CCCBDB calculation results Page

using model chemistry: B3LYP/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 B3LYP/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at B3LYP/Def2TZVPP
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/Def2TZVPP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-194.441834
Energy at 298.15K
HF Energy	-194.441834
Nuclear repulsion energy	132.491839

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 B3LYP/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	3844	3700	29.54	113.86	0.26	0.41
2	A	3110	2994	25.39	36.83	0.74	0.85
3	A	3087	2971	48.52	60.68	0.53	0.69
4	A	3055	2941	24.08	82.92	0.68	0.81
5	A	3029	2915	25.67	151.24	0.03	0.07
6	A	3027	2914	51.21	138.24	0.06	0.12
7	A	2999	2887	39.11	93.61	0.75	0.86
8	A	2971	2860	61.44	127.45	0.10	0.18
9	A	1522	1465	2.70	4.66	0.66	0.80
10	A	1510	1453	7.00	3.64	0.75	0.86
11	A	1497	1441	7.09	9.49	0.75	0.86
12	A	1480	1424	2.34	9.75	0.75	0.86
13	A	1449	1395	4.71	1.64	0.16	0.28
14	A	1412	1360	2.86	0.31	0.70	0.82
15	A	1385	1333	1.31	0.97	0.75	0.86
16	A	1325	1275	16.38	7.99	0.73	0.84
17	A	1271	1223	0.31	5.39	0.74	0.85
18	A	1245	1199	38.45	2.36	0.46	0.63
19	A	1161	1117	5.01	1.08	0.08	0.14
20	A	1115	1074	7.14	3.43	0.60	0.75
21	A	1062	1022	45.14	2.63	0.65	0.79
22	A	982	945	51.48	3.71	0.75	0.86
23	A	928	893	2.53	0.45	0.72	0.84
24	A	861	829	1.59	10.63	0.12	0.21
25	A	775	746	0.87	0.41	0.46	0.63
26	A	477	459	8.22	0.25	0.46	0.63
27	A	325	313	5.05	0.29	0.32	0.48
28	A	239	230	104.31	2.63	0.75	0.85
29	A	221	212	2.44	0.05	0.54	0.70
30	A	141	136	8.84	0.16	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 23751.5 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 22863.2 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 B3LYP/Def2TZVPP

A	B	C
0.48454	0.16871	0.14319

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.550	-0.513	0.128
C2	-0.634	0.635	-0.292
C3	0.764	0.543	0.295
O4	1.397	-0.631	-0.216
H5	-2.539	-0.410	-0.322
H6	-1.680	-0.535	1.213
H7	-1.137	-1.473	-0.178
H8	-0.548	0.666	-1.381
H9	-1.065	1.591	0.016
H10	0.706	0.500	1.390
H11	1.340	1.435	0.024
H12	2.266	-0.717	0.182

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5275	2.5492	2.9698	1.0908	1.0925	1.0893	2.1614	2.1623	2.7767	3.4870	3.8224
C2	1.5275		1.5187	2.3938	2.1728	2.1739	2.1697	1.0931	1.0937	2.1547	2.1531	3.2341
C3	2.5492	1.5187		1.4279	3.4923	2.8242	2.8107	2.1320	2.1267	1.0976	1.0962	1.9635
O4	2.9698	2.3938	1.4279		3.9433	3.3941	2.6706	2.6112	3.3245	2.0826	2.0809	0.9599
H5	1.0908	2.1728	3.4923	3.9433		1.7629	1.7650	2.4986	2.5082	3.7799	4.3090	4.8410
H6	1.0925	2.1739	2.8242	3.3941	1.7629		1.7634	3.0742	2.5161	2.6068	3.7964	4.0828
H7	1.0893	2.1697	2.8107	2.6706	1.7650	1.7634		2.5233	3.0712	3.1223	3.8254	3.5047
H8	2.1614	1.0931	2.1320	2.6112	2.4986	3.0742	2.5233		1.7539	3.0463	2.4760	3.5030
H9	2.1623	1.0937	2.1267	3.3245	2.5082	2.5161	3.0712	1.7539		2.4933	2.4097	4.0560
H10	2.7767	2.1547	1.0976	2.0826	3.7799	2.6068	3.1223	3.0463	2.4933		1.7728	2.3185
H11	3.4870	2.1531	1.0962	2.0809	4.3090	3.7964	3.8254	2.4760	2.4097	1.7728		2.3484
H12	3.8224	3.2341	1.9635	0.9599	4.8410	4.0828	3.5047	3.5030	4.0560	2.3185	2.3484

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	113.615	C1	C2	H8	110.029
C1	C2	H9	110.066	C2	C1	H5	111.072
C2	C1	H6	111.056	C2	C1	H7	110.916
C2	C3	O4	108.617	C2	C3	H10	109.838
C2	C3	H11	109.789	C3	C2	H8	108.327
C3	C2	H9	107.882	C3	O4	H12	109.055
O4	C3	H10	110.418	O4	C3	H11	110.360
H5	C1	H6	107.689	H5	C1	H7	108.116
H6	C1	H7	107.849	H8	C2	H9	106.660
H10	C3	H11	107.815

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.247
2	C	-0.072
3	C	0.000
4	O	-0.347
5	H	0.080
6	H	0.063
7	H	0.096
8	H	0.060
9	H	0.048
10	H	0.065
11	H	0.078
12	H	0.175

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

	x	y	z	Total
	0.656	0.930	0.959	1.488
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.302	-0.179	1.995
y	-0.179	-27.522	-0.561
z	1.995	-0.561	-27.145

Traceless
	x	y	z
x	4.032	-0.179	1.995
y	-0.179	-2.299	-0.561
z	1.995	-0.561	-1.733

Polar
3z²-r²	-3.466
x²-y²	4.220
xy	-0.179
xz	1.995
yz	-0.561

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

	x	y	z
x	7.084	0.085	0.110
y	0.085	6.339	0.002
z	0.110	0.002	5.967

<r²> (average value of r²) Å²

<r²>	95.955
(<r²>)^1/2	9.796

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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