CCCBDB calculation results Page

using model chemistry: PBE1PBE/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 PBE1PBE/6-31G**

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-194.115027
Energy at 298.15K
HF Energy	-194.115027
Nuclear repulsion energy	133.004515

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 PBE1PBE/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	3829	3650	20.10	114.30	0.31	0.47
2	A	3171	3022	21.76	39.93	0.75	0.86
3	A	3145	2998	43.33	55.13	0.61	0.76
4	A	3114	2968	20.25	87.21	0.73	0.85
5	A	3073	2929	32.72	135.10	0.05	0.10
6	A	3071	2927	34.57	72.92	0.06	0.11
7	A	3033	2891	61.47	85.95	0.75	0.86
8	A	2999	2859	67.02	99.54	0.13	0.22
9	A	1552	1479	3.30	6.98	0.66	0.79
10	A	1537	1465	8.64	9.53	0.75	0.86
11	A	1522	1451	8.21	22.19	0.75	0.86
12	A	1505	1434	2.98	17.96	0.75	0.86
13	A	1480	1411	4.85	2.49	0.51	0.67
14	A	1437	1370	4.91	3.90	0.75	0.86
15	A	1395	1330	1.29	1.45	0.75	0.86
16	A	1345	1282	28.04	16.49	0.74	0.85
17	A	1286	1226	1.00	10.28	0.75	0.86
18	A	1268	1208	43.11	5.62	0.68	0.81
19	A	1178	1123	7.54	1.24	0.43	0.60
20	A	1155	1101	19.01	3.92	0.55	0.71
21	A	1094	1043	36.75	2.90	0.71	0.83
22	A	1013	966	39.09	4.24	0.75	0.85
23	A	938	894	3.03	0.32	0.68	0.81
24	A	890	848	2.35	9.15	0.20	0.33
25	A	783	746	0.62	0.52	0.61	0.76
26	A	483	461	8.03	0.24	0.49	0.65
27	A	333	317	14.05	0.58	0.60	0.75
28	A	268	255	115.29	4.20	0.74	0.85
29	A	229	218	2.17	0.05	0.57	0.73
30	A	151	144	7.59	0.11	0.75	0.85

Unscaled Zero Point Vibrational Energy (zpe) 24138.2 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 23006.1 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 PBE1PBE/6-31G**

A	B	C
0.48059	0.17290	0.14566

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.529	-0.515	0.128
C2	-0.632	0.644	-0.285
C3	0.769	0.541	0.288
O4	1.368	-0.636	-0.218
H5	-2.524	-0.427	-0.321
H6	-1.655	-0.547	1.217
H7	-1.094	-1.468	-0.187
H8	-0.552	0.687	-1.379
H9	-1.066	1.599	0.039
H10	0.713	0.516	1.390
H11	1.351	1.435	0.009
H12	2.236	-0.728	0.192

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5232	2.5341	2.9201	1.0952	1.0970	1.0937	2.1608	2.1663	2.7720	3.4801	3.7722
C2	1.5232		1.5170	2.3752	2.1751	2.1732	2.1641	1.0974	1.0979	2.1523	2.1546	3.2149
C3	2.5341	1.5170		1.4144	3.4861	2.8145	2.7801	2.1320	2.1328	1.1037	1.1025	1.9423
O4	2.9201	2.3752	1.4144		3.8991	3.3476	2.5983	2.6041	3.3144	2.0839	2.0831	0.9649
H5	1.0952	2.1751	3.4861	3.8991		1.7707	1.7743	2.4999	2.5223	3.7812	4.3119	4.7977
H6	1.0970	2.1732	2.8145	3.3476	1.7707		1.7704	3.0785	2.5183	2.6014	3.7977	4.0285
H7	1.0937	2.1641	2.7801	2.5983	1.7743	1.7704		2.5209	3.0754	3.1121	3.7997	3.4322
H8	2.1608	1.0974	2.1320	2.6041	2.4999	3.0785	2.5209		1.7626	3.0493	2.4712	3.4987
H9	2.1663	1.0979	2.1328	3.3144	2.5223	2.5183	3.0754	1.7626		2.4832	2.4227	4.0428
H10	2.7720	2.1523	1.1037	2.0839	3.7812	2.6014	3.1121	3.0493	2.4832		1.7776	2.3029
H11	3.4801	2.1546	1.1025	2.0831	4.3119	3.7977	3.7997	2.4712	2.4227	1.7776		2.3437
H12	3.7722	3.2149	1.9423	0.9649	4.7977	4.0285	3.4322	3.4987	4.0428	2.3029	2.3437

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	112.931	C1	C2	H8	110.020
C1	C2	H9	110.428	C2	C1	H5	111.287
C2	C1	H6	111.034	C2	C1	H7	110.502
C2	C3	O4	108.192	C2	C3	H10	109.416
C2	C3	H11	109.661	C3	C2	H8	108.196
C3	C2	H9	108.235	C3	O4	H12	107.946
O4	C3	H10	111.095	O4	C3	H11	111.106
H5	C1	H6	107.752	H5	C1	H7	108.302
H6	C1	H7	107.832	H8	C2	H9	106.812
H10	C3	H11	107.358

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.520
2	C	-0.331
3	C	-0.082
4	O	-0.628
5	H	0.168
6	H	0.162
7	H	0.196
8	H	0.178
9	H	0.162
10	H	0.141
11	H	0.145
12	H	0.409

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

	x	y	z	Total
	0.805	0.842	0.990	1.529
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.288	-0.298	2.014
y	-0.298	-26.743	-0.586
z	2.014	-0.586	-26.477

Traceless
	x	y	z
x	4.322	-0.298	2.014
y	-0.298	-2.360	-0.586
z	2.014	-0.586	-1.962

Polar
3z²-r²	-3.924
x²-y²	4.455
xy	-0.298
xz	2.014
yz	-0.586

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

	x	y	z
x	5.953	-0.003	0.124
y	-0.003	5.282	0.025
z	0.124	0.025	5.021

<r²> (average value of r²) Å²

<r²>	94.292
(<r²>)^1/2	9.710

	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: PBE1PBE/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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