CCCBDB calculation results Page

using model chemistry: wB97X-D/STO-3G

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/STO-3G

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/STO-3G

	hartrees
Energy at 0K	-191.855821
Energy at 298.15K
HF Energy	-191.855821
Nuclear repulsion energy	130.297218

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/STO-3G

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	3799	3799	40.96	55.74	0.30	0.46
2	A	3530	3530	0.76	16.41	0.74	0.85
3	A	3524	3524	1.99	23.72	0.73	0.84
4	A	3494	3494	1.16	38.78	0.75	0.86
5	A	3387	3387	6.93	32.14	0.10	0.18
6	A	3373	3373	12.81	37.11	0.70	0.82
7	A	3352	3352	2.18	39.15	0.02	0.04
8	A	3272	3272	14.30	37.92	0.14	0.25
9	A	1709	1709	2.26	8.00	0.74	0.85
10	A	1702	1702	3.07	1.26	0.75	0.86
11	A	1697	1697	4.65	22.77	0.75	0.86
12	A	1675	1675	0.47	21.93	0.75	0.86
13	A	1637	1637	4.72	2.92	0.68	0.81
14	A	1594	1594	1.05	5.22	0.73	0.84
15	A	1520	1520	6.26	0.91	0.75	0.86
16	A	1462	1462	19.30	17.60	0.75	0.86
17	A	1393	1393	7.22	7.61	0.73	0.85
18	A	1351	1351	2.26	11.91	0.71	0.83
19	A	1239	1239	0.48	3.75	0.48	0.65
20	A	1231	1231	2.34	2.07	0.59	0.74
21	A	1173	1173	10.13	5.38	0.71	0.83
22	A	1087	1087	9.81	4.43	0.70	0.82
23	A	1010	1010	2.61	0.76	0.63	0.77
24	A	941	941	1.79	9.02	0.20	0.33
25	A	843	843	2.39	0.55	0.44	0.61
26	A	484	484	3.39	0.23	0.66	0.80
27	A	351	351	38.15	4.41	0.74	0.85
28	A	300	300	33.47	3.76	0.73	0.84
29	A	213	213	1.23	0.07	0.67	0.80
30	A	124	124	3.08	0.07	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 26232.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 26232.1 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/STO-3G

A	B	C
0.46523	0.16440	0.13938

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

Geometric Data calculated at wB97X-D/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.561	-0.527	0.140
C2	-0.656	0.648	-0.305
C3	0.775	0.552	0.298
O4	1.415	-0.652	-0.229
H5	-2.554	-0.446	-0.324
H6	-1.686	-0.527	1.232
H7	-1.113	-1.485	-0.157
H8	-0.577	0.659	-1.404
H9	-1.104	1.605	0.008
H10	0.700	0.528	1.409
H11	1.343	1.471	0.027
H12	2.321	-0.620	0.241

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5483	2.5784	3.0014	1.0987	1.0989	1.0984	2.1813	2.1845	2.7993	3.5267	3.8845
C2	1.5483		1.5566	2.4468	2.1902	2.1912	2.1859	1.1015	1.1017	2.1893	2.1874	3.2820
C3	2.5784	1.5566		1.4619	3.5306	2.8445	2.8142	2.1766	2.1733	1.1134	1.1135	1.9408
O4	3.0014	2.4468	1.4619		3.9754	3.4296	2.6621	2.6588	3.3904	2.1411	2.1396	1.0210
H5	1.0987	2.1902	3.5306	3.9754		1.7831	1.7845	2.5088	2.5333	3.8129	4.3567	4.9105
H6	1.0989	2.1912	2.8445	3.4296	1.7831		1.7821	3.0952	2.5259	2.6145	3.8227	4.1283
H7	1.0984	2.1859	2.8142	2.6621	1.7845	1.7821		2.5367	3.0940	3.1287	3.8469	3.5630
H8	2.1813	1.1015	2.1766	2.6588	2.5088	3.0952	2.5367		1.7790	3.0920	2.5286	3.5695
H9	2.1845	1.1017	2.1733	3.3904	2.5333	2.5259	3.0940	1.7790		2.5254	2.4504	4.0907
H10	2.7993	2.1893	1.1134	2.1411	3.8129	2.6145	3.1287	3.0920	2.5254		1.7921	2.3038
H11	3.5267	2.1874	1.1135	2.1396	4.3567	3.8227	3.8469	2.5286	2.4504	1.7921		2.3184
H12	3.8845	3.2820	1.9408	1.0210	4.9105	4.1283	3.5630	3.5695	4.0907	2.3038	2.3184

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	112.283	C1	C2	H8	109.651
C1	C2	H9	109.892	C2	C1	H5	110.514
C2	C1	H6	110.583	C2	C1	H7	110.193
C2	C3	O4	108.275	C2	C3	H10	109.033
C2	C3	H11	108.882	C3	C2	H8	108.730
C3	C2	H9	108.471	C3	O4	H12	101.343
O4	C3	H10	111.772	O4	C3	H11	111.648
H5	C1	H6	108.465	H5	C1	H7	108.624
H6	C1	H7	108.398	H8	C2	H9	107.694
H10	C3	H11	107.171

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.221
2	C	-0.132
3	C	-0.049
4	O	-0.254
5	H	0.072
6	H	0.070
7	H	0.082
8	H	0.076
9	H	0.070
10	H	0.059
11	H	0.059
12	H	0.167

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

	x	y	z	Total
	0.521	0.844	0.844	1.302
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.686	0.339	1.603
y	0.339	-25.022	-0.427
z	1.603	-0.427	-24.473

Traceless
	x	y	z
x	3.061	0.339	1.603
y	0.339	-1.942	-0.427
z	1.603	-0.427	-1.119

Polar
3z²-r²	-2.237
x²-y²	3.336
xy	0.339
xz	1.603
yz	-0.427

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

	x	y	z
x	3.343	-0.212	0.148
y	-0.212	2.730	0.071
z	0.148	0.071	2.493

<r²> (average value of r²) Å²

<r²>	96.707
(<r²>)^1/2	9.834

	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/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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