CCCBDB calculation results Page

using model chemistry: wB97X-D/3-21G

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/3-21G

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/3-21G

	hartrees
Energy at 0K	-193.228394
Energy at 298.15K
HF Energy	-193.228394
Nuclear repulsion energy	132.502732

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/3-21G

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	3621	3621	1.52	139.68	0.32	0.48
2	A	3187	3187	13.13	26.32	0.73	0.84
3	A	3154	3154	41.56	42.46	0.61	0.76
4	A	3137	3137	8.89	91.24	0.69	0.82
5	A	3098	3098	28.02	98.41	0.10	0.18
6	A	3079	3079	24.42	82.67	0.05	0.10
7	A	3053	3053	59.56	80.40	0.75	0.86
8	A	3018	3018	51.63	88.64	0.15	0.26
9	A	1594	1594	4.29	7.10	0.69	0.81
10	A	1584	1584	9.07	17.29	0.75	0.86
11	A	1565	1565	11.02	28.46	0.75	0.86
12	A	1546	1546	6.20	16.50	0.75	0.86
13	A	1487	1487	6.28	1.70	0.56	0.72
14	A	1455	1455	13.21	3.01	0.71	0.83
15	A	1424	1424	0.12	4.30	0.75	0.86
16	A	1370	1370	15.43	17.83	0.73	0.84
17	A	1302	1302	4.20	10.14	0.75	0.85
18	A	1283	1283	31.70	13.79	0.72	0.84
19	A	1179	1179	5.24	3.64	0.61	0.76
20	A	1148	1148	2.46	2.33	0.64	0.78
21	A	1067	1067	33.79	2.98	0.64	0.78
22	A	998	998	55.39	3.51	0.62	0.77
23	A	969	969	7.06	2.68	0.74	0.85
24	A	882	882	3.43	10.74	0.18	0.31
25	A	805	805	1.97	1.36	0.40	0.58
26	A	493	493	8.70	0.41	0.54	0.70
27	A	339	339	12.26	0.47	0.66	0.80
28	A	271	271	138.86	7.60	0.74	0.85
29	A	249	249	3.79	0.23	0.71	0.83
30	A	164	164	7.73	0.10	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 24260.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 24260.0 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/3-21G

A	B	C
0.45401	0.17839	0.14742

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

Geometric Data calculated at wB97X-D/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.489	-0.544	0.137
C2	-0.646	0.666	-0.294
C3	0.762	0.579	0.293
O4	1.341	-0.650	-0.226
H5	-2.467	-0.543	-0.354
H6	-1.645	-0.536	1.222
H7	-0.949	-1.455	-0.130
H8	-0.557	0.686	-1.385
H9	-1.112	1.603	0.030
H10	0.693	0.566	1.391
H11	1.348	1.461	-0.005
H12	2.206	-0.798	0.220

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5370	2.5208	2.8548	1.0940	1.0961	1.0918	2.1675	2.1830	2.7511	3.4770	3.7046
C2	1.5370		1.5278	2.3839	2.1867	2.1772	2.1489	1.0946	1.0955	2.1546	2.1657	3.2467
C3	2.5208	1.5278		1.4540	3.4790	2.8107	2.6915	2.1365	2.1515	1.1006	1.0996	1.9968
O4	2.8548	2.3839	1.4540		3.8112	3.3200	2.4289	2.5939	3.3402	2.1241	2.1224	0.9843
H5	1.0940	2.1867	3.4790	3.8112		1.7771	1.7848	2.4942	2.5670	3.7764	4.3232	4.7148
H6	1.0961	2.1772	2.8107	3.3200	1.7771		1.7771	3.0774	2.5057	2.5904	3.8011	3.9879
H7	1.0918	2.1489	2.6915	2.4289	1.7848	1.7771		2.5120	3.0666	3.0160	3.7139	3.2415
H8	2.1675	1.0946	2.1365	2.5939	2.4942	3.0774	2.5120		1.7753	3.0466	2.4765	3.5227
H9	2.1830	1.0955	2.1515	3.3402	2.5670	2.5057	3.0666	1.7753		2.4871	2.4641	4.1000
H10	2.7511	2.1546	1.1006	2.1241	3.7764	2.5904	3.0160	3.0466	2.4871		1.7825	2.3499
H11	3.4770	2.1657	1.0996	2.1224	4.3232	3.8011	3.7139	2.4765	2.4641	1.7825		2.4270
H12	3.7046	3.2467	1.9968	0.9843	4.7148	3.9879	3.2415	3.5227	4.1000	2.3499	2.4270

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	110.677	C1	C2	H8	109.764
C1	C2	H9	110.938	C2	C1	H5	111.319
C2	C1	H6	110.438	C2	C1	H7	108.472
C2	C3	O4	106.142	C2	C3	H10	109.037
C2	C3	H11	109.964	C3	C2	H8	107.979
C3	C2	H9	109.095	C3	O4	H12	108.418
O4	C3	H10	111.758	O4	C3	H11	111.682
H5	C1	H6	108.472	H5	C1	H7	109.475
H6	C1	H7	108.623	H8	C2	H9	108.308
H10	C3	H11	108.223

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.609
2	C	-0.443
3	C	-0.157
4	O	-0.578
5	H	0.201
6	H	0.193
7	H	0.237
8	H	0.226
9	H	0.202
10	H	0.184
11	H	0.190
12	H	0.354

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

	x	y	z	Total
	0.965	0.899	1.181	1.770
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.250	-0.361	2.230
y	-0.361	-26.504	-0.711
z	2.230	-0.711	-26.377

Traceless
	x	y	z
x	4.190	-0.361	2.230
y	-0.361	-2.191	-0.711
z	2.230	-0.711	-1.999

Polar
3z²-r²	-3.999
x²-y²	4.254
xy	-0.361
xz	2.230
yz	-0.711

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

	x	y	z
x	5.561	-0.088	0.158
y	-0.088	4.930	0.034
z	0.158	0.034	4.644

<r²> (average value of r²) Å²

<r²>	93.467
(<r²>)^1/2	9.668

	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/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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