CCCBDB calculation results Page

using model chemistry: BLYP/Def2TZVPP

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 BLYP/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at BLYP/Def2TZVPP
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/Def2TZVPP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/Def2TZVPP

	hartrees
Energy at 0K	-194.344845
Energy at 298.15K
HF Energy	-194.344845
Nuclear repulsion energy	131.324657

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 BLYP/Def2TZVPP

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	3694	3694	17.32	128.81	0.26	0.42
2	A	3035	3035	26.69	38.53	0.73	0.85
3	A	3011	3011	49.41	65.68	0.52	0.69
4	A	2978	2978	27.79	82.32	0.65	0.79
5	A	2957	2957	26.85	147.22	0.05	0.10
6	A	2951	2951	46.24	152.20	0.06	0.11
7	A	2918	2918	46.11	100.63	0.75	0.86
8	A	2893	2893	64.32	136.40	0.09	0.17
9	A	1481	1481	2.23	4.66	0.63	0.78
10	A	1474	1474	5.84	4.37	0.74	0.85
11	A	1462	1462	6.70	10.65	0.75	0.86
12	A	1443	1443	2.33	10.20	0.75	0.86
13	A	1403	1403	5.21	1.71	0.27	0.43
14	A	1373	1373	1.74	0.58	0.60	0.75
15	A	1345	1345	2.17	0.97	0.75	0.86
16	A	1289	1289	14.12	8.29	0.74	0.85
17	A	1230	1230	0.35	5.97	0.74	0.85
18	A	1213	1213	33.32	3.62	0.45	0.62
19	A	1124	1124	3.60	1.14	0.11	0.21
20	A	1075	1075	1.16	3.04	0.60	0.75
21	A	1018	1018	34.55	2.79	0.67	0.80
22	A	936	936	61.79	3.13	0.74	0.85
23	A	902	902	5.95	0.97	0.74	0.85
24	A	831	831	1.36	10.56	0.12	0.22
25	A	752	752	1.38	0.50	0.43	0.60
26	A	462	462	8.07	0.29	0.42	0.59
27	A	316	316	4.18	0.33	0.33	0.49
28	A	226	226	96.73	3.15	0.75	0.86
29	A	213	213	1.72	0.06	0.58	0.73
30	A	136	136	9.76	0.19	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 23069.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23069.2 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 BLYP/Def2TZVPP

A	B	C
0.47766	0.16514	0.14047

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

Geometric Data calculated at BLYP/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.568	-0.515	0.131
C2	-0.638	0.634	-0.298
C3	0.767	0.550	0.299
O4	1.416	-0.636	-0.219
H5	-2.559	-0.411	-0.328
H6	-1.704	-0.527	1.221
H7	-1.155	-1.485	-0.168
H8	-0.547	0.657	-1.393
H9	-1.072	1.600	0.002
H10	0.707	0.503	1.401
H11	1.344	1.450	0.028
H12	2.288	-0.715	0.198

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5389	2.5718	3.0062	1.0972	1.0989	1.0956	2.1764	2.1764	2.7976	3.5143	3.8614
C2	1.5389		1.5293	2.4162	2.1870	2.1891	2.1853	1.0996	1.1003	2.1709	2.1682	3.2601
C3	2.5718	1.5293		1.4476	3.5186	2.8490	2.8378	2.1459	2.1389	1.1043	1.1031	1.9803
O4	3.0062	2.4162	1.4476		3.9826	3.4378	2.7077	2.6273	3.3523	2.1039	2.1018	0.9703
H5	1.0972	2.1870	3.5186	3.9826		1.7730	1.7751	2.5143	2.5228	3.8071	4.3387	4.8849
H6	1.0989	2.1891	2.8490	3.4378	1.7730		1.7738	3.0943	2.5327	2.6286	3.8242	4.1251
H7	1.0956	2.1853	2.8378	2.7077	1.7751	1.7738		2.5414	3.0910	3.1437	3.8598	3.5469
H8	2.1764	1.0996	2.1459	2.6273	2.5143	3.0943	2.5414		1.7637	3.0669	2.4955	3.5288
H9	2.1764	1.1003	2.1389	3.3523	2.5228	2.5327	3.0910	1.7637		2.5154	2.4209	4.0849
H10	2.7976	2.1709	1.1043	2.1039	3.8071	2.6286	3.1437	3.0669	2.5154		1.7850	2.3302
H11	3.5143	2.1682	1.1031	2.1018	4.3387	3.8242	3.8598	2.4955	2.4209	1.7850		2.3677
H12	3.8614	3.2601	1.9803	0.9703	4.8849	4.1251	3.5469	3.5288	4.0849	2.3302	2.3677

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	113.898	C1	C2	H8	110.026
C1	C2	H9	109.992	C2	C1	H5	111.009
C2	C1	H6	111.075	C2	C1	H7	110.973
C2	C3	O4	108.483	C2	C3	H10	109.989
C2	C3	H11	109.849	C3	C2	H8	108.312
C3	C2	H9	107.738	C3	O4	H12	108.359
O4	C3	H10	110.341	O4	C3	H11	110.249
H5	C1	H6	107.676	H5	C1	H7	108.101
H6	C1	H7	107.863	H8	C2	H9	106.588
H10	C3	H11	107.929

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.240
2	C	-0.057
3	C	-0.012
4	O	-0.332
5	H	0.076
6	H	0.061
7	H	0.093
8	H	0.056
9	H	0.045
10	H	0.064
11	H	0.078
12	H	0.169

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

	x	y	z	Total
	0.608	0.915	0.951	1.453
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.701	-0.163	2.031
y	-0.163	-27.809	-0.556
z	2.031	-0.556	-27.435

Traceless
	x	y	z
x	3.921	-0.163	2.031
y	-0.163	-2.241	-0.556
z	2.031	-0.556	-1.680

Polar
3z²-r²	-3.360
x²-y²	4.108
xy	-0.163
xz	2.031
yz	-0.556

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

	x	y	z
x	7.440	0.084	0.126
y	0.084	6.609	0.003
z	0.126	0.003	6.200

<r²> (average value of r²) Å²

<r²>	97.660
(<r²>)^1/2	9.882

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

using model chemistry: BLYP/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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