CCCBDB calculation results Page

using model chemistry: B3LYP/daug-cc-pVDZ

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/daug-cc-pVDZ

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

Geometric Data calculated at B3LYP/daug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/daug-cc-pVDZ

	hartrees
Energy at 0K	-194.383181
Energy at 298.15K
HF Energy	-194.383181
Nuclear repulsion energy	131.992774

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/daug-cc-pVDZ

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	30.65	114.83	0.22	0.37
2	A	3117	3117	27.35	36.91	0.75	0.86
3	A	3094	3094	51.62	58.80	0.54	0.70
4	A	3067	3067	21.16	86.96	0.71	0.83
5	A	3033	3033	66.15	137.44	0.07	0.13
6	A	3027	3027	26.99	191.93	0.02	0.03
7	A	3014	3014	23.16	98.00	0.68	0.81
8	A	2980	2980	63.11	132.34	0.08	0.15
9	A	1494	1494	2.13	3.55	0.70	0.82
10	A	1482	1482	8.27	1.59	0.75	0.86
11	A	1468	1468	7.12	6.72	0.75	0.85
12	A	1452	1452	2.27	7.79	0.74	0.85
13	A	1426	1426	4.25	0.57	0.25	0.40
14	A	1390	1390	3.68	0.30	0.72	0.84
15	A	1358	1358	1.16	0.80	0.70	0.82
16	A	1309	1309	18.97	4.97	0.74	0.85
17	A	1255	1255	0.59	3.20	0.71	0.83
18	A	1235	1235	34.33	2.07	0.21	0.35
19	A	1147	1147	4.30	1.57	0.12	0.22
20	A	1105	1105	14.38	3.68	0.53	0.69
21	A	1065	1065	35.72	2.84	0.66	0.80
22	A	973	973	53.15	3.49	0.71	0.83
23	A	913	913	2.01	0.35	0.60	0.75
24	A	863	863	1.04	12.30	0.09	0.16
25	A	760	760	0.91	0.33	0.33	0.49
26	A	473	473	7.83	0.27	0.45	0.62
27	A	323	323	8.31	0.42	0.32	0.49
28	A	254	254	99.04	1.63	0.72	0.83
29	A	215	215	2.46	0.07	0.39	0.56
30	A	133	133	8.03	0.14	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 23628.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 23628.3 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/daug-cc-pVDZ

A	B	C
0.48029	0.16785	0.14239

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

Geometric Data calculated at B3LYP/daug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.554	-0.514	0.129
C2	-0.635	0.636	-0.293
C3	0.766	0.546	0.296
O4	1.399	-0.635	-0.215
H5	-2.552	-0.402	-0.316
H6	-1.675	-0.541	1.222
H7	-1.145	-1.480	-0.190
H8	-0.549	0.667	-1.390
H9	-1.067	1.599	0.019
H10	0.710	0.503	1.398
H11	1.347	1.441	0.017
H12	2.275	-0.716	0.176

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5315	2.5567	2.9755	1.0982	1.0999	1.0967	2.1701	2.1711	2.7881	3.5006	3.8351
C2	1.5315		1.5227	2.3995	2.1801	2.1823	2.1791	1.1002	1.1009	2.1649	2.1619	3.2432
C3	2.5567	1.5227		1.4340	3.5049	2.8285	2.8275	2.1414	2.1325	1.1043	1.1029	1.9711
O4	2.9755	2.3995	1.4340		3.9590	3.3946	2.6806	2.6206	3.3358	2.0908	2.0896	0.9634
H5	1.0982	2.1801	3.5049	3.9590		1.7757	1.7773	2.5109	2.5138	3.7947	4.3258	4.8625
H6	1.0999	2.1823	2.8285	3.3946	1.7757		1.7765	3.0895	2.5289	2.6100	3.8100	4.0902
H7	1.0967	2.1791	2.8275	2.6806	1.7773	1.7765		2.5302	3.0872	3.1459	3.8455	3.5234
H8	2.1701	1.1002	2.1414	2.6206	2.5109	3.0895	2.5302		1.7670	3.0631	2.4850	3.5131
H9	2.1711	1.1009	2.1325	3.3358	2.5138	2.5289	3.0872	1.7670		2.5024	2.4200	4.0693
H10	2.7881	2.1649	1.1043	2.0908	3.7947	2.6100	3.1459	3.0631	2.5024		1.7868	2.3299
H11	3.5006	2.1619	1.1029	2.0896	4.3258	3.8100	3.8455	2.4850	2.4200	1.7868		2.3540
H12	3.8351	3.2432	1.9711	0.9634	4.8625	4.0902	3.5234	3.5131	4.0693	2.3299	2.3540

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	113.676	C1	C2	H8	110.012
C1	C2	H9	110.048	C2	C1	H5	110.918
C2	C1	H6	110.993	C2	C1	H7	110.936
C2	C3	O4	108.459	C2	C3	H10	109.977
C2	C3	H11	109.828	C3	C2	H8	108.384
C3	C2	H9	107.662	C3	O4	H12	109.033
O4	C3	H10	110.241	O4	C3	H11	110.235
H5	C1	H6	107.770	H5	C1	H7	108.141
H6	C1	H7	107.950	H8	C2	H9	106.800
H10	C3	H11	108.100

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/daug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.159
2	C	0.585
3	C	2.508
4	O	-0.715
5	H	-0.464
6	H	-0.364
7	H	-0.267
8	H	-0.601
9	H	-0.819
10	H	-0.677
11	H	-0.763
12	H	0.418

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

	x	y	z	Total
	0.586	0.993	0.955	1.497
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.605	-0.085	2.013
y	-0.085	-27.793	-0.551
z	2.013	-0.551	-27.374

Traceless
	x	y	z
x	3.978	-0.085	2.013
y	-0.085	-2.303	-0.551
z	2.013	-0.551	-1.675

Polar
3z²-r²	-3.350
x²-y²	4.188
xy	-0.085
xz	2.013
yz	-0.551

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

	x	y	z
x	7.524	0.082	0.068
y	0.082	6.817	-0.006
z	0.068	-0.006	6.398

<r²> (average value of r²) Å²

<r²>	96.630
(<r²>)^1/2	9.830

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

using model chemistry: B3LYP/daug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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