CCCBDB calculation results Page

using model chemistry: wB97X-D/6-31G

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/6-31G

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/6-31G

	hartrees
Energy at 0K	-194.233732
Energy at 298.15K
HF Energy	-194.233732
Nuclear repulsion energy	132.138834

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/6-31G

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	3762	3762	6.87	132.76	0.31	0.48
2	A	3173	3173	23.51	38.43	0.74	0.85
3	A	3142	3142	58.40	51.03	0.56	0.72
4	A	3116	3116	18.91	86.60	0.75	0.86
5	A	3072	3072	66.36	123.42	0.10	0.18
6	A	3060	3060	58.22	114.90	0.11	0.20
7	A	3056	3056	10.89	67.29	0.71	0.83
8	A	3015	3015	57.93	97.30	0.15	0.26
9	A	1572	1572	3.27	8.26	0.69	0.81
10	A	1561	1561	10.65	13.61	0.75	0.86
11	A	1546	1546	10.08	25.16	0.75	0.86
12	A	1536	1536	3.74	19.83	0.75	0.86
13	A	1480	1480	6.43	2.82	0.47	0.64
14	A	1459	1459	5.96	3.36	0.68	0.81
15	A	1428	1428	0.58	1.78	0.74	0.85
16	A	1354	1354	11.81	21.08	0.72	0.84
17	A	1297	1297	1.25	10.97	0.74	0.85
18	A	1271	1271	36.38	9.93	0.74	0.85
19	A	1183	1183	6.23	2.76	0.56	0.72
20	A	1147	1147	1.15	3.20	0.62	0.77
21	A	1095	1095	39.86	3.78	0.64	0.78
22	A	996	996	69.36	4.55	0.68	0.81
23	A	961	961	6.53	1.69	0.74	0.85
24	A	892	892	1.70	10.97	0.18	0.31
25	A	804	804	1.20	1.14	0.43	0.60
26	A	490	490	10.08	0.35	0.57	0.73
27	A	338	338	12.72	0.55	0.57	0.73
28	A	270	270	165.49	6.89	0.74	0.85
29	A	228	228	3.70	0.10	0.69	0.82
30	A	147	147	10.22	0.15	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 24224.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 24224.9 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/6-31G

A	B	C
0.46946	0.17154	0.14413

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

Geometric Data calculated at wB97X-D/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.529	-0.527	0.132
C2	-0.640	0.644	-0.296
C3	0.759	0.566	0.297
O4	1.382	-0.637	-0.218
H5	-2.519	-0.460	-0.331
H6	-1.665	-0.537	1.221
H7	-1.069	-1.474	-0.162
H8	-0.548	0.664	-1.388
H9	-1.091	1.597	0.009
H10	0.699	0.532	1.395
H11	1.342	1.453	0.013
H12	2.254	-0.776	0.184

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5316	2.5412	2.9338	1.0947	1.0969	1.0930	2.1665	2.1728	2.7713	3.4900	3.7918
C2	1.5316		1.5213	2.3942	2.1797	2.1787	2.1650	1.0963	1.0979	2.1597	2.1629	3.2590
C3	2.5412	1.5213		1.4486	3.4917	2.8192	2.7770	2.1347	2.1375	1.1006	1.0991	2.0119
O4	2.9338	2.3942	1.4486		3.9059	3.3708	2.5901	2.6048	3.3399	2.1056	2.1029	0.9705
H5	1.0947	2.1797	3.4917	3.9059		1.7727	1.7770	2.5032	2.5278	3.7838	4.3228	4.8109
H6	1.0969	2.1787	2.8192	3.3708	1.7727		1.7731	3.0819	2.5208	2.6004	3.8034	4.0612
H7	1.0930	2.1650	2.7770	2.5901	1.7770	1.7731		2.5192	3.0761	3.0937	3.7961	3.4130
H8	2.1665	1.0963	2.1347	2.6048	2.5032	3.0819	2.5192		1.7658	3.0527	2.4813	3.5208
H9	2.1728	1.0979	2.1375	3.3399	2.5278	2.5208	3.0761	1.7658		2.5018	2.4371	4.1050
H10	2.7713	2.1597	1.1006	2.1056	3.7838	2.6004	3.0937	3.0527	2.5018		1.7817	2.3657
H11	3.4900	2.1629	1.0991	2.1029	4.3228	3.8034	3.7961	2.4813	2.4371	1.7817		2.4145
H12	3.7918	3.2590	2.0119	0.9705	4.8109	4.0612	3.4130	3.5208	4.1050	2.3657	2.4145

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	112.689	C1	C2	H8	109.958
C1	C2	H9	110.355	C2	C1	H5	111.094
C2	C1	H6	110.888	C2	C1	H7	110.029
C2	C3	O4	107.419	C2	C3	H10	109.878
C2	C3	H11	110.215	C3	C2	H8	108.182
C3	C2	H9	108.301	C3	O4	H12	110.996
O4	C3	H10	110.639	O4	C3	H11	110.513
H5	C1	H6	107.966	H5	C1	H7	108.637
H6	C1	H7	108.134	H8	C2	H9	107.173
H10	C3	H11	108.184

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.464
2	C	-0.292
3	C	-0.058
4	O	-0.637
5	H	0.150
6	H	0.142
7	H	0.188
8	H	0.170
9	H	0.146
10	H	0.139
11	H	0.145
12	H	0.372

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

	x	y	z	Total
	0.855	1.104	1.250	1.874
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.044	-0.108	2.378
y	-0.108	-26.783	-0.773
z	2.378	-0.773	-26.631

Traceless
	x	y	z
x	4.663	-0.108	2.378
y	-0.108	-2.446	-0.773
z	2.378	-0.773	-2.217

Polar
3z²-r²	-4.434
x²-y²	4.739
xy	-0.108
xz	2.378
yz	-0.773

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

	x	y	z
x	5.811	-0.105	0.136
y	-0.105	5.198	0.066
z	0.136	0.066	4.918

<r²> (average value of r²) Å²

<r²>	95.098
(<r²>)^1/2	9.752

	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/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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