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	-37.694550
Energy at 298.15K
HF Energy	-37.694550
Nuclear repulsion energy	77.145283

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	3798	3798	5.96	134.00	0.30	0.46
2	A	3181	3181	57.43	23.50	0.74	0.85
3	A	3160	3160	104.72	40.41	0.60	0.75
4	A	3138	3138	19.80	78.48	0.75	0.86
5	A	3089	3089	114.80	113.65	0.14	0.24
6	A	3075	3075	36.51	149.98	0.21	0.34
7	A	3063	3063	48.33	79.76	0.04	0.08
8	A	3025	3025	98.07	112.60	0.11	0.20
9	A	1543	1543	3.40	6.85	0.73	0.85
10	A	1533	1533	13.93	8.65	0.74	0.85
11	A	1518	1518	11.99	19.38	0.75	0.86
12	A	1505	1505	5.56	16.67	0.72	0.84
13	A	1457	1457	5.97	2.88	0.12	0.21
14	A	1441	1441	8.26	1.84	0.46	0.63
15	A	1404	1404	2.37	1.72	0.49	0.66
16	A	1328	1328	11.07	25.06	0.71	0.83
17	A	1272	1272	0.85	12.12	0.74	0.85
18	A	1240	1240	32.44	8.22	0.75	0.86
19	A	1166	1166	5.25	2.83	0.43	0.60
20	A	1128	1128	6.07	7.48	0.48	0.65
21	A	1094	1094	40.55	5.73	0.57	0.73
22	A	986	986	75.81	7.67	0.56	0.72
23	A	943	943	5.27	1.53	0.68	0.81
24	A	884	884	1.88	14.69	0.12	0.21
25	A	788	788	1.63	1.41	0.38	0.55
26	A	473	473	10.64	0.27	0.68	0.81
27	A	329	329	27.58	1.31	0.65	0.79
28	A	287	287	165.17	7.43	0.74	0.85
29	A	222	222	3.80	0.06	0.71	0.83
30	A	140	140	8.10	0.31	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 24103.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 24103.5 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
0.46231	0.16755	0.14131

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	-1.547	-0.530	0.135
C2	-0.645	0.648	-0.306
C3	0.763	0.569	0.309
O4	1.399	-0.641	-0.218
H5	-2.545	-0.458	-0.329
H6	-1.680	-0.534	1.231
H7	-1.093	-1.488	-0.158
H8	-0.542	0.654	-1.404
H9	-1.100	1.610	-0.011
H10	0.695	0.517	1.412
H11	1.353	1.461	0.029
H12	2.295	-0.758	0.155

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5484	2.5643	2.9696	1.1021	1.1043	1.1001	2.1859	2.1914	2.7851	3.5197	3.8490
C2	1.5484		1.5384	2.4185	2.1986	2.1986	2.1879	1.1022	1.1043	2.1831	2.1831	3.2915
C3	2.5643	1.5384		1.4649	3.5216	2.8351	2.8094	2.1547	2.1582	1.1068	1.1053	2.0325
O4	2.9696	2.4185	1.4649		3.9496	3.4051	2.6326	2.6175	3.3701	2.1199	2.1167	0.9774
H5	1.1021	2.1986	3.5216	3.9496		1.7849	1.7882	2.5301	2.5429	3.8050	4.3595	4.8729
H6	1.1043	2.1986	2.8351	3.4051	1.7849		1.7847	3.1061	2.5450	2.6040	3.8245	4.1244
H7	1.1001	2.1879	2.8094	2.6326	1.7882	1.7847		2.5380	3.1018	3.1116	3.8358	3.4795
H8	2.1859	1.1022	2.1547	2.6175	2.5301	3.1061	2.5380		1.7794	3.0788	2.5097	3.5316
H9	2.1914	1.1043	2.1582	3.3701	2.5429	2.5450	3.1018	1.7794		2.5383	2.4585	4.1428
H10	2.7851	2.1831	1.1068	2.1199	3.8050	2.6040	3.1116	3.0788	2.5383		1.7988	2.4010
H11	3.5197	2.1831	1.1053	2.1167	4.3595	3.8245	3.8358	2.5097	2.4585	1.7988		2.4134
H12	3.8490	3.2915	2.0325	0.9774	4.8729	4.1244	3.4795	3.5316	4.1428	2.4010	2.4134

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	112.343	C1	C2	H8	109.969
C1	C2	H9	110.272	C2	C1	H5	110.972
C2	C1	H6	110.840	C2	C1	H7	110.252
C2	C3	O4	107.244	C2	C3	H10	110.172
C2	C3	H11	110.259	C3	C2	H8	108.234
C3	C2	H9	108.379	C3	O4	H12	111.079
O4	C3	H10	110.259	O4	C3	H11	110.091
H5	C1	H6	107.986	H5	C1	H7	108.584
H6	C1	H7	108.112	H8	C2	H9	107.495
H10	C3	H11	108.811

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.457
2	C	-0.093
3	C	-0.238
4	O	-0.478
5	H	0.149
6	H	0.110
7	H	0.170
8	H	0.121
9	H	0.113
10	H	0.120
11	H	0.148
12	H	0.334

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

	x	y	z	Total
	0.809	1.316	1.312	2.027
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.923	0.023	2.325
y	0.023	-26.802	-0.703
z	2.325	-0.703	-26.405

Traceless
	x	y	z
x	4.680	0.023	2.325
y	0.023	-2.638	-0.703
z	2.325	-0.703	-2.042

Polar
3z²-r²	-4.084
x²-y²	4.879
xy	0.023
xz	2.325
yz	-0.703

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

	x	y	z
x	5.818	-0.101	0.158
y	-0.101	5.127	0.088
z	0.158	0.088	4.662

<r²> (average value of r²) Å²

<r²>	82.559
(<r²>)^1/2	9.086

	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)