CCCBDB calculation results Page

using model chemistry: mPW1PW91/aug-cc-pVTZ

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/aug-cc-pVTZ

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

Geometric Data calculated at mPW1PW91/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVTZ

	hartrees
Energy at 0K	-194.382790
Energy at 298.15K
HF Energy	-194.382790
Nuclear repulsion energy	133.029307

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/aug-cc-pVTZ

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	3895	3732	35.87	106.57	0.22	0.36
2	A	3138	3007	22.01	34.43	0.75	0.86
3	A	3117	2987	41.98	56.33	0.54	0.70
4	A	3086	2956	18.40	82.14	0.69	0.82
5	A	3052	2924	48.99	143.20	0.05	0.10
6	A	3050	2922	25.35	170.77	0.02	0.03
7	A	3026	2899	31.53	90.74	0.73	0.85
8	A	2994	2868	60.75	133.55	0.08	0.14
9	A	1519	1456	3.30	3.51	0.68	0.81
10	A	1507	1444	8.18	2.01	0.74	0.85
11	A	1494	1431	7.60	6.22	0.75	0.85
12	A	1476	1414	3.07	6.73	0.75	0.85
13	A	1451	1390	4.46	0.57	0.21	0.34
14	A	1411	1352	3.96	0.23	0.66	0.80
15	A	1381	1323	0.77	0.77	0.71	0.83
16	A	1327	1272	18.39	4.64	0.72	0.84
17	A	1276	1222	0.81	2.87	0.71	0.83
18	A	1248	1195	35.49	1.71	0.24	0.38
19	A	1164	1115	5.47	1.39	0.13	0.23
20	A	1132	1085	21.66	3.75	0.49	0.66
21	A	1080	1034	36.74	2.38	0.67	0.80
22	A	996	955	47.08	2.90	0.72	0.84
23	A	927	888	1.85	0.24	0.60	0.75
24	A	877	840	1.71	10.87	0.09	0.16
25	A	772	740	0.70	0.27	0.36	0.53
26	A	476	456	7.98	0.23	0.49	0.66
27	A	324	310	6.25	0.36	0.30	0.47
28	A	243	233	102.88	1.55	0.73	0.84
29	A	219	210	1.72	0.08	0.38	0.55
30	A	141	135	8.48	0.14	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 23897.7 cm^-1
Scaled (by 0.9581) Zero Point Vibrational Energy (zpe) 22896.4 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/aug-cc-pVTZ

A	B	C
0.48835	0.17039	0.14461

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

Geometric Data calculated at mPW1PW91/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.542	-0.511	0.127
C2	-0.632	0.633	-0.290
C3	0.761	0.538	0.293
O4	1.389	-0.627	-0.216
H5	-2.531	-0.408	-0.319
H6	-1.667	-0.538	1.211
H7	-1.128	-1.469	-0.185
H8	-0.547	0.668	-1.378
H9	-1.061	1.589	0.022
H10	0.701	0.494	1.388
H11	1.336	1.431	0.025
H12	2.257	-0.710	0.179

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5200	2.5353	2.9531	1.0901	1.0918	1.0888	2.1550	2.1565	2.7624	3.4731	3.8039
C2	1.5200		1.5125	2.3829	2.1664	2.1668	2.1626	1.0926	1.0929	2.1475	2.1466	3.2200
C3	2.5353	1.5125		1.4184	3.4793	2.8092	2.7971	2.1264	2.1208	1.0973	1.0959	1.9517
O4	2.9531	2.3829	1.4184		3.9278	3.3741	2.6548	2.6031	3.3123	2.0744	2.0733	0.9570
H5	1.0901	2.1664	3.4793	3.9278		1.7619	1.7637	2.4935	2.5030	3.7651	4.2961	4.8231
H6	1.0918	2.1668	2.8092	3.3741	1.7619		1.7622	3.0680	2.5107	2.5890	3.7814	4.0606
H7	1.0888	2.1626	2.7971	2.6548	1.7637	1.7622		2.5155	3.0654	3.1101	3.8116	3.4881
H8	2.1550	1.0926	2.1264	2.6031	2.4935	3.0680	2.5155		1.7530	3.0402	2.4697	3.4908
H9	2.1565	1.0929	2.1208	3.3123	2.5030	2.5107	3.0654	1.7530		2.4847	2.4023	4.0397
H10	2.7624	2.1475	1.0973	2.0744	3.7651	2.5890	3.1101	3.0402	2.4847		1.7718	2.3087
H11	3.4731	2.1466	1.0959	2.0733	4.2961	3.7814	3.8116	2.4697	2.4023	1.7718		2.3363
H12	3.8039	3.2200	1.9517	0.9570	4.8231	4.0606	3.4881	3.4908	4.0397	2.3087	2.3363

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	113.448	C1	C2	H8	110.072
C1	C2	H9	110.172	C2	C1	H5	111.133
C2	C1	H6	111.054	C2	C1	H7	110.899
C2	C3	O4	108.743	C2	C3	H10	109.718
C2	C3	H11	109.727	C3	C2	H8	108.340
C3	C2	H9	107.887	C3	O4	H12	108.947
O4	C3	H10	110.439	O4	C3	H11	110.438
H5	C1	H6	107.709	H5	C1	H7	108.078
H6	C1	H7	107.823	H8	C2	H9	106.667
H10	C3	H11	107.768

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.678
2	C	-0.206
3	C	-0.043
4	O	-0.447
5	H	0.174
6	H	0.199
7	H	0.245
8	H	0.180
9	H	0.145
10	H	0.192
11	H	0.163
12	H	0.075

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

	x	y	z	Total
	0.611	0.943	0.955	1.474
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.089	-0.149	2.001
y	-0.149	-27.298	-0.571
z	2.001	-0.571	-26.889

Traceless
	x	y	z
x	4.004	-0.149	2.001
y	-0.149	-2.308	-0.571
z	2.001	-0.571	-1.696

Polar
3z²-r²	-3.392
x²-y²	4.208
xy	-0.149
xz	2.001
yz	-0.571

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

	x	y	z
x	7.289	0.092	0.074
y	0.092	6.593	-0.010
z	0.074	-0.010	6.188

<r²> (average value of r²) Å²

<r²>	95.093
(<r²>)^1/2	9.752

	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/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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