.9488	1.0901	1.0919	1.0889	2.1550	2.1566	2.7610	3.4722	3.7957
C2	1.5198		1.5125	2.3802	2.1669	2.1666	2.1617	1.0927	1.0930	2.1467	2.1464	3.2165
C3	2.5341	1.5125		1.4163	3.4788	2.8111	2.7909	2.1261	2.1219	1.0978	1.0964	1.9486
O4	2.9488	2.3802	1.4163		3.9214	3.3751	2.6455	2.6005	3.3106	2.0749	2.0735	0.9562
H5	1.0901	2.1669	3.4788	3.9214		1.7619	1.7641	2.4919	2.5064	3.7656	4.2964	4.8140
H6	1.0919	2.1666	2.8111	3.3751	1.7619		1.7621	3.0680	2.5085	2.5908	3.7825	4.0566
H7	1.0889	2.1617	2.7909	2.6455	1.7641	1.7621		2.5175	3.0650	3.1030	3.8069	3.4732
H8	2.1550	1.0927	2.1261	2.6005	2.4919	3.0680	2.5175		1.7529	3.0397	2.4695	3.4894
H9	2.1566	1.0930	2.1219	3.3106	2.5064	2.5085	3.0650	1.7529		2.4841	2.4027	4.0377
H10	2.7610	2.1467	1.0978	2.0749	3.7656	2.5908	3.1030	3.0397	2.4841		1.7713	2.3053
H11	3.4722	2.1464	1.0964	2.0735	4.2964	3.7825	3.8069	2.4695	2.4027	1.7713		2.3389
H12	3.7957	3.2165	1.9486	0.9562	4.8140	4.0566	3.4732	3.4894	4.0377	2.3053	2.3389

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	113.379	C1	C2	H8	110.086
C1	C2	H9	110.193	C2	C1	H5	111.186
C2	C1	H6	111.055	C2	C1	H7	110.839
C2	C3	O4	108.677	C2	C3	H10	109.633
C2	C3	H11	109.688	C3	C2	H8	108.317
C3	C2	H9	107.972	C3	O4	H12	108.890
O4	C3	H10	110.597	O4	C3	H11	110.572
H5	C1	H6	107.695	H5	C1	H7	108.111
H6	C1	H7	107.810	H8	C2	H9	106.643
H10	C3	H11	107.663

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.239
2	C	-0.074
3	C	0.002
4	O	-0.335
5	H	0.076
6	H	0.062
7	H	0.092
8	H	0.059
9	H	0.050
10	H	0.059
11	H	0.070
12	H	0.178

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

	x	y	z	Total
	0.675	0.889	0.955	1.469
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.919	-0.242	1.982
y	-0.242	-27.136	-0.568
z	1.982	-0.568	-26.773

Traceless
	x	y	z
x	4.035	-0.242	1.982
y	-0.242	-2.290	-0.568
z	1.982	-0.568	-1.746

Polar
3z²-r²	-3.491
x²-y²	4.217
xy	-0.242
xz	1.982
yz	-0.568

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

	x	y	z
x	6.956	0.094	0.108
y	0.094	6.236	-0.002
z	0.108	-0.002	5.872

<r²> (average value of r²) Å²

<r²>	94.870
(<r²>)^1/2	9.740

	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: mPW1PW91/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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