CCCBDB calculation results Page

using model chemistry: B3LYP/cc-pVQZ

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/cc-pVQZ

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

Geometric Data calculated at B3LYP/cc-pVQZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/cc-pVQZ

	hartrees
Energy at 0K	-194.450848
Energy at 298.15K
HF Energy	-194.450848
Nuclear repulsion energy	132.524040

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/cc-pVQZ

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	3837	3718	31.13	111.96	0.25	0.40
2	A	3105	3008	25.35	36.72	0.74	0.85
3	A	3082	2986	48.27	61.79	0.52	0.69
4	A	3051	2956	23.85	83.98	0.67	0.80
5	A	3024	2930	26.69	155.50	0.03	0.07
6	A	3023	2928	50.35	148.89	0.06	0.11
7	A	2996	2902	37.65	94.43	0.75	0.86
8	A	2968	2876	61.77	130.18	0.09	0.17
9	A	1522	1474	2.72	4.46	0.67	0.80
10	A	1510	1463	6.97	2.91	0.75	0.86
11	A	1497	1450	6.98	7.89	0.75	0.86
12	A	1480	1434	2.41	8.41	0.75	0.86
13	A	1450	1404	4.79	1.23	0.12	0.22
14	A	1412	1368	2.78	0.17	0.65	0.79
15	A	1384	1341	1.27	0.80	0.74	0.85
16	A	1324	1283	16.20	6.15	0.73	0.84
17	A	1272	1232	0.42	4.07	0.73	0.84
18	A	1245	1206	37.63	2.13	0.35	0.52
19	A	1161	1125	4.89	1.11	0.08	0.15
20	A	1115	1080	6.84	3.27	0.61	0.76
21	A	1060	1027	45.40	2.49	0.66	0.80
22	A	981	951	50.72	3.46	0.74	0.85
23	A	928	899	2.48	0.45	0.69	0.81
24	A	860	834	1.64	10.79	0.11	0.20
25	A	775	750	0.83	0.41	0.37	0.54
26	A	477	462	8.09	0.26	0.42	0.59
27	A	325	315	5.44	0.31	0.32	0.48
28	A	241	234	102.53	2.39	0.74	0.85
29	A	220	213	2.06	0.05	0.58	0.73
30	A	140	136	8.75	0.16	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 23731.5 cm^-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 22991.1 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 B3LYP/cc-pVQZ

A	B	C
0.48509	0.16865	0.14321

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

Geometric Data calculated at B3LYP/cc-pVQZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.551	-0.512	0.128
C2	-0.633	0.634	-0.292
C3	0.764	0.542	0.296
O4	1.397	-0.630	-0.216
H5	-2.538	-0.410	-0.323
H6	-1.681	-0.533	1.212
H7	-1.138	-1.472	-0.177
H8	-0.547	0.664	-1.381
H9	-1.064	1.591	0.014
H10	0.705	0.498	1.390
H11	1.339	1.435	0.027
H12	2.267	-0.715	0.180

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5275	2.5489	2.9707	1.0900	1.0917	1.0885	2.1607	2.1619	2.7750	3.4858	3.8234
C2	1.5275		1.5188	2.3936	2.1722	2.1733	2.1692	1.0923	1.0928	2.1541	2.1523	3.2338
C3	2.5489	1.5188		1.4274	3.4914	2.8236	2.8098	2.1313	2.1262	1.0968	1.0954	1.9631
O4	2.9707	2.3936	1.4274		3.9430	3.3953	2.6717	2.6094	3.3235	2.0815	2.0799	0.9594
H5	1.0900	2.1722	3.4914	3.9430		1.7617	1.7637	2.4976	2.5078	3.7779	4.3074	4.8407
H6	1.0917	2.1733	2.8236	3.3953	1.7617		1.7622	3.0727	2.5153	2.6053	3.7943	4.0848
H7	1.0885	2.1692	2.8098	2.6717	1.7637	1.7622		2.5222	3.0700	3.1192	3.8241	3.5058
H8	2.1607	1.0923	2.1313	2.6094	2.4976	3.0727	2.5222		1.7530	3.0448	2.4760	3.5005
H9	2.1619	1.0928	2.1262	3.3235	2.5078	2.5153	3.0700	1.7530		2.4935	2.4080	4.0549
H10	2.7750	2.1541	1.0968	2.0815	3.7779	2.6053	3.1192	3.0448	2.4935		1.7714	2.3186
H11	3.4858	2.1523	1.0954	2.0799	4.3074	3.7943	3.8241	2.4760	2.4080	1.7714		2.3469
H12	3.8234	3.2338	1.9631	0.9594	4.8407	4.0848	3.5058	3.5005	4.0549	2.3186	2.3469

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	113.590	C1	C2	H8	110.012
C1	C2	H9	110.081	C2	C1	H5	111.067
C2	C1	H6	111.050	C2	C1	H7	110.917
C2	C3	O4	108.630	C2	C3	H10	109.836
C2	C3	H11	109.772	C3	C2	H8	108.316
C3	C2	H9	107.891	C3	O4	H12	109.088
O4	C3	H10	110.417	O4	C3	H11	110.368
H5	C1	H6	107.704	H5	C1	H7	108.110
H6	C1	H7	107.851	H8	C2	H9	106.693
H10	C3	H11	107.812

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.263
2	C	-0.146
3	C	0.145
4	O	-0.424
5	H	0.087
6	H	0.068
7	H	0.102
8	H	0.091
9	H	0.081
10	H	0.012
11	H	0.032
12	H	0.215

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

	x	y	z	Total
	0.633	0.939	0.956	1.482
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.343	-0.160	1.991
y	-0.160	-27.535	-0.557
z	1.991	-0.557	-27.140

Traceless
	x	y	z
x	3.995	-0.160	1.991
y	-0.160	-2.293	-0.557
z	1.991	-0.557	-1.702

Polar
3z²-r²	-3.403
x²-y²	4.192
xy	-0.160
xz	1.991
yz	-0.557

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

	x	y	z
x	7.206	0.097	0.113
y	0.097	6.450	-0.003
z	0.113	-0.003	6.058

<r²> (average value of r²) Å²

<r²>	95.950
(<r²>)^1/2	9.795

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

using model chemistry: B3LYP/cc-pVQZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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