All results from a given calculation for C₃H₅ (Allyl radical)

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-117.114126
Energy at 298.15K	-117.118374
HF Energy	-117.114126
Nuclear repulsion energy	64.934160

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 PBE1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A1	3289	3134	15.66
2	A1	3188	3038	1.64
3	A1	3177	3028	15.49
4	A1	1532	1460	2.36
5	A1	1283	1223	0.90
6	A1	1047	998	0.12
7	A1	423	403	0.02
8	A2	780	743	0.00
9	A2	555	529	0.00
10	B1	1013	966	17.49
11	B1	805	767	77.13
12	B1	533	508	13.48
13	B2	3286	3132	4.38
14	B2	3181	3032	7.44
15	B2	1530	1459	0.10
16	B2	1425	1358	6.52
17	B2	1222	1164	0.00
18	B2	934	890	0.12

Unscaled Zero Point Vibrational Energy (zpe) 14601.2 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 13916.4 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 PBE1PBE/6-31G**

A	B	C
1.82804	0.34532	0.29046

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.444
H2	0.000	0.000	1.534
C3	0.000	1.226	-0.196
C4	0.000	-1.226	-0.196
H5	0.000	2.157	0.360
H6	0.000	-2.157	0.360
H7	0.000	1.291	-1.281
H8	0.000	-1.291	-1.281

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0898	1.3831	1.3831	2.1586	2.1586	2.1540	2.1540
H2	1.0898		2.1203	2.1203	2.4557	2.4557	3.0961	3.0961
C3	1.3831	2.1203		2.4522	1.0842	3.4285	1.0863	2.7406
C4	1.3831	2.1203	2.4522		3.4285	1.0842	2.7406	1.0863
H5	2.1586	2.4557	1.0842	3.4285		4.3140	1.8549	3.8181
H6	2.1586	2.4557	3.4285	1.0842	4.3140		3.8181	1.8549
H7	2.1540	3.0961	1.0863	2.7406	1.8549	3.8181		2.5816
H8	2.1540	3.0961	2.7406	1.0863	3.8181	1.8549	2.5816

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	H5	121.592		C1	C3	H7	120.978
C1	C4	H6	121.592		C1	C4	H8	120.978
H2	C1	C3	117.564		H2	C1	C4	117.564
C3	C1	C4	124.872		H5	C3	H7	117.430
H6	C4	H8	117.430

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.066
2	H	0.124
3	C	-0.290
4	C	-0.290
5	H	0.132
6	H	0.132
7	H	0.129
8	H	0.129

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

	x	y	z	Total
	0.000	0.000	0.058	0.058
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -21.582 0.000 0.000 y 0.000 -17.361 0.000 z 0.000 0.000 -17.229

Traceless   x y z x -4.287 0.000 0.000 y 0.000 2.045 0.000 z 0.000 0.000 2.243

Polar 3z2-r2 4.485 x2-y2 -4.222 xy 0.000 xz 0.000 yz 0.000

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

	x	y	z
x	1.882	0.000	0.000
y	0.000	7.368	0.000
z	0.000	0.000	4.587

<r²> (average value of r²) Ų

<r2>	49.907
(<r2>)1/2	7.064

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-117.106519
Energy at 298.15K	-117.110769
HF Energy	-117.106519
Nuclear repulsion energy	64.909517

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 PBE1PBE/6-31G**

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'	3292	3137	17.16
2	A'	3290	3135	5.31
3	A'	3196	3046	2.81
4	A'	3189	3040	8.72
5	A'	3181	3032	15.72
6	A'	1543	1470	2.31
7	A'	1538	1466	0.11
8	A'	1435	1368	6.27
9	A'	1290	1229	0.82
10	A'	1228	1170	0.00
11	A'	1051	1002	0.13
12	A'	940	896	0.12
13	A'	423	403	0.01
14	A"	1014	967	18.02
15	A"	801	764	82.00
16	A"	776	740	0.00
17	A"	556	530	0.00
18	A"	534	509	14.52

Unscaled Zero Point Vibrational Energy (zpe) 14638.0 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 13951.4 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 PBE1PBE/6-31G**

A	B	C
1.82611	0.34513	0.29027

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.444	0.000
H2	0.000	1.534	0.000
C3	-1.226	-0.196	0.000
C4	1.226	-0.196	0.000
H5	-2.159	0.359	0.000
H6	2.158	0.359	0.000
H7	-1.291	-1.281	0.000
H8	1.291	-1.281	0.000

Atom - Atom Distances (Å)

	C1	H2	C3	C4	H5	H6	H7	H8
C1		1.0902	1.3835	1.3835	2.1602	2.1601	2.1550	2.1552
H2	1.0902		2.1213	2.1210	2.4582	2.4576	3.0977	3.0976
C3	1.3835	2.1213		2.4527	1.0849	3.4299	1.0868	2.7416
C4	1.3835	2.1210	2.4527		3.4301	1.0848	2.7413	1.0869
H5	2.1602	2.4582	1.0849	3.4301		4.3169	1.8552	3.8199
H6	2.1601	2.4576	3.4299	1.0848	4.3169		3.8195	1.8549
H7	2.1550	3.0977	1.0868	2.7413	1.8552	3.8195		2.5826
H8	2.1552	3.0976	2.7416	1.0869	3.8199	1.8549	2.5826

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	H5	121.654		C1	C3	H7	120.999
C1	C4	H6	121.651		C1	C4	H8	121.016
H2	C1	C3	117.593		H2	C1	C4	117.565
C3	C1	C4	124.843		H5	C3	H7	117.348
H6	C4	H8	117.333

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.086
2	H	0.166
3	C	-0.385
4	C	-0.385
5	H	0.174
6	H	0.174
7	H	0.171
8	H	0.171

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

	x	y	z	Total
	0.000	0.062	0.000	0.062
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -17.332 0.000 0.000 y 0.000 -17.199 0.000 z 0.000 0.000 -21.648

Traceless   x y z x 2.091 0.000 0.000 y 0.000 2.292 0.000 z 0.000 0.000 -4.383

Polar 3z2-r2 -8.766 x2-y2 -0.134 xy 0.000 xz 0.000 yz 0.000

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

	x	y	z
x	7.300	-0.000	0.000
y	-0.000	4.526	0.000
z	0.000	0.000	1.815

<r²> (average value of r²) Ų

<r2>	49.937
(<r2>)1/2	7.067