CCCBDB calculation results Page

using model chemistry: HF/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 HF/cc-pVQZ

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

Geometric Data calculated at HF/cc-pVQZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/cc-pVQZ

	hartrees
Energy at 0K	-193.205529
Energy at 298.15K
HF Energy	-193.205529
Nuclear repulsion energy	133.437385

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 HF/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	4182	3799	60.46	87.42	0.25	0.40
2	A	3238	2941	43.60	34.05	0.69	0.82
3	A	3209	2915	83.36	57.49	0.47	0.64
4	A	3185	2894	31.77	81.19	0.68	0.81
5	A	3163	2873	62.40	216.44	0.04	0.08
6	A	3154	2865	73.12	119.10	0.16	0.27
7	A	3144	2856	10.52	73.05	0.68	0.81
8	A	3123	2837	61.55	93.80	0.15	0.26
9	A	1649	1498	2.37	3.72	0.73	0.85
10	A	1625	1476	7.82	1.60	0.71	0.83
11	A	1611	1464	6.12	6.81	0.74	0.85
12	A	1600	1453	1.21	8.76	0.72	0.84
13	A	1584	1439	5.70	1.43	0.02	0.04
14	A	1539	1398	2.45	0.48	0.64	0.78
15	A	1500	1363	1.87	0.74	0.74	0.85
16	A	1430	1299	24.26	6.13	0.69	0.82
17	A	1383	1256	2.71	3.24	0.72	0.84
18	A	1348	1225	59.27	0.68	0.54	0.70
19	A	1262	1147	10.26	1.20	0.10	0.18
20	A	1211	1100	13.85	4.32	0.60	0.75
21	A	1149	1044	62.13	2.62	0.56	0.72
22	A	1064	966	24.15	4.97	0.75	0.86
23	A	997	905	2.27	0.59	0.70	0.82
24	A	910	827	1.49	13.64	0.10	0.19
25	A	833	756	0.80	0.75	0.23	0.37
26	A	511	464	8.92	0.23	0.53	0.70
27	A	347	316	7.37	0.27	0.21	0.35
28	A	266	242	117.23	1.73	0.74	0.85
29	A	241	219	3.59	0.05	0.49	0.66
30	A	150	136	7.33	0.13	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 25303.7 cm^-1
Scaled (by 0.9084) Zero Point Vibrational Energy (zpe) 22985.8 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 HF/cc-pVQZ

A	B	C
0.49455	0.16983	0.14442

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

Geometric Data calculated at HF/cc-pVQZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.550	-0.508	0.125
C2	-0.629	0.635	-0.287
C3	0.768	0.529	0.293
O4	1.390	-0.623	-0.213
H5	-2.534	-0.384	-0.310
H6	-1.667	-0.545	1.203
H7	-1.155	-1.461	-0.200
H8	-0.550	0.674	-1.368
H9	-1.052	1.582	0.033
H10	0.715	0.485	1.378
H11	1.341	1.413	0.027
H12	2.247	-0.719	0.154

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5246	2.5450	2.9609	1.0833	1.0849	1.0812	2.1506	2.1508	2.7726	3.4721	3.8028
C2	1.5246		1.5161	2.3793	2.1610	2.1652	2.1626	1.0845	1.0856	2.1450	2.1405	3.2091
C3	2.5450	1.5161		1.4031	3.4790	2.8128	2.8110	2.1248	2.1189	1.0877	1.0865	1.9400
O4	2.9609	2.3793	1.4031		3.9321	3.3695	2.6792	2.6030	3.2990	2.0528	2.0508	0.9379
H5	1.0833	2.1610	3.4790	3.9321		1.7512	1.7529	2.4851	2.4863	3.7636	4.2845	4.8153
H6	1.0849	2.1652	2.8128	3.3695	1.7512		1.7520	3.0562	2.5041	2.6012	3.7767	4.0558
H7	1.0812	2.1626	2.8110	2.6792	1.7529	1.7520		2.5074	3.0537	3.1265	3.8132	3.5001
H8	2.1506	1.0845	2.1248	2.6030	2.4851	3.0562	2.5074		1.7432	3.0292	2.4622	3.4755
H9	2.1508	1.0856	2.1189	3.2990	2.4863	2.5041	3.0537	1.7432		2.4773	2.3983	4.0241
H10	2.7726	2.1450	1.0877	2.0528	3.7636	2.6012	3.1265	3.0292	2.4773		1.7552	2.3007
H11	3.4721	2.1405	1.0865	2.0508	4.2845	3.7767	3.8132	2.4622	2.3983	1.7552		2.3206
H12	3.8028	3.2091	1.9400	0.9379	4.8153	4.0558	3.5001	3.4755	4.0241	2.3007	2.3206

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	113.646	C1	C2	H8	109.883
C1	C2	H9	109.831	C2	C1	H5	110.779
C2	C1	H6	111.028	C2	C1	H7	111.039
C2	C3	O4	109.123	C2	C3	H10	109.838
C2	C3	H11	109.556	C3	C2	H8	108.439
C3	C2	H9	107.914	C3	O4	H12	110.353
O4	C3	H10	110.362	O4	C3	H11	110.279
H5	C1	H6	107.738	H5	C1	H7	108.156
H6	C1	H7	107.968	H8	C2	H9	106.886
H10	C3	H11	107.667

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.221
2	C	-0.133
3	C	0.178
4	O	-0.461
5	H	0.077
6	H	0.055
7	H	0.091
8	H	0.079
9	H	0.070
10	H	0.009
11	H	0.032
12	H	0.224

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

	x	y	z	Total
	0.693	0.987	0.999	1.566
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.972	-0.124	1.997
y	-0.124	-27.315	-0.572
z	1.997	-0.572	-26.858

Traceless
	x	y	z
x	4.114	-0.124	1.997
y	-0.124	-2.400	-0.572
z	1.997	-0.572	-1.714

Polar
3z²-r²	-3.429
x²-y²	4.343
xy	-0.124
xz	1.997
yz	-0.572

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

	x	y	z
x	6.570	0.086	0.085
y	0.086	5.936	-0.002
z	0.085	-0.002	5.608

<r²> (average value of r²) Å²

<r²>	95.013
(<r²>)^1/2	9.747

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

using model chemistry: HF/cc-pVQZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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