CCCBDB calculation results Page

using model chemistry: B2PLYP/6-311G*

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 B2PLYP/6-311G*

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/6-311G*

	hartrees
Energy at 0K	-194.171716
Energy at 298.15K
HF Energy	-193.969778
Nuclear repulsion energy	132.821153

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 B2PLYP/6-311G*

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	3832	3832	12.58	112.06	0.32	0.48
2	A	3154	3154	29.03	40.91	0.73	0.85
3	A	3122	3122	60.70	58.99	0.59	0.74
4	A	3096	3096	25.63	91.07	0.73	0.85
5	A	3060	3060	37.88	177.16	0.04	0.07
6	A	3057	3057	52.93	63.81	0.15	0.26
7	A	3033	3033	49.45	95.84	0.75	0.86
8	A	3000	3000	71.44	108.16	0.13	0.23
9	A	1557	1557	2.39	5.24	0.70	0.83
10	A	1544	1544	8.68	6.55	0.75	0.86
11	A	1530	1530	9.07	15.29	0.75	0.86
12	A	1510	1510	3.12	13.40	0.73	0.84
13	A	1483	1483	2.89	2.55	0.19	0.32
14	A	1441	1441	5.12	1.30	0.67	0.80
15	A	1404	1404	0.83	1.25	0.72	0.84
16	A	1352	1352	23.76	12.56	0.74	0.85
17	A	1293	1293	0.44	7.15	0.75	0.86
18	A	1272	1272	46.93	4.41	0.59	0.75
19	A	1181	1181	6.50	0.80	0.23	0.37
20	A	1133	1133	5.69	4.10	0.62	0.76
21	A	1087	1087	48.19	2.84	0.66	0.79
22	A	1000	1000	43.58	4.45	0.75	0.86
23	A	942	942	2.71	0.37	0.74	0.85
24	A	880	880	2.09	9.60	0.16	0.28
25	A	785	785	0.88	0.54	0.61	0.76
26	A	485	485	9.59	0.24	0.45	0.62
27	A	334	334	13.02	0.46	0.51	0.68
28	A	270	270	125.37	3.94	0.73	0.85
29	A	232	232	4.02	0.08	0.60	0.75
30	A	149	149	7.86	0.14	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 24108.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 24108.1 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 B2PLYP/6-311G*

A	B	C
0.47774	0.17245	0.14506

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

Geometric Data calculated at B2PLYP/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.532	-0.517	0.128
C2	-0.632	0.646	-0.287
C3	0.768	0.548	0.291
O4	1.370	-0.640	-0.216
H5	-2.523	-0.430	-0.321
H6	-1.661	-0.545	1.214
H7	-1.097	-1.467	-0.182
H8	-0.549	0.684	-1.377
H9	-1.070	1.598	0.031
H10	0.717	0.521	1.389
H11	1.353	1.432	0.003
H12	2.241	-0.733	0.178

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5278	2.5401	2.9249	1.0920	1.0937	1.0895	2.1624	2.1670	2.7795	3.4839	3.7792
C2	1.5278		1.5183	2.3807	2.1760	2.1749	2.1658	1.0941	1.0951	2.1552	2.1550	3.2207
C3	2.5401	1.5183		1.4247	3.4880	2.8195	2.7864	2.1297	2.1328	1.0994	1.0980	1.9551
O4	2.9249	2.3807	1.4247		3.9003	3.3527	2.6026	2.6046	3.3200	2.0853	2.0832	0.9604
H5	1.0920	2.1760	3.4880	3.9003		1.7647	1.7681	2.5010	2.5200	3.7856	4.3127	4.7997
H6	1.0937	2.1749	2.8195	3.3527	1.7647		1.7650	3.0762	2.5183	2.6124	3.8027	4.0412
H7	1.0895	2.1658	2.7864	2.6026	1.7681	1.7650		2.5212	3.0722	3.1164	3.8001	3.4368
H8	2.1624	1.0941	2.1297	2.6046	2.5010	3.0762	2.5212		1.7579	3.0463	2.4663	3.4944
H9	2.1670	1.0951	2.1328	3.3200	2.5200	2.5183	3.0722	1.7579		2.4891	2.4290	4.0517
H10	2.7795	2.1552	1.0994	2.0853	3.7856	2.6124	3.1164	3.0463	2.4891		1.7756	2.3150
H11	3.4839	2.1550	1.0980	2.0832	4.3127	3.8027	3.8001	2.4663	2.4290	1.7756		2.3463
H12	3.7792	3.2207	1.9551	0.9604	4.7997	4.0412	3.4368	3.4944	4.0517	2.3150	2.3463

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	112.998	C1	C2	H8	110.026
C1	C2	H9	110.330	C2	C1	H5	111.232
C2	C1	H6	111.044	C2	C1	H7	110.565
C2	C3	O4	107.939	C2	C3	H10	109.802
C2	C3	H11	109.871	C3	C2	H8	108.126
C3	C2	H9	108.304	C3	O4	H12	108.540
O4	C3	H10	110.758	O4	C3	H11	110.664
H5	C1	H6	107.686	H5	C1	H7	108.294
H6	C1	H7	107.888	H8	C2	H9	106.839
H10	C3	H11	107.809

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.625
2	C	-0.427
3	C	-0.172
4	O	-0.580
5	H	0.208
6	H	0.198
7	H	0.230
8	H	0.213
9	H	0.199
10	H	0.178
11	H	0.188
12	H	0.390

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

	x	y	z	Total
	0.895	0.945	1.046	1.670
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.878	-0.297	2.026
y	-0.297	-27.546	-0.583
z	2.026	-0.583	-27.166

Traceless
	x	y	z
x	4.478	-0.297	2.026
y	-0.297	-2.524	-0.583
z	2.026	-0.583	-1.954

Polar
3z²-r²	-3.909
x²-y²	4.668
xy	-0.297
xz	2.026
yz	-0.583

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

	x	y	z
x	6.290	0.037	0.140
y	0.037	5.623	0.008
z	0.140	0.008	5.320

<r²> (average value of r²) Å²

<r²>	94.976
(<r²>)^1/2	9.746

	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: B2PLYP/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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