CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C1	¹A
1	2	yes	CS	¹A^'

Conformer 1 (C1)

Jump to S1C2

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-192.986740
Energy at 298.15K	-192.992880
HF Energy	-192.986740
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3669	3597	4.78
2	A	3182	3120	25.47
3	A	3110	3050	8.84
4	A	3097	3037	20.92
5	A	2937	2879	71.13
6	A	2895	2838	77.63
7	A	1696	1662	1.03
8	A	1508	1478	1.72
9	A	1462	1433	13.39
10	A	1414	1386	7.28
11	A	1299	1274	0.95
12	A	1265	1240	42.04
13	A	1223	1199	35.60
14	A	1148	1125	9.77
15	A	1033	1013	83.91
16	A	1008	988	27.35
17	A	954	935	7.12
18	A	910	892	35.11
19	A	905	887	2.70
20	A	635	622	4.61
21	A	440	432	3.95
22	A	325	318	8.90
23	A	263	257	120.84
24	A	111	109	1.60

Unscaled Zero Point Vibrational Energy (zpe) 18242.7 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 17885.2 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 B97D3/6-31G*

A	B	C
0.92625	0.14177	0.13599

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.589	0.455	0.280
C2	-0.671	-0.364	0.249
C3	-1.847	0.076	-0.214
O4	1.639	-0.304	-0.334
H5	0.423	1.421	-0.236
H6	0.844	0.686	1.335
H7	-0.578	-1.375	0.658
H8	-2.745	-0.542	-0.185
H9	-1.956	1.078	-0.637
H10	2.471	0.168	-0.153

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5024	2.5140	1.4343	1.1075	1.1099	2.2023	3.5107	2.7762	1.9525
C2	1.5024		1.3390	2.3830	2.1487	2.1391	1.0939	2.1271	2.1257	3.2113
C3	2.5140	1.3390		3.5090	2.6383	3.1642	2.1158	1.0910	1.0927	4.3191
O4	1.4343	2.3830	3.5090		2.1129	2.0978	2.6542	4.3936	3.8640	0.9731
H5	1.1075	2.1487	2.6383	2.1129		1.7845	3.1007	3.7274	2.4373	2.4019
H6	1.1099	2.1391	3.1642	2.0978	1.7845		2.5937	4.0865	3.4474	2.2655
H7	2.2023	1.0939	2.1158	2.6542	3.1007	2.5937		2.4701	3.0972	3.5115
H8	3.5107	2.1271	1.0910	4.3936	3.7274	4.0865	2.4701		1.8578	5.2642
H9	2.7762	2.1257	1.0927	3.8640	2.4373	3.4474	3.0972	1.8578		4.5454
H10	1.9525	3.2113	4.3191	0.9731	2.4019	2.2655	3.5115	5.2642	4.5454

picture of 2-Propen-1-ol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.625	C1	C2	H7	117.224
C1	O4	H10	108.881	C2	C1	O4	109.465
C2	C1	H5	108.625	C2	C1	H6	107.942
C2	C3	H8	121.523	C2	C3	H9	121.015
C3	C2	H7	119.145	O4	C1	H5	112.586
O4	C1	H6	110.796	H5	C1	H6	107.286
H8	C3	H9	117.438

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.097
2	C	-0.044
3	C	-0.344
4	O	-0.598
5	H	0.129
6	H	0.132
7	H	0.144
8	H	0.148
9	H	0.142
10	H	0.386

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

	x	y	z	Total
	0.397	1.273	0.906	1.612
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.319	2.721	1.641
y	2.721	-24.268	-1.179
z	1.641	-1.179	-26.232

