CCCBDB calculation results Page

using model chemistry: wB97X-D/CEP-121G*

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 wB97X-D/CEP-121G*

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/CEP-121G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/CEP-121G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/CEP-121G*

	hartrees
Energy at 0K	-37.760661
Energy at 298.15K
HF Energy	-37.760661
Nuclear repulsion energy	77.787931

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 wB97X-D/CEP-121G*

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	3873	3873	13.23	114.07	0.31	0.47
2	A	3135	3135	43.96	37.32	0.74	0.85
3	A	3111	3111	80.19	54.03	0.57	0.73
4	A	3086	3086	26.46	94.15	0.74	0.85
5	A	3051	3051	49.69	180.60	0.04	0.08
6	A	3043	3043	56.18	82.51	0.08	0.15
7	A	3020	3020	64.91	101.35	0.75	0.86
8	A	2986	2986	88.99	122.61	0.12	0.21
9	A	1540	1540	2.94	5.40	0.71	0.83
10	A	1526	1526	9.20	5.75	0.75	0.85
11	A	1514	1514	9.63	15.89	0.75	0.86
12	A	1496	1496	2.92	15.27	0.72	0.84
13	A	1466	1466	2.99	2.96	0.17	0.29
14	A	1434	1434	5.07	1.43	0.62	0.76
15	A	1385	1385	1.42	1.36	0.72	0.84
16	A	1334	1334	27.73	14.23	0.73	0.84
17	A	1279	1279	1.21	8.63	0.75	0.86
18	A	1257	1257	51.15	3.15	0.61	0.76
19	A	1166	1166	6.75	0.80	0.15	0.27
20	A	1131	1131	14.98	5.72	0.60	0.75
21	A	1082	1082	45.95	3.11	0.63	0.77
22	A	998	998	38.90	5.74	0.75	0.86
23	A	931	931	2.51	0.29	0.75	0.85
24	A	873	873	2.16	11.55	0.16	0.27
25	A	778	778	0.77	0.63	0.63	0.77
26	A	477	477	9.54	0.22	0.47	0.64
27	A	331	331	17.37	0.59	0.47	0.64
28	A	276	276	121.84	3.04	0.73	0.85
29	A	234	234	2.50	0.06	0.38	0.55
30	A	146	146	6.15	0.15	0.70	0.82

Unscaled Zero Point Vibrational Energy (zpe) 23978.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23978.7 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 wB97X-D/CEP-121G*

A	B	C
0.47632	0.16881	0.14277

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

Geometric Data calculated at wB97X-D/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.548	-0.519	0.129
C2	-0.638	0.646	-0.292
C3	0.769	0.545	0.296
O4	1.392	-0.637	-0.220
H5	-2.543	-0.424	-0.321
H6	-1.673	-0.544	1.220
H7	-1.118	-1.476	-0.183
H8	-0.553	0.681	-1.386
H9	-1.075	1.602	0.027
H10	0.708	0.502	1.397
H11	1.352	1.440	0.023
H12	2.264	-0.717	0.184

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5370	2.5552	2.9625	1.0965	1.0983	1.0945	2.1737	2.1760	2.7819	3.5011	3.8170
C2	1.5370		1.5286	2.4021	2.1851	2.1849	2.1786	1.0978	1.0989	2.1649	2.1657	3.2409
C3	2.5552	1.5286		1.4323	3.5059	2.8289	2.8073	2.1445	2.1422	1.1034	1.1020	1.9595
O4	2.9625	2.4021	1.4323		3.9419	3.3873	2.6474	2.6228	3.3402	2.0926	2.0908	0.9642
H5	1.0965	2.1851	3.5059	3.9419		1.7738	1.7762	2.5128	2.5267	3.7919	4.3318	4.8421
H6	1.0983	2.1849	2.8289	3.3873	1.7738		1.7734	3.0897	2.5276	2.6064	3.8103	4.0743
H7	1.0945	2.1786	2.8073	2.6474	1.7762	1.7734		2.5337	3.0861	3.1222	3.8275	3.4861
H8	2.1737	1.0978	2.1445	2.6228	2.5128	3.0897	2.5337		1.7659	3.0612	2.4885	3.5148
H9	2.1760	1.0989	2.1422	3.3402	2.5267	2.5276	3.0861	1.7659		2.5032	2.4321	4.0678
H10	2.7819	2.1649	1.1034	2.0926	3.7919	2.6064	3.1222	3.0612	2.5032		1.7841	2.3191
H11	3.5011	2.1657	1.1020	2.0908	4.3318	3.8103	3.8275	2.4885	2.4321	1.7841		2.3467
H12	3.8170	3.2409	1.9595	0.9642	4.8421	4.0743	3.4861	3.5148	4.0678	2.3191	2.3467

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	112.922	C1	C2	H8	110.061
C1	C2	H9	110.179	C2	C1	H5	111.039
C2	C1	H6	110.916	C2	C1	H7	110.642
C2	C3	O4	108.392	C2	C3	H10	109.622
C2	C3	H11	109.764	C3	C2	H8	108.355
C3	C2	H9	108.115	C3	O4	H12	108.107
O4	C3	H10	110.562	O4	C3	H11	110.501
H5	C1	H6	107.841	H5	C1	H7	108.330
H6	C1	H7	107.953	H8	C2	H9	107.008
H10	C3	H11	107.995

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.572
2	C	-0.273
3	C	-0.139
4	O	-0.576
5	H	0.180
6	H	0.155
7	H	0.196
8	H	0.169
9	H	0.162
10	H	0.134
11	H	0.153
12	H	0.410

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

	x	y	z	Total
	0.793	1.013	1.073	1.675
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.401	-0.174	2.191
y	-0.174	-27.125	-0.605
z	2.191	-0.605	-26.732

Traceless
	x	y	z
x	4.527	-0.174	2.191
y	-0.174	-2.559	-0.605
z	2.191	-0.605	-1.968

Polar
3z²-r²	-3.937
x²-y²	4.724
xy	-0.174
xz	2.191
yz	-0.605

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

	x	y	z
x	6.505	0.033	0.120
y	0.033	5.882	0.034
z	0.120	0.034	5.630

<r²> (average value of r²) Å²

<r²>	81.984
(<r²>)^1/2	9.054

	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: wB97X-D/CEP-121G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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