CCCBDB calculation results Page

using model chemistry: wB97X-D/CEP-31G*

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-31G*

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/CEP-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/CEP-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/CEP-31G*

	hartrees
Energy at 0K	-37.746979
Energy at 298.15K
HF Energy	-37.746979
Nuclear repulsion energy	77.573920

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-31G*

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	3897	3897	16.23	107.10	0.30	0.47
2	A	3162	3162	57.64	26.81	0.70	0.83
3	A	3139	3139	97.35	44.42	0.59	0.74
4	A	3121	3121	21.02	87.93	0.73	0.85
5	A	3082	3082	55.57	177.31	0.04	0.08
6	A	3070	3070	55.02	80.42	0.07	0.12
7	A	3052	3052	76.71	81.23	0.72	0.84
8	A	3017	3017	98.05	112.72	0.11	0.20
9	A	1535	1535	2.59	4.81	0.72	0.84
10	A	1520	1520	11.20	6.06	0.71	0.83
11	A	1507	1507	9.75	16.80	0.75	0.86
12	A	1491	1491	3.22	16.13	0.68	0.81
13	A	1466	1466	2.62	1.68	0.13	0.23
14	A	1433	1433	5.34	2.69	0.28	0.44
15	A	1377	1377	1.64	1.86	0.52	0.68
16	A	1333	1333	31.09	19.44	0.72	0.84
17	A	1273	1273	2.89	10.72	0.74	0.85
18	A	1255	1255	44.04	3.61	0.71	0.83
19	A	1164	1164	6.09	2.16	0.41	0.58
20	A	1130	1130	20.51	6.60	0.48	0.65
21	A	1087	1087	35.53	4.42	0.63	0.77
22	A	999	999	40.91	5.63	0.72	0.84
23	A	928	928	3.22	0.70	0.75	0.86
24	A	878	878	1.88	12.21	0.15	0.27
25	A	771	771	0.86	0.80	0.56	0.72
26	A	473	473	8.81	0.22	0.64	0.78
27	A	333	333	33.65	1.10	0.65	0.79
28	A	289	289	111.41	4.05	0.73	0.84
29	A	237	237	2.71	0.04	0.63	0.77
30	A	146	146	5.87	0.24	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 24080.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 24080.8 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-31G*

A	B	C
0.47193	0.16855	0.14246

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

Geometric Data calculated at wB97X-D/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.548	-0.521	0.130
C2	-0.639	0.651	-0.295
C3	0.771	0.546	0.300
O4	1.390	-0.639	-0.221
H5	-2.551	-0.424	-0.316
H6	-1.664	-0.549	1.228
H7	-1.117	-1.481	-0.191
H8	-0.550	0.681	-1.393
H9	-1.078	1.611	0.026
H10	0.708	0.498	1.405
H11	1.360	1.442	0.026
H12	2.268	-0.716	0.178

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5432	2.5591	2.9612	1.1022	1.1041	1.1002	2.1823	2.1855	2.7850	3.5109	3.8214
C2	1.5432		1.5343	2.4051	2.1940	2.1933	2.1876	1.1022	1.1033	2.1745	2.1741	3.2465
C3	2.5591	1.5343		1.4347	3.5159	2.8273	2.8137	2.1523	2.1517	1.1081	1.1068	1.9610
O4	2.9612	2.4051	1.4347		3.9482	3.3816	2.6446	2.6230	3.3487	2.0984	2.0961	0.9676
H5	1.1022	2.1940	3.5159	3.9482		1.7846	1.7865	2.5272	2.5350	3.7995	4.3477	4.8534
H6	1.1041	2.1933	2.8273	3.3816	1.7846		1.7834	3.1023	2.5400	2.5994	3.8156	4.0735
H7	1.1002	2.1876	2.8137	2.6446	1.7865	1.7834		2.5383	3.0997	3.1299	3.8381	3.4900
H8	2.1823	1.1022	2.1523	2.6230	2.5272	3.1023	2.5383		1.7770	3.0738	2.4990	3.5157
H9	2.1855	1.1033	2.1517	3.3487	2.5350	2.5400	3.0997	1.7770		2.5161	2.4446	4.0781
H10	2.7850	2.1745	1.1081	2.0984	3.7995	2.5994	3.1299	3.0738	2.5161		1.7941	2.3265
H11	3.5109	2.1741	1.1068	2.0961	4.3477	3.8156	3.8381	2.4990	2.4446	1.7941		2.3456
H12	3.8214	3.2465	1.9610	0.9676	4.8534	4.0735	3.4900	3.5157	4.0781	2.3265	2.3456

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	112.514	C1	C2	H8	110.040
C1	C2	H9	110.229	C2	C1	H5	110.967
C2	C1	H6	110.796	C2	C1	H7	110.574
C2	C3	O4	108.158	C2	C3	H10	109.706
C2	C3	H11	109.748	C3	C2	H8	108.324
C3	C2	H9	108.220	C3	O4	H12	107.846
O4	C3	H10	110.568	O4	C3	H11	110.463
H5	C1	H6	107.972	H5	C1	H7	108.415
H6	C1	H7	108.009	H8	C2	H9	107.351
H10	C3	H11	108.195

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.483
2	C	-0.106
3	C	-0.247
4	O	-0.491
5	H	0.160
6	H	0.119
7	H	0.167
8	H	0.120
9	H	0.122
10	H	0.114
11	H	0.146
12	H	0.380

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

	x	y	z	Total
	0.741	1.072	1.107	1.710
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.136	-0.159	2.110
y	-0.159	-26.625	-0.554
z	2.110	-0.554	-26.141

Traceless
	x	y	z
x	4.247	-0.159	2.110
y	-0.159	-2.486	-0.554
z	2.110	-0.554	-1.761

Polar
3z²-r²	-3.522
x²-y²	4.489
xy	-0.159
xz	2.110
yz	-0.554

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

	x	y	z
x	6.005	0.031	0.151
y	0.031	5.261	0.034
z	0.151	0.034	4.843

<r²> (average value of r²) Å²

<r²>	81.932
(<r²>)^1/2	9.052

	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-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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