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	hartrees
Energy at 0K	-116.480108
Energy at 298.15K	-116.484233
HF Energy	-116.480108
Nuclear repulsion energy	64.468034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3377	3377	1.19
2	A'	3242	3242	33.05
3	A'	3211	3211	8.40
4	A'	3154	3154	34.05
5	A'	1646	1646	3.23
6	A'	1586	1586	6.55
7	A'	1533	1533	1.67
8	A'	1345	1345	2.00
9	A'	1212	1212	4.85
10	A'	987	987	0.04
11	A'	900	900	11.97
12	A'	444	444	5.94
13	A"	3198	3198	29.64
14	A"	1600	1600	5.86
15	A"	1147	1147	3.77
16	A"	911	911	1.00
17	A"	650	650	54.39
18	A"	196	196	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.449	0.000
C2	1.312	0.320	0.000
C3	-0.979	-0.690	0.000
H4	-0.416	1.447	0.000
H5	2.133	1.005	0.000
H6	-0.471	-1.643	0.000
H7	-1.620	-0.643	0.873
H8	-1.620	-0.643	-0.873

	C1	C2	C3	H4	H5	H6	H7	H8
C1		1.3181	1.5023	1.0810	2.2042	2.1449	2.1405	2.1405
C2	1.3181		2.5039	2.0629	1.0692	2.6519	3.2075	3.2075
C3	1.5023	2.5039		2.2099	3.5439	1.0807	1.0843	1.0843
H4	1.0810	2.0629	2.2099		2.5872	3.0909	2.5654	2.5654
H5	2.2042	1.0692	3.5439	2.5872		3.7138	4.1912	4.1912
H6	2.1449	2.6519	1.0807	3.0909	3.7138		1.7565	1.7565
H7	2.1405	3.2075	1.0843	2.5654	4.1912	1.7565		1.7464
H8	2.1405	3.2075	1.0843	2.5654	4.1912	1.7565	1.7464

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	134.560	C1	C3	H6	111.235
C1	C3	H7	110.651	C1	C3	H8	110.651
C2	C1	C3	125.062	C2	C1	H4	118.260
C3	C1	H4	116.678	H6	C3	H7	108.448
H6	C3	H8	108.448	H7	C3	H8	107.282

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

using model chemistry: ROHF/aug-cc-pVQZ

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	-0.357
2	C	-0.607
3	C	-0.696
4	H	0.452
5	H	0.444
6	H	0.308
7	H	0.229
8	H	0.229

	x	y	z	Total
	-0.536	0.424	0.000	0.683
CHELPG
AIM
ESP

<r²>	51.301
(<r²>)^1/2	7.162

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

using model chemistry: ROHF/aug-cc-pVQZ

States and conformations

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