Traceless
	x	y	z
x	4.931	2.721	1.641
y	2.721	-0.993	-1.179
z	1.641	-1.179	-3.938

Polar
3z²-r²	-7.877
x²-y²	3.949
xy	2.721
xz	1.641
yz	-1.179

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

	x	y	z
x	7.545	-0.065	0.843
y	-0.065	4.843	-0.503
z	0.843	-0.503	3.639

<r²> (average value of r²) Å²

<r²>	93.601
(<r²>)^1/2	9.675

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-192.987178
Energy at 298.15K	-192.993352
HF Energy	-192.987178
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3686	3613	12.08
2	A'	3205	3142	13.11
3	A'	3120	3059	12.61
4	A'	3096	3035	21.89
5	A'	2880	2823	83.16
6	A'	1698	1665	8.02
7	A'	1506	1476	7.11
8	A'	1454	1426	11.40
9	A'	1425	1397	4.06
10	A'	1309	1283	2.17
11	A'	1236	1212	75.02
12	A'	1126	1104	18.81
13	A'	993	974	55.93
14	A'	877	860	2.00
15	A'	590	579	10.35
16	A'	274	268	3.89
17	A"	2890	2833	87.58
18	A"	1235	1211	0.17
19	A"	1026	1006	8.63
20	A"	1005	985	15.26
21	A"	901	883	35.27
22	A"	544	533	7.58
23	A"	264	259	82.19
24	A"	137	134	51.15

Unscaled Zero Point Vibrational Energy (zpe) 18238.0 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 17880.5 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 B97D3/6-31G*

A	B	C
0.56943	0.19763	0.15088

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.957	0.000
C2	0.956	-0.204	0.000
C3	0.602	-1.494	0.000
O4	-1.347	0.497	0.000
H5	0.211	1.592	0.888
H6	0.211	1.592	-0.888
H7	2.012	0.083	0.000
H8	1.352	-2.287	0.000
H9	-0.445	-1.793	0.000
H10	-1.917	1.284	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5036	2.5246	1.4233	1.1115	1.1115	2.1940	3.5144	2.7860	1.9445
C2	1.5036		1.3382	2.4065	2.1369	2.1369	1.0948	2.1203	2.1185	3.2348
C3	2.5246	1.3382		2.7864	3.2353	3.2353	2.1155	1.0908	1.0893	3.7505
O4	1.4233	2.4065	2.7864		2.1013	2.1013	3.3844	3.8771	2.4609	0.9720
H5	1.1115	2.1369	3.2353	2.1013		1.7750	2.5117	4.1393	3.5606	2.3265
H6	1.1115	2.1369	3.2353	2.1013	1.7750		2.5117	4.1393	3.5606	2.3265
H7	2.1940	1.0948	2.1155	3.3844	2.5117	2.5117		2.4595	3.0915	4.1086
H8	3.5144	2.1203	1.0908	3.8771	4.1393	4.1393	2.4595		1.8641	4.8411
H9	2.7860	2.1185	1.0893	2.4609	3.5606	3.5606	3.0915	1.8641		3.4108
H10	1.9445	3.2348	3.7505	0.9720	2.3265	2.3265	4.1086	4.8411	3.4108

picture of 2-Propen-1-ol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.280	C1	C2	H7	114.199
C1	O4	H10	107.977	C2	C1	O4	110.516
C2	C1	H5	108.283	C2	C1	H6	108.283
C2	C3	H8	121.276	C2	C3	H9	121.436
C3	C2	H7	120.521	O4	C1	H5	111.744
O4	C1	H6	111.744	H5	C1	H6	106.079
H8	C3	H9	117.288

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.072
2	C	-0.092
3	C	-0.331
4	O	-0.596
5	H	0.133
6	H	0.133
7	H	0.130
8	H	0.138
9	H	0.167
10	H	0.391

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

	x	y	z	Total
	0.129	1.774	0.000	1.778
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.415	-2.505	0.000
y	-2.505	-20.843	0.000
z	0.000	0.000	-26.536

Traceless
	x	y	z
x	1.274	-2.505	0.000
y	-2.505	3.633	0.000
z	0.000	0.000	-4.908

Polar
3z²-r²	-9.815
x²-y²	-1.573
xy	-2.505
xz	0.000
yz	0.000

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

	x	y	z
x	5.467	-0.165	0.000
y	-0.165	7.282	0.000
z	0.000	0.000	3.108

<r²> (average value of r²) Å²

<r²>	84.401
(<r²>)^1/2	9.187

All results from a given calculation for C₃H₆O (2-Propen-1-ol)

using model chemistry: B97D3/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

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All results from a given calculation for C3H6O (2-Propen-1-ol)

using model chemistry: B97D3/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (2-Propen-1-ol)