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	hartrees
Energy at 0K	-117.266877
Energy at 298.15K	-117.270844
HF Energy	-117.266877
Nuclear repulsion energy	64.358632

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3250	3137	0.34
2	A'	3120	3012	17.19
3	A'	3027	2922	22.60
4	A'	3010	2906	17.19
5	A'	1688	1629	3.01
6	A'	1488	1436	10.80
7	A'	1410	1362	1.78
8	A'	1278	1233	1.42
9	A'	1109	1071	5.57
10	A'	933	901	1.69
11	A'	792	764	18.23
12	A'	412	398	8.81
13	A"	3074	2967	19.22
14	A"	1488	1437	8.91
15	A"	1067	1030	2.72
16	A"	819	790	2.22
17	A"	615	593	71.04
18	A"	193	186	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.443	0.000
C2	1.302	0.353	0.000
C3	-0.972	-0.707	0.000
H4	-0.449	1.443	0.000
H5	2.154	1.014	0.000
H6	-0.451	-1.664	0.000
H7	-1.620	-0.663	0.880
H8	-1.620	-0.663	-0.880

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3055	1.5049	1.0966	2.2288	2.1542	2.1493	2.1493
C2	1.3055		2.5086	2.0631	1.0786	2.6723	3.2162	3.2162
C3	1.5049	2.5086		2.2122	3.5682	1.0895	1.0936	1.0936
H4	1.0966	2.0631	2.2122		2.6384	3.1068	2.5649	2.5649
H5	2.2288	1.0786	3.5682	2.6384		3.7363	4.2225	4.2225
H6	2.1542	2.6723	1.0895	3.1068	3.7363		1.7725	1.7725
H7	2.1493	3.2162	1.0936	2.5649	4.2225	1.7725		1.7594
H8	2.1493	3.2162	1.0936	2.5649	4.2225	1.7725	1.7594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	138.217	C1	C3	H6	111.254
C1	C3	H7	110.612	C1	C3	H8	110.612
C2	C1	C3	126.262	C2	C1	H4	118.127
C3	C1	H4	115.611	H6	C3	H7	108.564
H6	C3	H8	108.564	H7	C3	H8	107.108

All results from a given calculation for CH₃CHCH (1-propenyl radical)

using model chemistry: B3LYP/TZVP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.142
2	C	-0.163
3	C	-0.336
4	H	0.135
5	H	0.130
6	H	0.131
7	H	0.122
8	H	0.122

	x	y	z	Total
	-0.626	0.484	0.000	0.791
CHELPG
AIM
ESP

	x	y	z
x	7.319	0.432	0.000
y	0.432	4.779	0.000
z	0.000	0.000	3.927

<r²>	51.556
(<r²>)^1/2	7.180

All results from a given calculation for CH3CHCH (1-propenyl radical)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for CH₃CHCH (1-propenyl radical)